From 384db2db73c4294b6780238435145cccf5936835 Mon Sep 17 00:00:00 2001 From: Christian Meisenbichler Date: Fri, 14 Nov 2008 12:26:51 +0100 Subject: [PATCH] =?utf8?q?iexciting-0.9.224=20-After=20lots=20of=20careful?= =?utf8?q?=20testing,=20Anton=20Kozhevnikov=20found=20a=20serious=20bug=20?= =?utf8?q?in=20the=20rotation=20of=20the=20first-variational=20eigenvector?= =?utf8?q?s.=20This=20has=20now=20been=20fixed=20-=20it=20affects=20only?= =?utf8?q?=20calculations=20which=20require=20the=20non-reduced=20k-point?= =?utf8?q?=20set=20and=20only=20then=20for=20certain=20symmetries,=20these?= =?utf8?q?=20include=20Hartree-Fock,=20OEP=20and=20optics.=20-Shigeru=20Su?= =?utf8?q?ehara=20implemented=20Pulay=20mixing=20(use=20mixtype=3D2),=20th?= =?utf8?q?is=20greatly=20improves=20the=20convergence=20rate=20of=20many?= =?utf8?q?=20calculations.=20Please=20be=20careful=20when=20using=20this?= =?utf8?q?=20with=20magnetic=20calculations.=20-F.=20Cricchio,=20F.=20Bult?= =?utf8?q?mark=20and=20L.=20Nordstr=C3=83=C2=B6m=20improved=20the=203D=20p?= =?utf8?q?lotting=20by=20allowing=20for=20arbitrary=20box-like=20regions?= =?utf8?q?=20in=20both=20real=20and=20reciprocal=20space=20(similar=20to?= =?utf8?q?=20plot2d)=20-FC,=20FB=20and=20LN=20also=20improved=20the=20Ferm?= =?utf8?q?i=20surface=20plotting=20in=20the=20same=20way,=20this=20now=20a?= =?utf8?q?lso=20resolves=20the=20Fermi=20surface=20into=20spin-up=20and=20?= =?utf8?q?down=20for=20the=20collinear=20magnetic=20case=20-GGA=20now=20wo?= =?utf8?q?rks=20with=20spin-orbit=20coupling,=20but=20it=20should=20not=20?= =?utf8?q?be=20used=20with=20general=20non-collinear=20magnetism=20-specie?= =?utf8?q?s=20files=20regenerated=20with=20slightly=20lower=20default=20se?= =?utf8?q?mi-core=20local-orbital=20linearisation=20energies=20-removed=20?= =?utf8?q?unnecessary=20local-orbitals=20from=20species=20files=20-iterati?= =?utf8?q?ve=20solver=20greatly=20improved,=20now=20also=20requires=20a=20?= =?utf8?q?step-length:=20tauseq=20-second-variational=20eigenvalues=20are?= =?utf8?q?=20no=20longer=20sorted=20for=20the=20collinear=20magnetic=20cas?= =?utf8?q?e=20-new=20examples=20added=20-minor=20bug=20fixes=20and=20optim?= =?utf8?q?isations=20Notes=20for=20developers=20-the=20arguments=20to=20ge?= =?utf8?q?nppts=20have=20changed=20to=20allow=20for=20generation=20in=20ar?= =?utf8?q?bitrary=20boxes?= MIME-Version: 1.0 Content-Type: text/plain; charset=utf8 Content-Transfer-Encoding: 8bit --- docs/exciting/exciting.pdf | Bin 620179 -> 627173 bytes docs/spacegroup/spacegroup.pdf | Bin 128036 -> 128792 bytes examples/Al-Fermi-surface/exciting.in | 17 +- examples/Al-Fermi-surface/fermi.general | 2 +- examples/Al-Fermi-surface/fermi.net | 26 +- examples/C60/C.in | 27 - examples/C60/exciting.in | 16 +- examples/GaAs/exciting.in | 2 +- examples/H2O-iterative/exciting.in | 8 +- examples/MgB2-Fermi-surface/exciting.in | 12 +- examples/Ni-Fermi-surface/exciting.in | 47 ++ examples/Ni-Fermi-surface/fermi.net | 577 ++++++++++++++++++++ .../fermi_dn.general} | 4 +- .../fermi_up.general} | 4 +- examples/Si-OEP/exciting.in | 51 ++ examples/Si-str-opt/exciting.in | 4 + examples/TiC-eg-t2g/exciting.in | 44 ++ examples/TiO2-linopt/exciting.in | 4 + examples/diamond-rho3D/exciting.in | 36 ++ .../fermi.general => diamond-rho3D/rho3d.general} | 4 +- examples/diamond-rho3D/rho3d.net | 531 +++++++++++++++++++ species/Ac.in | 6 +- species/Ag.in | 4 +- species/Al.in | 7 +- species/Am.in | 4 +- species/Ar.in | 7 +- species/As.in | 4 +- species/At.in | 4 +- species/Au.in | 4 +- species/B.in | 5 +- species/Ba.in | 6 +- species/Be.in | 8 +- species/Bi.in | 4 +- species/Bk.in | 4 +- species/Br.in | 4 +- species/C.in | 7 +- species/Ca.in | 9 +- species/Cd.in | 8 +- species/Ce.in | 4 +- species/Cf.in | 4 +- species/Cl.in | 7 +- species/Cm.in | 4 +- species/Co.in | 2 +- species/Cr.in | 4 +- species/Cs.in | 6 +- species/Cu.in | 2 +- species/Dy.in | 4 +- species/Er.in | 4 +- species/Es.in | 4 +- species/Eu.in | 4 +- species/F.in | 7 +- species/Fe.in | 4 +- species/Fm.in | 4 +- species/Fr.in | 6 +- species/Ga.in | 2 +- species/Gd.in | 4 +- species/Ge.in | 8 +- species/H.in | 8 +- species/He.in | 10 +- species/Hf.in | 6 +- species/Hg.in | 8 +- species/Ho.in | 4 +- species/I.in | 4 +- species/In.in | 4 +- species/Ir.in | 4 +- species/K.in | 9 +- species/Kr.in | 10 +- species/La.in | 4 +- species/Li.in | 10 +- species/Lr.in | 10 +- species/Lu.in | 10 +- species/Md.in | 4 +- species/Mg.in | 9 +- species/Mn.in | 4 +- species/Mo.in | 4 +- species/N.in | 7 +- species/Na.in | 9 +- species/Nb.in | 4 +- species/Nd.in | 4 +- species/Ne.in | 7 +- species/Ni.in | 2 +- species/No.in | 4 +- species/Np.in | 4 +- species/O.in | 7 +- species/Os.in | 6 +- species/P.in | 7 +- species/Pa.in | 4 +- species/Pb.in | 8 +- species/Pd.in | 4 +- species/Pm.in | 4 +- species/Po.in | 4 +- species/Pr.in | 4 +- species/Pt.in | 4 +- species/Pu.in | 4 +- species/Ra.in | 6 +- species/Rb.in | 9 +- species/Re.in | 6 +- species/Rf.in | 6 +- species/Rh.in | 4 +- species/Rn.in | 10 +- species/Ru.in | 4 +- species/S.in | 7 +- species/Sb.in | 8 +- species/Sc.in | 4 +- species/Se.in | 4 +- species/Si.in | 3 +- species/Sm.in | 4 +- species/Sn.in | 10 +- species/Sr.in | 9 +- species/Ta.in | 6 +- species/Tb.in | 4 +- species/Tc.in | 4 +- species/Te.in | 4 +- species/Th.in | 6 +- species/Ti.in | 4 +- species/Tl.in | 4 +- species/Tm.in | 4 +- species/U.in | 4 +- species/V.in | 4 +- species/W.in | 6 +- species/Xe.in | 4 +- species/Y.in | 4 +- species/Yb.in | 4 +- species/Zn.in | 8 +- species/Zr.in | 4 +- src/BLAS/Makefile | 12 +- src/BLAS/dspmv.f | 262 --------- src/BLAS/dspr2.f | 230 -------- src/BLAS/{dspr.f => dsyr.f} | 98 ++-- src/BLAS/dtpmv.f | 290 ---------- src/BLAS/dtpsv.f | 293 ---------- src/BLAS/zhemm.f | 298 ----------- src/BLAS/zherk.f | 327 ------------ src/BLAS/ztrsv.f | 312 ----------- src/LAPACK/Makefile | 25 +- src/LAPACK/disnan.f | 33 ++ src/LAPACK/dlaisnan.f | 41 ++ src/LAPACK/dlansp.f | 196 ------- src/LAPACK/dlasyf.f | 587 +++++++++++++++++++++ src/LAPACK/dopgtr.f | 160 ------ src/LAPACK/dopmtr.f | 257 --------- src/LAPACK/dpptrf.f | 177 ------- src/LAPACK/dspevx.f | 381 ------------- src/LAPACK/dspgst.f | 208 -------- src/LAPACK/dspgvx.f | 292 ---------- src/LAPACK/dsptrd.f | 228 -------- src/LAPACK/dstein.f | 361 ------------- src/LAPACK/dsysv.f | 174 ++++++ src/LAPACK/dsytf2.f | 521 ++++++++++++++++++ src/LAPACK/dsytrf.f | 287 ++++++++++ src/LAPACK/dsytrs.f | 369 +++++++++++++ src/LAPACK/zheevx.f | 439 --------------- src/LAPACK/zhegs2.f | 224 -------- src/LAPACK/zhegst.f | 259 --------- src/LAPACK/zhegvx.f | 336 ------------ src/LAPACK/zlacpy.f | 90 ---- src/LAPACK/zlaev2.f | 95 ---- src/LAPACK/zpotf2.f | 174 ------ src/LAPACK/zpotrf.f | 186 ------- src/LAPACK/zunm2l.f | 196 ------- src/LAPACK/zunm2r.f | 201 ------- src/LAPACK/zunmql.f | 261 --------- src/LAPACK/zunmqr.f | 260 --------- src/LAPACK/zunmtr.f | 222 -------- src/Makefile | 47 +- src/energy.f90 | 6 +- src/fermisurf.f90 | 215 +++++--- src/genppts.f90 | 63 ++- src/getevecfv.f90 | 75 ++- src/gndstate.f90 | 3 +- src/hartfock.f90 | 60 ++- src/init0.f90 | 6 +- src/init1.f90 | 15 +- src/init2.f90 | 15 +- src/main.f90 | 46 +- src/mixadapt.f90 | 2 +- src/mixerifc.f90 | 15 + src/mixpulay.f90 | 117 ++++ src/modmain.f90 | 12 +- src/plot2d.f90 | 6 +- src/plot3d.f90 | 53 +- src/readinput.f90 | 291 +--------- src/readspecies.f90 | 262 +++++++++ src/seceqnit.f90 | 100 ++-- src/seceqnsv.f90 | 16 +- src/species/species.f90 | 70 +-- src/vnlrho.f90 | 10 +- src/vnlrhomt.f90 | 6 +- src/writeinfo.f90 | 5 +- src/xc_vbh.f90 | 2 +- 190 files changed, 4623 insertions(+), 8239 deletions(-) rewrite docs/exciting/exciting.pdf (72%) delete mode 100644 examples/C60/C.in create mode 100644 examples/Ni-Fermi-surface/exciting.in create mode 100644 examples/Ni-Fermi-surface/fermi.net copy examples/{Al-Fermi-surface/fermi.general => Ni-Fermi-surface/fermi_dn.general} (76%) copy examples/{Al-Fermi-surface/fermi.general => Ni-Fermi-surface/fermi_up.general} (76%) create mode 100644 examples/Si-OEP/exciting.in create mode 100644 examples/TiC-eg-t2g/exciting.in create mode 100644 examples/diamond-rho3D/exciting.in copy examples/{Al-Fermi-surface/fermi.general => diamond-rho3D/rho3d.general} (77%) create mode 100644 examples/diamond-rho3D/rho3d.net delete mode 100644 src/BLAS/dspmv.f delete mode 100644 src/BLAS/dspr2.f rename src/BLAS/{dspr.f => dsyr.f} (58%) delete mode 100644 src/BLAS/dtpmv.f delete mode 100644 src/BLAS/dtpsv.f delete mode 100644 src/BLAS/zhemm.f delete mode 100644 src/BLAS/zherk.f delete mode 100644 src/BLAS/ztrsv.f create mode 100644 src/LAPACK/disnan.f create mode 100644 src/LAPACK/dlaisnan.f delete mode 100644 src/LAPACK/dlansp.f create mode 100644 src/LAPACK/dlasyf.f delete mode 100644 src/LAPACK/dopgtr.f delete mode 100644 src/LAPACK/dopmtr.f delete mode 100644 src/LAPACK/dpptrf.f delete mode 100644 src/LAPACK/dspevx.f delete mode 100644 src/LAPACK/dspgst.f delete mode 100644 src/LAPACK/dspgvx.f delete mode 100644 src/LAPACK/dsptrd.f delete mode 100644 src/LAPACK/dstein.f create mode 100644 src/LAPACK/dsysv.f create mode 100644 src/LAPACK/dsytf2.f create mode 100644 src/LAPACK/dsytrf.f create mode 100644 src/LAPACK/dsytrs.f delete mode 100644 src/LAPACK/zheevx.f delete mode 100644 src/LAPACK/zhegs2.f delete mode 100644 src/LAPACK/zhegst.f delete mode 100644 src/LAPACK/zhegvx.f delete mode 100644 src/LAPACK/zlacpy.f delete mode 100644 src/LAPACK/zlaev2.f delete mode 100644 src/LAPACK/zpotf2.f delete mode 100644 src/LAPACK/zpotrf.f delete mode 100644 src/LAPACK/zunm2l.f delete mode 100644 src/LAPACK/zunm2r.f delete mode 100644 src/LAPACK/zunmql.f delete mode 100644 src/LAPACK/zunmqr.f delete mode 100644 src/LAPACK/zunmtr.f rewrite src/fermisurf.f90 (69%) create mode 100644 src/mixpulay.f90 create mode 100644 src/readspecies.f90 diff --git a/docs/exciting/exciting.pdf b/docs/exciting/exciting.pdf dissimilarity index 72% 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zmPydd$08)zPa8-OY`23+lx?#x$vjLKgR^c&Cx%$Ah_YRg_9h%)6+{0r;}GCC9OuT4 zaaK?u2{0Rn(GJcm3!_(v{p>*OSAu?FSW^oDthK^$9Qao1Pi8>xID4-U7-RJap&Q4* zh;L6Q6N4at*-HW@estgOWdLYd7XBs0}(}N>8+uKq2`#5p~MmRzgO0cblR*j_v0kYZYg<|PLq9_|9 z5tcpx{P&A3`U6N$I)Z}SLzA5Kwy>s_E{X!WB&4OKgF&b!O6YFV($ONdFkMU+fi%?r iZ^Ui^4Gn< ( +) { + // + // node Import[1]: x = 147, y = 71, inputs = 6, label = Import + // input[1]: defaulting = 0, visible = 1, type = 32, value = "fermi_up.general" + // +main_Import_1_out_1 = + Import( + main_Import_1_in_1, + main_Import_1_in_2, + main_Import_1_in_3, + main_Import_1_in_4, + main_Import_1_in_5, + main_Import_1_in_6 + ) [instance: 1, cache: 1]; + // + // node Isosurface[1]: x = 146, y = 196, inputs = 6, label = Isosurface + // input[2]: defaulting = 0, visible = 1, type = 5, value = 0.0 + // +main_Isosurface_1_out_1 = + Isosurface( + main_Import_1_out_1, + main_Isosurface_1_in_2, + main_Isosurface_1_in_3, + main_Isosurface_1_in_4, + main_Isosurface_1_in_5, + main_Isosurface_1_in_6 + ) [instance: 1, cache: 1]; + // + // node Color[1]: x = 154, y = 315, inputs = 5, label = Color + // input[2]: defaulting = 0, visible = 1, type = 32, value = "green" + // +main_Color_1_out_1 = + Color( + main_Isosurface_1_out_1, + main_Color_1_in_2, + main_Color_1_in_3, + main_Color_1_in_4, + main_Color_1_in_5 + ) [instance: 1, cache: 1]; + // + // node Import[2]: x = 291, y = 73, inputs = 6, label = Import + // input[1]: defaulting = 0, visible = 1, type = 32, value = "fermi_dn.general" + // +main_Import_2_out_1 = + Import( + main_Import_2_in_1, + main_Import_2_in_2, + main_Import_2_in_3, + main_Import_2_in_4, + main_Import_2_in_5, + main_Import_2_in_6 + ) [instance: 2, cache: 1]; + // + // node Isosurface[2]: x = 290, y = 194, inputs = 6, label = Isosurface + // input[2]: defaulting = 0, visible = 1, type = 5, value = 0.0 + // +main_Isosurface_2_out_1 = + Isosurface( + main_Import_2_out_1, + main_Isosurface_2_in_2, + main_Isosurface_2_in_3, + main_Isosurface_2_in_4, + main_Isosurface_2_in_5, + main_Isosurface_2_in_6 + ) [instance: 2, cache: 1]; + // + // node Color[2]: x = 300, y = 313, inputs = 5, label = Color + // input[2]: defaulting = 0, visible = 1, type = 32, value = "yellow" + // +main_Color_2_out_1 = + Color( + main_Isosurface_2_out_1, + main_Color_2_in_2, + main_Color_2_in_3, + main_Color_2_in_4, + main_Color_2_in_5 + ) [instance: 2, cache: 1]; + // + // node Collect[1]: x = 231, y = 399, inputs = 2, label = Collect + // +main_Collect_1_out_1 = + Collect( + main_Color_1_out_1, + main_Color_2_out_1 + ) [instance: 1, cache: 1]; + // + // node Image[2]: x = 283, y = 486, inputs = 49, label = Image + // input[1]: defaulting = 0, visible = 0, type = 32, value = "Image_2" + // input[4]: defaulting = 0, visible = 0, type = 1, value = 1 + // input[5]: defaulting = 0, visible = 0, type = 8, value = [0.459851 0.459851 0.459851] + // input[6]: defaulting = 0, visible = 0, type = 8, value = [5.36756 3.53923 7.97489] + // input[7]: defaulting = 0, visible = 0, type = 5, value = 5.08525 + // input[8]: defaulting = 0, visible = 0, type = 1, value = 640 + // input[9]: defaulting = 0, visible = 0, type = 5, value = 0.75 + // input[10]: defaulting = 0, visible = 0, type = 8, value = [-0.0834371 0.940039 -0.330704] + // input[11]: defaulting = 1, visible = 0, type = 5, value = 30.0002 + // input[12]: defaulting = 0, visible = 0, type = 1, value = 0 + // input[14]: defaulting = 0, visible = 0, type = 1, value = 1 + // input[15]: defaulting = 1, visible = 0, type = 32, value = "none" + // input[16]: defaulting = 1, visible = 0, type = 32, value = "none" + // input[17]: defaulting = 1, visible = 0, type = 1, value = 1 + // input[18]: defaulting = 1, visible = 0, type = 1, value = 1 + // input[19]: defaulting = 0, visible = 0, type = 1, value = 0 + // input[29]: defaulting = 1, visible = 0, type = 3, value = 0 + // input[41]: defaulting = 0, visible = 0, type = 32, value = "none" + // depth: value = 24 + // window: position = (0.0104,0.0600), size = 0.4542x0.5800, screen = 0 + // internal caching: 1 + // +main_Image_2_out_1, +main_Image_2_out_2, +main_Image_2_out_3 = + Image( + main_Image_2_in_1, + main_Collect_1_out_1, + main_Image_2_in_3, + main_Image_2_in_4, + main_Image_2_in_5, + main_Image_2_in_6, + main_Image_2_in_7, + main_Image_2_in_8, + main_Image_2_in_9, + main_Image_2_in_10, + main_Image_2_in_11, + main_Image_2_in_12, + main_Image_2_in_13, + main_Image_2_in_14, + main_Image_2_in_15, + main_Image_2_in_16, + main_Image_2_in_17, + main_Image_2_in_18, + main_Image_2_in_19, + main_Image_2_in_20, + main_Image_2_in_21, + main_Image_2_in_22, + main_Image_2_in_23, + main_Image_2_in_24, + main_Image_2_in_25, + main_Image_2_in_26, + main_Image_2_in_27, + main_Image_2_in_28, + main_Image_2_in_29, + main_Image_2_in_30, + main_Image_2_in_31, + main_Image_2_in_32, + main_Image_2_in_33, + main_Image_2_in_34, + main_Image_2_in_35, + main_Image_2_in_36, + main_Image_2_in_37, + main_Image_2_in_38, + main_Image_2_in_39, + main_Image_2_in_40, + main_Image_2_in_41, + main_Image_2_in_42, + main_Image_2_in_43, + main_Image_2_in_44, + main_Image_2_in_45, + main_Image_2_in_46, + main_Image_2_in_47, + main_Image_2_in_48, + main_Image_2_in_49 + ) [instance: 2, cache: 1]; +// network: end of macro body +CacheScene(main_Image_2_in_1, main_Image_2_out_1, main_Image_2_out_2); +} +main_Import_1_in_1 = "fermi_up.general"; +main_Import_1_in_2 = NULL; +main_Import_1_in_3 = NULL; +main_Import_1_in_4 = NULL; +main_Import_1_in_5 = NULL; +main_Import_1_in_6 = NULL; +main_Import_1_out_1 = NULL; +main_Isosurface_1_in_2 = 0.0; +main_Isosurface_1_in_3 = NULL; +main_Isosurface_1_in_4 = NULL; +main_Isosurface_1_in_5 = NULL; +main_Isosurface_1_in_6 = NULL; +main_Isosurface_1_out_1 = NULL; +main_Color_1_in_2 = "green"; +main_Color_1_in_3 = NULL; +main_Color_1_in_4 = NULL; +main_Color_1_in_5 = NULL; +main_Color_1_out_1 = NULL; +main_Import_2_in_1 = "fermi_dn.general"; +main_Import_2_in_2 = NULL; +main_Import_2_in_3 = NULL; +main_Import_2_in_4 = NULL; +main_Import_2_in_5 = NULL; +main_Import_2_in_6 = NULL; +main_Import_2_out_1 = NULL; +main_Isosurface_2_in_2 = 0.0; +main_Isosurface_2_in_3 = NULL; +main_Isosurface_2_in_4 = NULL; +main_Isosurface_2_in_5 = NULL; +main_Isosurface_2_in_6 = NULL; +main_Isosurface_2_out_1 = NULL; +main_Color_2_in_2 = "yellow"; +main_Color_2_in_3 = NULL; +main_Color_2_in_4 = NULL; +main_Color_2_in_5 = NULL; +main_Color_2_out_1 = NULL; +main_Collect_1_out_1 = NULL; +macro Image( + id, + object, + where, + useVector, + to, + from, + width, + resolution, + aspect, + up, + viewAngle, + perspective, + options, + buttonState = 1, + buttonUpApprox = "none", + buttonDownApprox = "none", + buttonUpDensity = 1, + buttonDownDensity = 1, + renderMode = 0, + defaultCamera, + reset, + backgroundColor, + throttle, + RECenable = 0, + RECfile, + RECformat, + RECresolution, + RECaspect, + AAenable = 0, + AAlabels, + AAticks, + AAcorners, + AAframe, + AAadjust, + AAcursor, + AAgrid, + AAcolors, + AAannotation, + AAlabelscale, + AAfont, + interactionMode, + title, + AAxTickLocs, + AAyTickLocs, + AAzTickLocs, + AAxTickLabels, + AAyTickLabels, + AAzTickLabels, + webOptions) -> ( + object, + camera, + where) +{ + ImageMessage( + id, + backgroundColor, + throttle, + RECenable, + RECfile, + RECformat, + RECresolution, + RECaspect, + AAenable, + AAlabels, + AAticks, + AAcorners, + AAframe, + AAadjust, + AAcursor, + AAgrid, + AAcolors, + AAannotation, + AAlabelscale, + AAfont, + AAxTickLocs, + AAyTickLocs, + AAzTickLocs, + AAxTickLabels, + AAyTickLabels, + AAzTickLabels, + interactionMode, + title, + renderMode, + buttonUpApprox, + buttonDownApprox, + buttonUpDensity, + buttonDownDensity) [instance: 1, cache: 1]; + autoCamera = + AutoCamera( + object, + "front", + object, + resolution, + aspect, + [0,1,0], + perspective, + viewAngle, + backgroundColor) [instance: 1, cache: 1]; + realCamera = + Camera( + to, + from, + width, + resolution, + aspect, + up, + perspective, + viewAngle, + backgroundColor) [instance: 1, cache: 1]; + coloredDefaultCamera = + UpdateCamera(defaultCamera, + background=backgroundColor) [instance: 1, cache: 1]; + nullDefaultCamera = + Inquire(defaultCamera, + "is null + 1") [instance: 1, cache: 1]; + resetCamera = + Switch( + nullDefaultCamera, + coloredDefaultCamera, + autoCamera) [instance: 1, cache: 1]; + resetNull = + Inquire( + reset, + "is null + 1") [instance: 2, cache: 1]; + reset = + Switch( + resetNull, + reset, + 0) [instance: 2, cache: 1]; + whichCamera = + Compute( + "($0 != 0 || $1 == 0) ? 1 : 2", + reset, + useVector) [instance: 1, cache: 1]; + camera = Switch( + whichCamera, + resetCamera, + realCamera) [instance: 3, cache: 1]; + AAobject = + AutoAxes( + object, + camera, + AAlabels, + AAticks, + AAcorners, + AAframe, + AAadjust, + AAcursor, + AAgrid, + AAcolors, + AAannotation, + AAlabelscale, + AAfont, + AAxTickLocs, + AAyTickLocs, + AAzTickLocs, + AAxTickLabels, + AAyTickLabels, + AAzTickLabels) [instance: 1, cache: 1]; + switchAAenable = Compute("$0+1", + AAenable) [instance: 2, cache: 1]; + object = Switch( + switchAAenable, + object, + AAobject) [instance:4, cache: 1]; + SWapproximation_options = + Switch( + buttonState, + buttonUpApprox, + buttonDownApprox) [instance: 5, cache: 1]; + SWdensity_options = + Switch( + buttonState, + buttonUpDensity, + buttonDownDensity) [instance: 6, cache: 1]; + HWapproximation_options = + Format( + "%s,%s", + buttonDownApprox, + buttonUpApprox) [instance: 1, cache: 1]; + HWdensity_options = + Format( + "%d,%d", + buttonDownDensity, + buttonUpDensity) [instance: 2, cache: 1]; + switchRenderMode = Compute( + "$0+1", + renderMode) [instance: 3, cache: 1]; + approximation_options = Switch( + switchRenderMode, + SWapproximation_options, + HWapproximation_options) [instance: 7, cache: 1]; + density_options = Switch( + switchRenderMode, + SWdensity_options, + HWdensity_options) [instance: 8, cache: 1]; + renderModeString = Switch( + switchRenderMode, + "software", + "hardware")[instance: 9, cache: 1]; + object_tag = Inquire( + object, + "object tag")[instance: 3, cache: 1]; + annoted_object = + Options( + object, + "send boxes", + 0, + "cache", + 1, + "object tag", + object_tag, + "ddcamera", + whichCamera, + "rendering approximation", + approximation_options, + "render every", + density_options, + "button state", + buttonState, + "rendering mode", + renderModeString) [instance: 1, cache: 1]; + RECresNull = + Inquire( + RECresolution, + "is null + 1") [instance: 4, cache: 1]; + ImageResolution = + Inquire( + camera, + "camera resolution") [instance: 5, cache: 1]; + RECresolution = + Switch( + RECresNull, + RECresolution, + ImageResolution) [instance: 10, cache: 1]; + RECaspectNull = + Inquire( + RECaspect, + "is null + 1") [instance: 6, cache: 1]; + ImageAspect = + Inquire( + camera, + "camera aspect") [instance: 7, cache: 1]; + RECaspect = + Switch( + RECaspectNull, + RECaspect, + ImageAspect) [instance: 11, cache: 1]; + switchRECenable = Compute( + "$0 == 0 ? 1 : (($2 == $3) && ($4 == $5)) ? ($1 == 1 ? 2 : 3) : 4", + RECenable, + switchRenderMode, + RECresolution, + ImageResolution, + RECaspect, + ImageAspect) [instance: 4, cache: 1]; + NoRECobject, RECNoRerenderObject, RECNoRerHW, RECRerenderObject = Route(switchRECenable, annoted_object); + Display( + NoRECobject, + camera, + where, + throttle) [instance: 1, cache: 1]; + image = + Render( + RECNoRerenderObject, + camera) [instance: 1, cache: 1]; + Display( + image, + NULL, + where, + throttle) [instance: 2, cache: 1]; + WriteImage( + image, + RECfile, + RECformat) [instance: 1, cache: 1]; + rec_where = Display( + RECNoRerHW, + camera, + where, + throttle) [instance: 1, cache: 0]; + rec_image = ReadImageWindow( + rec_where) [instance: 1, cache: 1]; + WriteImage( + rec_image, + RECfile, + RECformat) [instance: 1, cache: 1]; + RECupdateCamera = + UpdateCamera( + camera, + resolution=RECresolution, + aspect=RECaspect) [instance: 2, cache: 1]; + Display( + RECRerenderObject, + camera, + where, + throttle) [instance: 1, cache: 1]; + RECRerenderObject = + ScaleScreen( + RECRerenderObject, + NULL, + RECresolution, + camera) [instance: 1, cache: 1]; + image = + Render( + RECRerenderObject, + RECupdateCamera) [instance: 2, cache: 1]; + WriteImage( + image, + RECfile, + RECformat) [instance: 2, cache: 1]; +} +main_Image_2_in_1 = "Image_2"; +main_Image_2_in_3 = "X24,,"; +main_Image_2_in_4 = 1; +main_Image_2_in_5 = [0.459851 0.459851 0.459851]; +main_Image_2_in_6 = [5.36756 3.53923 7.97489]; +main_Image_2_in_7 = 5.08525; +main_Image_2_in_8 = 640; +main_Image_2_in_9 = 0.75; +main_Image_2_in_10 = [-0.0834371 0.940039 -0.330704]; +main_Image_2_in_11 = NULL; +main_Image_2_in_12 = 0; +main_Image_2_in_13 = NULL; +main_Image_2_in_14 = 1; +main_Image_2_in_15 = NULL; +main_Image_2_in_16 = NULL; +main_Image_2_in_17 = NULL; +main_Image_2_in_18 = NULL; +main_Image_2_in_19 = 0; +main_Image_2_in_20 = NULL; +main_Image_2_in_21 = NULL; +main_Image_2_in_22 = NULL; +main_Image_2_in_23 = NULL; +main_Image_2_in_25 = NULL; +main_Image_2_in_26 = NULL; +main_Image_2_in_27 = NULL; +main_Image_2_in_28 = NULL; +main_Image_2_in_29 = NULL; +main_Image_2_in_30 = NULL; +main_Image_2_in_31 = NULL; +main_Image_2_in_32 = NULL; +main_Image_2_in_33 = NULL; +main_Image_2_in_34 = NULL; +main_Image_2_in_35 = NULL; +main_Image_2_in_36 = NULL; +main_Image_2_in_37 = NULL; +main_Image_2_in_38 = NULL; +main_Image_2_in_39 = NULL; +main_Image_2_in_40 = NULL; +main_Image_2_in_41 = "none"; +main_Image_2_in_42 = NULL; +main_Image_2_in_43 = NULL; +main_Image_2_in_44 = NULL; +main_Image_2_in_45 = NULL; +main_Image_2_in_46 = NULL; +main_Image_2_in_47 = NULL; +main_Image_2_in_48 = NULL; +main_Image_2_in_49 = NULL; +Executive("product version 4 4 0"); +$sync +main(); diff --git a/examples/Al-Fermi-surface/fermi.general b/examples/Ni-Fermi-surface/fermi_dn.general similarity index 76% copy from examples/Al-Fermi-surface/fermi.general copy to examples/Ni-Fermi-surface/fermi_dn.general index 81c3f21..e756ff6 100644 --- a/examples/Al-Fermi-surface/fermi.general +++ b/examples/Ni-Fermi-surface/fermi_dn.general @@ -1,5 +1,5 @@ -file = ./FERMISURF.OUT -grid = 24 x 24 x 24 +file = ./FERMISURF_DN.OUT +grid = 40 x 40 x 40 format = ascii interleaving = field majority = column diff --git a/examples/Al-Fermi-surface/fermi.general b/examples/Ni-Fermi-surface/fermi_up.general similarity index 76% copy from examples/Al-Fermi-surface/fermi.general copy to examples/Ni-Fermi-surface/fermi_up.general index 81c3f21..53affa7 100644 --- a/examples/Al-Fermi-surface/fermi.general +++ b/examples/Ni-Fermi-surface/fermi_up.general @@ -1,5 +1,5 @@ -file = ./FERMISURF.OUT -grid = 24 x 24 x 24 +file = ./FERMISURF_UP.OUT +grid = 40 x 40 x 40 format = ascii interleaving = field majority = column diff --git a/examples/Si-OEP/exciting.in b/examples/Si-OEP/exciting.in new file mode 100644 index 0000000..a5911c4 --- /dev/null +++ b/examples/Si-OEP/exciting.in @@ -0,0 +1,51 @@ + +! Optimised effective potential calculation of silicon. An iterative proceedure +! is used to find the optimised potential [Phys. Rev. Lett. 98, 196405 (2007)]. +! Note that the exact exchange energy is calculated only during the last +! self-consistent loop, which is the reason why the final total energy is +! different from those calculated in previous loops. + +tasks + 0 + 20 + +! exact exchange only (no correlation) +xctype + -1 + +! large number of OEP iterations to converge the gap +maxitoep + 200 + +avec + 5.13 5.13 0.00 + 5.13 0.00 5.13 + 0.00 5.13 5.13 + +sppath + '../../species/' + +atoms + 1 : nspecies + 'Si.in' : spfname + 2 : natoms + 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt + 0.25 0.25 0.25 0.0 0.0 0.0 + +ngridk + 2 2 2 + +vkloff + 0.25 0.5 0.625 + +! These are the vertices to be joined for the band structure plot +plot1d + 7 200 : nvp1d, npp1d + 0.0 0.0 1.0 : vlvp1d + 0.5 0.5 1.0 + 0.0 0.0 0.0 + 0.5 0.0 0.0 + 0.5 0.5 0.0 + 0.5 0.25 -0.25 + 0.5 0.0 0.0 + diff --git a/examples/Si-str-opt/exciting.in b/examples/Si-str-opt/exciting.in index d5ffa14..334544d 100644 --- a/examples/Si-str-opt/exciting.in +++ b/examples/Si-str-opt/exciting.in @@ -5,6 +5,10 @@ tasks 2 +! use Pulay mixing of the potential +mixtype + 2 + avec 5.13 5.13 0.00 5.13 0.00 5.13 diff --git a/examples/TiC-eg-t2g/exciting.in b/examples/TiC-eg-t2g/exciting.in new file mode 100644 index 0000000..65511f6 --- /dev/null +++ b/examples/TiC-eg-t2g/exciting.in @@ -0,0 +1,44 @@ + +! Density of states of TiC resolved into irreducible representations. When +! lmirep is set to .true., the Y_lm basis is transformed into one in which the +! site symmetries are block diagonal. The band characters determined from the +! density matrix expressed in this basis correspond therefore to irreducible +! representations (IR). + +! In this example, we want the e_g and t_2g resolved DOS for the Ti atom. The +! ELMIREP.OUT file contains a set of eigenvalues, the degeneracies of which +! allow for easy identification of the IR. For l = 2, the 3-fold degeneracy is +! the t_2g IR, while the 2-fold is the e_g IR. Adding together curves 5, 6 and 7 +! in the file PDOS_S01_A0001.OUT will give the t_2g plot, and adding curves 8 +! and 9 will give the e_g plot. + +tasks + 0 + 10 + +lmirep + .true. + +avec + 0.5 0.5 0.0 + 0.5 0.0 0.5 + 0.0 0.5 0.5 + +scale + 8.1787 + +sppath + '../../species/' + +atoms + 2 : nspecies + 'Ti.in' : spfname + 1 : natoms + 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt + 'C.in' + 1 + 0.5 0.5 0.5 0.0 0.0 0.0 + +ngridk + 8 8 8 + diff --git a/examples/TiO2-linopt/exciting.in b/examples/TiO2-linopt/exciting.in index 20aba5e..3d8ecef 100644 --- a/examples/TiO2-linopt/exciting.in +++ b/examples/TiO2-linopt/exciting.in @@ -11,6 +11,10 @@ tasks swidth 0.005 +! use Pulay mixing for fast convergence +mixtype + 2 + avec 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 diff --git a/examples/diamond-rho3D/exciting.in b/examples/diamond-rho3D/exciting.in new file mode 100644 index 0000000..652c119 --- /dev/null +++ b/examples/diamond-rho3D/exciting.in @@ -0,0 +1,36 @@ + +! 3D plot of the charge density of diamond using OpenDX. + +tasks + 0 + 33 + +! define box corners and grid size for 3D plot, first point is the origin +plot3d + 0.0 0.0 0.0 : vclp3d + 2.0 0.0 0.0 + 0.0 2.0 0.0 + 0.0 0.0 2.0 + 80 80 80 + +avec + 3.3637 3.3637 0.0000 + 3.3637 0.0000 3.3637 + 0.0000 3.3637 3.3637 + +sppath + '../../species/' + +atoms + 1 : nspecies + 'C.in' : spfname + 2 : natoms + 0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt + 0.25 0.25 0.25 0.0 0.0 0.0 + +ngridk + 2 2 2 + +vkloff + 0.25 0.5 0.625 + diff --git a/examples/Al-Fermi-surface/fermi.general b/examples/diamond-rho3D/rho3d.general similarity index 77% copy from examples/Al-Fermi-surface/fermi.general copy to examples/diamond-rho3D/rho3d.general index 81c3f21..2815c3b 100644 --- a/examples/Al-Fermi-surface/fermi.general +++ b/examples/diamond-rho3D/rho3d.general @@ -1,5 +1,5 @@ -file = ./FERMISURF.OUT -grid = 24 x 24 x 24 +file = RHO3D.OUT +grid = 80 x 80 x 80 format = ascii interleaving = field majority = column diff --git a/examples/diamond-rho3D/rho3d.net b/examples/diamond-rho3D/rho3d.net new file mode 100644 index 0000000..64b41ae --- /dev/null +++ b/examples/diamond-rho3D/rho3d.net @@ -0,0 +1,531 @@ +// +// time: Fri Sep 26 23:37:42 2008 +// +// version: 3.2.0 (format), 4.4.0 (DX) +// +// +// MODULE main +// workspace: width = 298, height = 472 +// layout: snap = 0, width = 50, height = 50, align = NN +// +macro main( +) -> ( +) { + // + // node Import[1]: x = 56, y = 47, inputs = 6, label = Import + // input[1]: defaulting = 0, visible = 1, type = 32, value = "rho3d.general" + // +main_Import_1_out_1 = + Import( + main_Import_1_in_1, + main_Import_1_in_2, + main_Import_1_in_3, + main_Import_1_in_4, + main_Import_1_in_5, + main_Import_1_in_6 + ) [instance: 1, cache: 1]; + // + // node Isosurface[2]: x = 220, y = 121, inputs = 6, label = Isosurface + // input[2]: defaulting = 0, visible = 1, type = 5, value = 0.04 + // +main_Isosurface_2_out_1 = + Isosurface( + main_Import_1_out_1, + main_Isosurface_2_in_2, + main_Isosurface_2_in_3, + main_Isosurface_2_in_4, + main_Isosurface_2_in_5, + main_Isosurface_2_in_6 + ) [instance: 2, cache: 1]; + // + // node Color[1]: x = 72, y = 232, inputs = 5, label = Color + // input[2]: defaulting = 0, visible = 1, type = 32, value = "white" + // input[4]: defaulting = 0, visible = 0, type = 32, value = "front colors" + // +main_Color_1_out_1 = + Color( + main_Isosurface_2_out_1, + main_Color_1_in_2, + main_Color_1_in_3, + main_Color_1_in_4, + main_Color_1_in_5 + ) [instance: 1, cache: 1]; + // + // node Color[2]: x = 69, y = 316, inputs = 5, label = Color + // input[2]: defaulting = 0, visible = 1, type = 32, value = "orange" + // input[4]: defaulting = 0, visible = 0, type = 32, value = "back colors" + // +main_Color_2_out_1 = + Color( + main_Color_1_out_1, + main_Color_2_in_2, + main_Color_2_in_3, + main_Color_2_in_4, + main_Color_2_in_5 + ) [instance: 2, cache: 1]; + // + // node Image[4]: x = 223, y = 410, inputs = 49, label = Image + // input[1]: defaulting = 0, visible = 0, type = 32, value = "Image_4" + // input[4]: defaulting = 0, visible = 0, type = 1, value = 1 + // input[5]: defaulting = 0, visible = 0, type = 8, value = [7.29024 7.29024 7.29024] + // input[6]: defaulting = 0, visible = 0, type = 8, value = [-4.66221 51.8696 -4.66221] + // input[7]: defaulting = 0, visible = 0, type = 5, value = 21.0859 + // input[8]: defaulting = 0, visible = 0, type = 1, value = 640 + // input[9]: defaulting = 0, visible = 0, type = 5, value = 0.75 + // input[10]: defaulting = 0, visible = 0, type = 8, value = [0 0 -1] + // input[11]: defaulting = 1, visible = 0, type = 5, value = 24.9389 + // input[12]: defaulting = 0, visible = 0, type = 1, value = 0 + // input[14]: defaulting = 0, visible = 0, type = 1, value = 1 + // input[15]: defaulting = 1, visible = 0, type = 32, value = "none" + // input[16]: defaulting = 1, visible = 0, type = 32, value = "none" + // input[17]: defaulting = 1, visible = 0, type = 1, value = 1 + // input[18]: defaulting = 1, visible = 0, type = 1, value = 1 + // input[19]: defaulting = 0, visible = 0, type = 1, value = 0 + // input[29]: defaulting = 1, visible = 0, type = 3, value = 0 + // input[41]: defaulting = 0, visible = 0, type = 32, value = "zoom" + // depth: value = 24 + // window: position = (0.0104,0.0600), size = 0.4542x0.5800, screen = 0 + // internal caching: 1 + // +main_Image_4_out_1, +main_Image_4_out_2, +main_Image_4_out_3 = + Image( + main_Image_4_in_1, + main_Color_2_out_1, + main_Image_4_in_3, + main_Image_4_in_4, + main_Image_4_in_5, + main_Image_4_in_6, + main_Image_4_in_7, + main_Image_4_in_8, + main_Image_4_in_9, + main_Image_4_in_10, + main_Image_4_in_11, + main_Image_4_in_12, + main_Image_4_in_13, + main_Image_4_in_14, + main_Image_4_in_15, + main_Image_4_in_16, + main_Image_4_in_17, + main_Image_4_in_18, + main_Image_4_in_19, + main_Image_4_in_20, + main_Image_4_in_21, + main_Image_4_in_22, + main_Image_4_in_23, + main_Image_4_in_24, + main_Image_4_in_25, + main_Image_4_in_26, + main_Image_4_in_27, + main_Image_4_in_28, + main_Image_4_in_29, + main_Image_4_in_30, + main_Image_4_in_31, + main_Image_4_in_32, + main_Image_4_in_33, + main_Image_4_in_34, + main_Image_4_in_35, + main_Image_4_in_36, + main_Image_4_in_37, + main_Image_4_in_38, + main_Image_4_in_39, + main_Image_4_in_40, + main_Image_4_in_41, + main_Image_4_in_42, + main_Image_4_in_43, + main_Image_4_in_44, + main_Image_4_in_45, + main_Image_4_in_46, + main_Image_4_in_47, + main_Image_4_in_48, + main_Image_4_in_49 + ) [instance: 4, cache: 1]; +// network: end of macro body +CacheScene(main_Image_4_in_1, main_Image_4_out_1, main_Image_4_out_2); +} +main_Import_1_in_1 = "rho3d.general"; +main_Import_1_in_2 = NULL; +main_Import_1_in_3 = NULL; +main_Import_1_in_4 = NULL; +main_Import_1_in_5 = NULL; +main_Import_1_in_6 = NULL; +main_Import_1_out_1 = NULL; +main_Isosurface_2_in_2 = 0.04; +main_Isosurface_2_in_3 = NULL; +main_Isosurface_2_in_4 = NULL; +main_Isosurface_2_in_5 = NULL; +main_Isosurface_2_in_6 = NULL; +main_Isosurface_2_out_1 = NULL; +main_Color_1_in_2 = "white"; +main_Color_1_in_3 = NULL; +main_Color_1_in_4 = "front colors"; +main_Color_1_in_5 = NULL; +main_Color_1_out_1 = NULL; +main_Color_2_in_2 = "orange"; +main_Color_2_in_3 = NULL; +main_Color_2_in_4 = "back colors"; +main_Color_2_in_5 = NULL; +main_Color_2_out_1 = NULL; +macro Image( + id, + object, + where, + useVector, + to, + from, + width, + resolution, + aspect, + up, + viewAngle, + perspective, + options, + buttonState = 1, + buttonUpApprox = "none", + buttonDownApprox = "none", + buttonUpDensity = 1, + buttonDownDensity = 1, + renderMode = 0, + defaultCamera, + reset, + backgroundColor, + throttle, + RECenable = 0, + RECfile, + RECformat, + RECresolution, + RECaspect, + AAenable = 0, + AAlabels, + AAticks, + AAcorners, + AAframe, + AAadjust, + AAcursor, + AAgrid, + AAcolors, + AAannotation, + AAlabelscale, + AAfont, + interactionMode, + title, + AAxTickLocs, + AAyTickLocs, + AAzTickLocs, + AAxTickLabels, + AAyTickLabels, + AAzTickLabels, + webOptions) -> ( + object, + camera, + where) +{ + ImageMessage( + id, + backgroundColor, + throttle, + RECenable, + RECfile, + RECformat, + RECresolution, + RECaspect, + AAenable, + AAlabels, + AAticks, + AAcorners, + AAframe, + AAadjust, + AAcursor, + AAgrid, + AAcolors, + AAannotation, + AAlabelscale, + AAfont, + AAxTickLocs, + AAyTickLocs, + AAzTickLocs, + AAxTickLabels, + AAyTickLabels, + AAzTickLabels, + interactionMode, + title, + renderMode, + buttonUpApprox, + buttonDownApprox, + buttonUpDensity, + buttonDownDensity) [instance: 1, cache: 1]; + autoCamera = + AutoCamera( + object, + "front", + object, + resolution, + aspect, + [0,1,0], + perspective, + viewAngle, + backgroundColor) [instance: 1, cache: 1]; + realCamera = + Camera( + to, + from, + width, + resolution, + aspect, + up, + perspective, + viewAngle, + backgroundColor) [instance: 1, cache: 1]; + coloredDefaultCamera = + UpdateCamera(defaultCamera, + background=backgroundColor) [instance: 1, cache: 1]; + nullDefaultCamera = + Inquire(defaultCamera, + "is null + 1") [instance: 1, cache: 1]; + resetCamera = + Switch( + nullDefaultCamera, + coloredDefaultCamera, + autoCamera) [instance: 1, cache: 1]; + resetNull = + Inquire( + reset, + "is null + 1") [instance: 2, cache: 1]; + reset = + Switch( + resetNull, + reset, + 0) [instance: 2, cache: 1]; + whichCamera = + Compute( + "($0 != 0 || $1 == 0) ? 1 : 2", + reset, + useVector) [instance: 1, cache: 1]; + camera = Switch( + whichCamera, + resetCamera, + realCamera) [instance: 3, cache: 1]; + AAobject = + AutoAxes( + object, + camera, + AAlabels, + AAticks, + AAcorners, + AAframe, + AAadjust, + AAcursor, + AAgrid, + AAcolors, + AAannotation, + AAlabelscale, + AAfont, + AAxTickLocs, + AAyTickLocs, + AAzTickLocs, + AAxTickLabels, + AAyTickLabels, + AAzTickLabels) [instance: 1, cache: 1]; + switchAAenable = Compute("$0+1", + AAenable) [instance: 2, cache: 1]; + object = Switch( + switchAAenable, + object, + AAobject) [instance:4, cache: 1]; + SWapproximation_options = + Switch( + buttonState, + buttonUpApprox, + buttonDownApprox) [instance: 5, cache: 1]; + SWdensity_options = + Switch( + buttonState, + buttonUpDensity, + buttonDownDensity) [instance: 6, cache: 1]; + HWapproximation_options = + Format( + "%s,%s", + buttonDownApprox, + buttonUpApprox) [instance: 1, cache: 1]; + HWdensity_options = + Format( + "%d,%d", + buttonDownDensity, + buttonUpDensity) [instance: 2, cache: 1]; + switchRenderMode = Compute( + "$0+1", + renderMode) [instance: 3, cache: 1]; + approximation_options = Switch( + switchRenderMode, + SWapproximation_options, + HWapproximation_options) [instance: 7, cache: 1]; + density_options = Switch( + switchRenderMode, + SWdensity_options, + HWdensity_options) [instance: 8, cache: 1]; + renderModeString = Switch( + switchRenderMode, + "software", + "hardware")[instance: 9, cache: 1]; + object_tag = Inquire( + object, + "object tag")[instance: 3, cache: 1]; + annoted_object = + Options( + object, + "send boxes", + 0, + "cache", + 1, + "object tag", + object_tag, + "ddcamera", + whichCamera, + "rendering approximation", + approximation_options, + "render every", + density_options, + "button state", + buttonState, + "rendering mode", + renderModeString) [instance: 1, cache: 1]; + RECresNull = + Inquire( + RECresolution, + "is null + 1") [instance: 4, cache: 1]; + ImageResolution = + Inquire( + camera, + "camera resolution") [instance: 5, cache: 1]; + RECresolution = + Switch( + RECresNull, + RECresolution, + ImageResolution) [instance: 10, cache: 1]; + RECaspectNull = + Inquire( + RECaspect, + "is null + 1") [instance: 6, cache: 1]; + ImageAspect = + Inquire( + camera, + "camera aspect") [instance: 7, cache: 1]; + RECaspect = + Switch( + RECaspectNull, + RECaspect, + ImageAspect) [instance: 11, cache: 1]; + switchRECenable = Compute( + "$0 == 0 ? 1 : (($2 == $3) && ($4 == $5)) ? ($1 == 1 ? 2 : 3) : 4", + RECenable, + switchRenderMode, + RECresolution, + ImageResolution, + RECaspect, + ImageAspect) [instance: 4, cache: 1]; + NoRECobject, RECNoRerenderObject, RECNoRerHW, RECRerenderObject = Route(switchRECenable, annoted_object); + Display( + NoRECobject, + camera, + where, + throttle) [instance: 1, cache: 1]; + image = + Render( + RECNoRerenderObject, + camera) [instance: 1, cache: 1]; + Display( + image, + NULL, + where, + throttle) [instance: 2, cache: 1]; + WriteImage( + image, + RECfile, + RECformat) [instance: 1, cache: 1]; + rec_where = Display( + RECNoRerHW, + camera, + where, + throttle) [instance: 1, cache: 0]; + rec_image = ReadImageWindow( + rec_where) [instance: 1, cache: 1]; + WriteImage( + rec_image, + RECfile, + RECformat) [instance: 1, cache: 1]; + RECupdateCamera = + UpdateCamera( + camera, + resolution=RECresolution, + aspect=RECaspect) [instance: 2, cache: 1]; + Display( + RECRerenderObject, + camera, + where, + throttle) [instance: 1, cache: 1]; + RECRerenderObject = + ScaleScreen( + RECRerenderObject, + NULL, + RECresolution, + camera) [instance: 1, cache: 1]; + image = + Render( + RECRerenderObject, + RECupdateCamera) [instance: 2, cache: 1]; + WriteImage( + image, + RECfile, + RECformat) [instance: 2, cache: 1]; +} +main_Image_4_in_1 = "Image_4"; +main_Image_4_in_3 = "X24,,"; +main_Image_4_in_4 = 1; +main_Image_4_in_5 = [7.29024 7.29024 7.29024]; +main_Image_4_in_6 = [-4.66221 51.8696 -4.66221]; +main_Image_4_in_7 = 21.0859; +main_Image_4_in_8 = 640; +main_Image_4_in_9 = 0.75; +main_Image_4_in_10 = [0 0 -1]; +main_Image_4_in_11 = NULL; +main_Image_4_in_12 = 0; +main_Image_4_in_13 = NULL; +main_Image_4_in_14 = 1; +main_Image_4_in_15 = NULL; +main_Image_4_in_16 = NULL; +main_Image_4_in_17 = NULL; +main_Image_4_in_18 = NULL; +main_Image_4_in_19 = 0; +main_Image_4_in_20 = NULL; +main_Image_4_in_21 = NULL; +main_Image_4_in_22 = NULL; +main_Image_4_in_23 = NULL; +main_Image_4_in_25 = NULL; +main_Image_4_in_26 = NULL; +main_Image_4_in_27 = NULL; +main_Image_4_in_28 = NULL; +main_Image_4_in_29 = NULL; +main_Image_4_in_30 = NULL; +main_Image_4_in_31 = NULL; +main_Image_4_in_32 = NULL; +main_Image_4_in_33 = NULL; +main_Image_4_in_34 = NULL; +main_Image_4_in_35 = NULL; +main_Image_4_in_36 = NULL; +main_Image_4_in_37 = NULL; +main_Image_4_in_38 = NULL; +main_Image_4_in_39 = NULL; +main_Image_4_in_40 = NULL; +main_Image_4_in_41 = "zoom"; +main_Image_4_in_42 = NULL; +main_Image_4_in_43 = NULL; +main_Image_4_in_44 = NULL; +main_Image_4_in_45 = NULL; +main_Image_4_in_46 = NULL; +main_Image_4_in_47 = NULL; +main_Image_4_in_48 = NULL; +main_Image_4_in_49 = NULL; +Executive("product version 4 4 0"); +$sync +main(); diff --git a/species/Ac.in b/species/Ac.in index 42a75af..264476e 100644 --- a/species/Ac.in +++ b/species/Ac.in @@ -49,12 +49,12 @@ 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.9102 0 T + -2.9852 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.3362 0 T + -1.4112 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.7742 0 T + -0.8492 0 T diff --git a/species/Ag.in b/species/Ag.in index 96e90ba..915547e 100644 --- a/species/Ag.in +++ b/species/Ag.in @@ -38,8 +38,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -3.3420 0 T + -3.4170 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.1357 0 T + -2.2107 0 T diff --git a/species/Al.in b/species/Al.in index 0061d2a..f8ff4f9 100644 --- a/species/Al.in +++ b/species/Al.in @@ -13,7 +13,7 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 5 : nlorb + 4 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F @@ -23,10 +23,7 @@ 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - 3 2 : lorbl, lorbord - 0.1500 0 F : lorbe0, lorbdm, lorbve - 0.1500 1 F 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.4224 0 T + -2.4974 0 T diff --git a/species/Am.in b/species/Am.in index a47200e..d314b9c 100644 --- a/species/Am.in +++ b/species/Am.in @@ -50,8 +50,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.7174 0 T + -1.7924 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.9973 0 T + -1.0723 0 T diff --git a/species/Ar.in b/species/Ar.in index a6b0a76..d7d818a 100644 --- a/species/Ar.in +++ b/species/Ar.in @@ -24,10 +24,11 @@ 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - 3 2 : lorbl, lorbord + 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - 0 3 : lorbl, lorbord + -0.8166 0 T + 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.7416 0 T + -0.3110 0 T diff --git a/species/As.in b/species/As.in index 2a766e8..d09fc30 100644 --- a/species/As.in +++ b/species/As.in @@ -35,8 +35,8 @@ 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.3685 0 T + -1.4435 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.3901 0 T + -0.4651 0 T diff --git a/species/At.in b/species/At.in index 0fa29c4..5c4c6b6 100644 --- a/species/At.in +++ b/species/At.in @@ -47,8 +47,8 @@ 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.3777 0 T + -1.4527 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.5606 0 T + -0.6356 0 T diff --git a/species/Au.in b/species/Au.in index 3783081..1c31a53 100644 --- a/species/Au.in +++ b/species/Au.in @@ -45,8 +45,8 @@ 3 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.9177 0 T + -2.9927 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.5051 0 T + -2.5801 0 T diff --git a/species/B.in b/species/B.in index cb3f4c3..1c3a532 100644 --- a/species/B.in +++ b/species/B.in @@ -10,7 +10,7 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 4 : nlorb + 3 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F @@ -20,6 +20,3 @@ 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - 3 2 : lorbl, lorbord - 0.1500 0 F : lorbe0, lorbdm, lorbve - 0.1500 1 F diff --git a/species/Ba.in b/species/Ba.in index 582d9a0..4e4af09 100644 --- a/species/Ba.in +++ b/species/Ba.in @@ -41,12 +41,12 @@ 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -3.1980 0 T + -3.2730 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.0908 0 T + -1.1658 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.5948 0 T + -0.6698 0 T diff --git a/species/Be.in b/species/Be.in index dbf29e5..0447490 100644 --- a/species/Be.in +++ b/species/Be.in @@ -9,16 +9,10 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 4 : nlorb + 2 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - 2 2 : lorbl, lorbord - 0.1500 0 F : lorbe0, lorbdm, lorbve - 0.1500 1 F - 3 2 : lorbl, lorbord - 0.1500 0 F : lorbe0, lorbdm, lorbve - 0.1500 1 F diff --git a/species/Bi.in b/species/Bi.in index 70f3778..33e8f87 100644 --- a/species/Bi.in +++ b/species/Bi.in @@ -47,8 +47,8 @@ 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.9107 0 T + -0.9857 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.3893 0 T + -0.4643 0 T diff --git a/species/Bk.in b/species/Bk.in index 36ebb86..9cefaf7 100644 --- a/species/Bk.in +++ b/species/Bk.in @@ -50,8 +50,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.8465 0 T + -1.9215 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.0730 0 T + -1.1480 0 T diff --git a/species/Br.in b/species/Br.in index d403716..b039d98 100644 --- a/species/Br.in +++ b/species/Br.in @@ -35,8 +35,8 @@ 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.3329 0 T + -2.4079 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.5953 0 T + -0.6703 0 T diff --git a/species/C.in b/species/C.in index b09ba67..20f2163 100644 --- a/species/C.in +++ b/species/C.in @@ -11,7 +11,7 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 5 : nlorb + 4 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F @@ -21,10 +21,7 @@ 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - 3 2 : lorbl, lorbord - 0.1500 0 F : lorbe0, lorbdm, lorbve - 0.1500 1 F 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.3512 0 T + -0.4262 0 T diff --git a/species/Ca.in b/species/Ca.in index 67e5581..dde44e4 100644 --- a/species/Ca.in +++ b/species/Ca.in @@ -15,7 +15,7 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 6 : nlorb + 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F @@ -25,14 +25,11 @@ 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - 3 2 : lorbl, lorbord - 0.1500 0 F : lorbe0, lorbdm, lorbve - 0.1500 1 F 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.5708 0 T + -1.6458 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.8878 0 T + -0.9628 0 T diff --git a/species/Cd.in b/species/Cd.in index ea439ec..3c1c62b 100644 --- a/species/Cd.in +++ b/species/Cd.in @@ -22,7 +22,7 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 5 : nlorb + 6 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F @@ -38,4 +38,8 @@ 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.4603 0 T + -2.5353 0 T + 2 3 : lorbl, lorbord + 0.1500 0 F : lorbe0, lorbdm, lorbve + 0.1500 1 F + -0.3778 0 T diff --git a/species/Ce.in b/species/Ce.in index 1bdbcb0..cbf7e77 100644 --- a/species/Ce.in +++ b/species/Ce.in @@ -42,8 +42,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.2297 0 T + -1.3047 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.6815 0 T + -0.7565 0 T diff --git a/species/Cf.in b/species/Cf.in index be6659d..2064689 100644 --- a/species/Cf.in +++ b/species/Cf.in @@ -50,8 +50,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.9120 0 T + -1.9870 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.1113 0 T + -1.1863 0 T diff --git a/species/Cl.in b/species/Cl.in index 3292b35..c7b8975 100644 --- a/species/Cl.in +++ b/species/Cl.in @@ -14,7 +14,7 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 5 : nlorb + 4 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F @@ -24,10 +24,7 @@ 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - 3 2 : lorbl, lorbord - 0.1500 0 F : lorbe0, lorbdm, lorbve - 0.1500 1 F 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.6101 0 T + -0.6851 0 T diff --git a/species/Cm.in b/species/Cm.in index d5b4ae3..163b95a 100644 --- a/species/Cm.in +++ b/species/Cm.in @@ -51,8 +51,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.8981 0 T + -1.9731 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.1380 0 T + -1.2130 0 T diff --git a/species/Co.in b/species/Co.in index 089273d..4849840 100644 --- a/species/Co.in +++ b/species/Co.in @@ -33,4 +33,4 @@ 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.3019 0 T + -2.3769 0 T diff --git a/species/Cr.in b/species/Cr.in index fea2177..9ac415f 100644 --- a/species/Cr.in +++ b/species/Cr.in @@ -33,8 +33,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.5520 0 T + -2.6270 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.5407 0 T + -1.6157 0 T diff --git a/species/Cs.in b/species/Cs.in index 299cea6..a1ab197 100644 --- a/species/Cs.in +++ b/species/Cs.in @@ -41,12 +41,12 @@ 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.6257 0 T + -2.7007 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.8372 0 T + -0.9122 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.3924 0 T + -0.4674 0 T diff --git a/species/Cu.in b/species/Cu.in index aaf08d4..10d7f14 100644 --- a/species/Cu.in +++ b/species/Cu.in @@ -33,4 +33,4 @@ 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.5606 0 T + -2.6356 0 T diff --git a/species/Dy.in b/species/Dy.in index 9138a08..81f4d26 100644 --- a/species/Dy.in +++ b/species/Dy.in @@ -43,8 +43,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.6487 0 T + -1.7237 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.9087 0 T + -0.9837 0 T diff --git a/species/Er.in b/species/Er.in index 40fb973..9560774 100644 --- a/species/Er.in +++ b/species/Er.in @@ -43,8 +43,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.7577 0 T + -1.8327 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.9662 0 T + -1.0412 0 T diff --git a/species/Es.in b/species/Es.in index 498ed6a..4efcc3b 100644 --- a/species/Es.in +++ b/species/Es.in @@ -50,8 +50,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.9815 0 T + -2.0565 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.1526 0 T + -1.2276 0 T diff --git a/species/Eu.in b/species/Eu.in index 944c857..5994685 100644 --- a/species/Eu.in +++ b/species/Eu.in @@ -43,8 +43,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.4936 0 T + -1.5686 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.8268 0 T + -0.9018 0 T diff --git a/species/F.in b/species/F.in index 8039e3d..01b1daf 100644 --- a/species/F.in +++ b/species/F.in @@ -21,10 +21,11 @@ 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - 3 2 : lorbl, lorbord + 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - 0 3 : lorbl, lorbord + -1.0144 0 T + 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.9394 0 T + -0.3415 0 T diff --git a/species/Fe.in b/species/Fe.in index 4a392d2..bc76ec7 100644 --- a/species/Fe.in +++ b/species/Fe.in @@ -33,8 +33,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -3.2844 0 T + -3.3594 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.0888 0 T + -2.1638 0 T diff --git a/species/Fm.in b/species/Fm.in index 0d7b2a7..b4e537b 100644 --- a/species/Fm.in +++ b/species/Fm.in @@ -50,8 +50,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.0521 0 T + -2.1271 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.1946 0 T + -1.2696 0 T diff --git a/species/Fr.in b/species/Fr.in index 6be68cd..d6b290a 100644 --- a/species/Fr.in +++ b/species/Fr.in @@ -48,12 +48,12 @@ 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.0662 0 T + -2.1412 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.8971 0 T + -0.9721 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.4287 0 T + -0.5037 0 T diff --git a/species/Ga.in b/species/Ga.in index 6d2d057..a5ac5fe 100644 --- a/species/Ga.in +++ b/species/Ga.in @@ -34,4 +34,4 @@ 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.5706 0 T + -0.6456 0 T diff --git a/species/Gd.in b/species/Gd.in index 9a7346c..17a8763 100644 --- a/species/Gd.in +++ b/species/Gd.in @@ -44,8 +44,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.6762 0 T + -1.7512 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.9664 0 T + -1.0414 0 T diff --git a/species/Ge.in b/species/Ge.in index 5418f91..b223012 100644 --- a/species/Ge.in +++ b/species/Ge.in @@ -19,7 +19,7 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 5 : nlorb + 6 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F @@ -35,4 +35,8 @@ 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.9475 0 T + -1.0225 0 T + 0 3 : lorbl, lorbord + 0.1500 0 F : lorbe0, lorbdm, lorbve + 0.1500 1 F + -0.3630 0 T diff --git a/species/H.in b/species/H.in index bc4a5c7..80a7ba0 100644 --- a/species/H.in +++ b/species/H.in @@ -8,16 +8,10 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 4 : nlorb + 2 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - 2 2 : lorbl, lorbord - 0.1500 0 F : lorbe0, lorbdm, lorbve - 0.1500 1 F - 3 2 : lorbl, lorbord - 0.1500 0 F : lorbe0, lorbdm, lorbve - 0.1500 1 F diff --git a/species/He.in b/species/He.in index a9938b8..ccab162 100644 --- a/species/He.in +++ b/species/He.in @@ -8,20 +8,14 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 5 : nlorb + 3 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - 2 2 : lorbl, lorbord - 0.1500 0 F : lorbe0, lorbdm, lorbve - 0.1500 1 F - 3 2 : lorbl, lorbord - 0.1500 0 F : lorbe0, lorbdm, lorbve - 0.1500 1 F 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.4203 0 T + -0.4953 0 T diff --git a/species/Hf.in b/species/Hf.in index c815349..e13b846 100644 --- a/species/Hf.in +++ b/species/Hf.in @@ -44,12 +44,12 @@ 3 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.4994 0 T + -0.5744 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.3029 0 T + -2.3779 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.3599 0 T + -1.4349 0 T diff --git a/species/Hg.in b/species/Hg.in index 3ff5bc7..f03170a 100644 --- a/species/Hg.in +++ b/species/Hg.in @@ -29,7 +29,7 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 5 : nlorb + 6 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F @@ -45,4 +45,8 @@ 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.8003 0 T + -2.8753 0 T + 2 3 : lorbl, lorbord + 0.1500 0 F : lorbe0, lorbdm, lorbve + 0.1500 1 F + -0.3371 0 T diff --git a/species/Ho.in b/species/Ho.in index 106dd99..17cb414 100644 --- a/species/Ho.in +++ b/species/Ho.in @@ -43,8 +43,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.7027 0 T + -1.7777 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.9372 0 T + -1.0122 0 T diff --git a/species/I.in b/species/I.in index a1df488..2485d52 100644 --- a/species/I.in +++ b/species/I.in @@ -40,8 +40,8 @@ 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.7317 0 T + -1.8067 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.4956 0 T + -0.5706 0 T diff --git a/species/In.in b/species/In.in index 7d10509..58455f1 100644 --- a/species/In.in +++ b/species/In.in @@ -39,8 +39,8 @@ 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.8814 0 T + -2.9564 0 T 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.5506 0 T + -0.6256 0 T diff --git a/species/Ir.in b/species/Ir.in index c42a437..6367313 100644 --- a/species/Ir.in +++ b/species/Ir.in @@ -45,8 +45,8 @@ 3 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.1942 0 T + -2.2692 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.2258 0 T + -2.3008 0 T diff --git a/species/K.in b/species/K.in index 7145eb7..896b030 100644 --- a/species/K.in +++ b/species/K.in @@ -15,7 +15,7 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 6 : nlorb + 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F @@ -25,14 +25,11 @@ 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - 3 2 : lorbl, lorbord - 0.1500 0 F : lorbe0, lorbdm, lorbve - 0.1500 1 F 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.1428 0 T + -1.2178 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.5489 0 T + -0.6239 0 T diff --git a/species/Kr.in b/species/Kr.in index 8b40f31..70831d8 100644 --- a/species/Kr.in +++ b/species/Kr.in @@ -19,7 +19,7 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 6 : nlorb + 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F @@ -35,8 +35,12 @@ 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.8797 0 T + -2.9547 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.7032 0 T + -0.7782 0 T + 1 3 : lorbl, lorbord + 0.1500 0 F : lorbe0, lorbdm, lorbve + 0.1500 1 F + -0.2863 0 T diff --git a/species/La.in b/species/La.in index 2ba9efc..91fdc07 100644 --- a/species/La.in +++ b/species/La.in @@ -42,8 +42,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.2821 0 T + -1.3571 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.7394 0 T + -0.8144 0 T diff --git a/species/Li.in b/species/Li.in index a978be7..4190e64 100644 --- a/species/Li.in +++ b/species/Li.in @@ -9,20 +9,14 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 5 : nlorb + 3 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F 1 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - 2 2 : lorbl, lorbord - 0.1500 0 F : lorbe0, lorbdm, lorbve - 0.1500 1 F - 3 2 : lorbl, lorbord - 0.1500 0 F : lorbe0, lorbdm, lorbve - 0.1500 1 F 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.7284 0 T + -1.8034 0 T diff --git a/species/Lr.in b/species/Lr.in index 85b0c45..bf86514 100644 --- a/species/Lr.in +++ b/species/Lr.in @@ -35,7 +35,7 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 6 : nlorb + 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F @@ -48,11 +48,15 @@ 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F + 3 3 : lorbl, lorbord + 0.1500 0 F : lorbe0, lorbdm, lorbve + 0.1500 1 F + -0.3893 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.4353 0 T + -2.5103 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.4727 0 T + -1.5477 0 T diff --git a/species/Lu.in b/species/Lu.in index 4245a53..7fcfd5c 100644 --- a/species/Lu.in +++ b/species/Lu.in @@ -28,7 +28,7 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 6 : nlorb + 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F @@ -41,11 +41,15 @@ 3 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F + 3 3 : lorbl, lorbord + 0.1500 0 F : lorbe0, lorbdm, lorbve + 0.1500 1 F + -0.3101 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.0883 0 T + -2.1633 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.1957 0 T + -1.2707 0 T diff --git a/species/Md.in b/species/Md.in index e65e622..c91426f 100644 --- a/species/Md.in +++ b/species/Md.in @@ -50,8 +50,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.1242 0 T + -2.1992 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.2374 0 T + -1.3124 0 T diff --git a/species/Mg.in b/species/Mg.in index 95b11a7..636d9f2 100644 --- a/species/Mg.in +++ b/species/Mg.in @@ -12,7 +12,7 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 6 : nlorb + 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F @@ -22,14 +22,11 @@ 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - 3 2 : lorbl, lorbord - 0.1500 0 F : lorbe0, lorbdm, lorbve - 0.1500 1 F 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.7639 0 T + -2.8389 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.5740 0 T + -1.6490 0 T diff --git a/species/Mn.in b/species/Mn.in index ed0c22b..bb93256 100644 --- a/species/Mn.in +++ b/species/Mn.in @@ -33,8 +33,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.9872 0 T + -3.0622 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.8828 0 T + -1.9578 0 T diff --git a/species/Mo.in b/species/Mo.in index 23450d7..892ff88 100644 --- a/species/Mo.in +++ b/species/Mo.in @@ -38,8 +38,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.2143 0 T + -2.2893 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.3291 0 T + -1.4041 0 T diff --git a/species/N.in b/species/N.in index b9f4b4d..26609d3 100644 --- a/species/N.in +++ b/species/N.in @@ -11,7 +11,7 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 5 : nlorb + 4 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F @@ -21,10 +21,7 @@ 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - 3 2 : lorbl, lorbord - 0.1500 0 F : lorbe0, lorbdm, lorbve - 0.1500 1 F 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.5270 0 T + -0.6020 0 T diff --git a/species/Na.in b/species/Na.in index 1926cc1..e954cc4 100644 --- a/species/Na.in +++ b/species/Na.in @@ -12,7 +12,7 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 6 : nlorb + 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F @@ -22,14 +22,11 @@ 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - 3 2 : lorbl, lorbord - 0.1500 0 F : lorbe0, lorbdm, lorbve - 0.1500 1 F 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.9201 0 T + -1.9951 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.9136 0 T + -0.9886 0 T diff --git a/species/Nb.in b/species/Nb.in index 2246807..f75e12e 100644 --- a/species/Nb.in +++ b/species/Nb.in @@ -38,8 +38,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.9946 0 T + -2.0696 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.1724 0 T + -1.2474 0 T diff --git a/species/Nd.in b/species/Nd.in index 7da41f4..e70f91b 100644 --- a/species/Nd.in +++ b/species/Nd.in @@ -43,8 +43,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.3378 0 T + -1.4128 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.7422 0 T + -0.8172 0 T diff --git a/species/Ne.in b/species/Ne.in index d92f675..99efc03 100644 --- a/species/Ne.in +++ b/species/Ne.in @@ -21,10 +21,11 @@ 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - 3 2 : lorbl, lorbord + 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - 0 3 : lorbl, lorbord + -1.2522 0 T + 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.1772 0 T + -0.4249 0 T diff --git a/species/Ni.in b/species/Ni.in index aadb3a6..b4ef01d 100644 --- a/species/Ni.in +++ b/species/Ni.in @@ -33,4 +33,4 @@ 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.5221 0 T + -2.5971 0 T diff --git a/species/No.in b/species/No.in index e802af3..c2393ea 100644 --- a/species/No.in +++ b/species/No.in @@ -50,8 +50,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.1981 0 T + -2.2731 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.2813 0 T + -1.3563 0 T diff --git a/species/Np.in b/species/Np.in index 68e3bb6..7691d53 100644 --- a/species/Np.in +++ b/species/Np.in @@ -51,8 +51,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.6740 0 T + -1.7490 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.9965 0 T + -1.0715 0 T diff --git a/species/O.in b/species/O.in index e6c78de..6cfe85e 100644 --- a/species/O.in +++ b/species/O.in @@ -11,7 +11,7 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 5 : nlorb + 4 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F @@ -21,10 +21,7 @@ 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - 3 2 : lorbl, lorbord - 0.1500 0 F : lorbe0, lorbdm, lorbve - 0.1500 1 F 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.7227 0 T + -0.7977 0 T diff --git a/species/Os.in b/species/Os.in index 7dc222a..d9a9156 100644 --- a/species/Os.in +++ b/species/Os.in @@ -45,12 +45,12 @@ 3 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.8091 0 T + -1.8841 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -3.2040 0 T + -3.2790 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.0434 0 T + -2.1184 0 T diff --git a/species/P.in b/species/P.in index 4ff0261..08dfd95 100644 --- a/species/P.in +++ b/species/P.in @@ -14,7 +14,7 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 5 : nlorb + 4 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F @@ -24,10 +24,7 @@ 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - 3 2 : lorbl, lorbord - 0.1500 0 F : lorbe0, lorbdm, lorbve - 0.1500 1 F 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.3651 0 T + -0.4401 0 T diff --git a/species/Pa.in b/species/Pa.in index 637ea9b..35437ee 100644 --- a/species/Pa.in +++ b/species/Pa.in @@ -50,8 +50,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.5182 0 T + -1.5932 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.8963 0 T + -0.9713 0 T diff --git a/species/Pb.in b/species/Pb.in index 278900d..9355151 100644 --- a/species/Pb.in +++ b/species/Pb.in @@ -31,7 +31,7 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 5 : nlorb + 6 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F @@ -47,4 +47,8 @@ 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.6778 0 T + -0.7528 0 T + 0 3 : lorbl, lorbord + 0.1500 0 F : lorbe0, lorbdm, lorbve + 0.1500 1 F + -0.3689 0 T diff --git a/species/Pd.in b/species/Pd.in index f55e128..9660f0d 100644 --- a/species/Pd.in +++ b/species/Pd.in @@ -37,8 +37,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.9880 0 T + -3.0630 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.8504 0 T + -1.9254 0 T diff --git a/species/Pm.in b/species/Pm.in index 3b12b3f..b35480e 100644 --- a/species/Pm.in +++ b/species/Pm.in @@ -43,8 +43,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.3901 0 T + -1.4651 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.7709 0 T + -0.8459 0 T diff --git a/species/Po.in b/species/Po.in index 4ee68c5..08032d5 100644 --- a/species/Po.in +++ b/species/Po.in @@ -47,8 +47,8 @@ 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.1252 0 T + -1.2002 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.4644 0 T + -0.5394 0 T diff --git a/species/Pr.in b/species/Pr.in index 35ebc85..ca9c43f 100644 --- a/species/Pr.in +++ b/species/Pr.in @@ -42,8 +42,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.2842 0 T + -1.3592 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.7123 0 T + -0.7873 0 T diff --git a/species/Pt.in b/species/Pt.in index 2d71965..ee4a585 100644 --- a/species/Pt.in +++ b/species/Pt.in @@ -45,8 +45,8 @@ 3 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.5006 0 T + -2.5756 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.3200 0 T + -2.3950 0 T diff --git a/species/Pu.in b/species/Pu.in index 68a661e..98b927a 100644 --- a/species/Pu.in +++ b/species/Pu.in @@ -50,8 +50,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.6499 0 T + -1.7249 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.9568 0 T + -1.0318 0 T diff --git a/species/Ra.in b/species/Ra.in index 8fa0454..307a7e0 100644 --- a/species/Ra.in +++ b/species/Ra.in @@ -48,12 +48,12 @@ 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.5019 0 T + -2.5769 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.1346 0 T + -1.2096 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.6182 0 T + -0.6932 0 T diff --git a/species/Rb.in b/species/Rb.in index 4348c5a..0fc9d83 100644 --- a/species/Rb.in +++ b/species/Rb.in @@ -20,7 +20,7 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 6 : nlorb + 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F @@ -30,14 +30,11 @@ 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - 3 2 : lorbl, lorbord - 0.1500 0 F : lorbe0, lorbdm, lorbve - 0.1500 1 F 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.0244 0 T + -1.0994 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.4614 0 T + -0.5364 0 T diff --git a/species/Re.in b/species/Re.in index f5f0bcc..684b6c0 100644 --- a/species/Re.in +++ b/species/Re.in @@ -45,12 +45,12 @@ 3 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.4534 0 T + -1.5284 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.9770 0 T + -3.0520 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.8723 0 T + -1.9473 0 T diff --git a/species/Rf.in b/species/Rf.in index 69f3509..dd50900 100644 --- a/species/Rf.in +++ b/species/Rf.in @@ -51,12 +51,12 @@ 3 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.5201 0 T + -0.5951 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.6679 0 T + -2.7429 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.6572 0 T + -1.7322 0 T diff --git a/species/Rh.in b/species/Rh.in index 7c5d87e..3564eb5 100644 --- a/species/Rh.in +++ b/species/Rh.in @@ -38,8 +38,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.8801 0 T + -2.9551 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.8043 0 T + -1.8793 0 T diff --git a/species/Rn.in b/species/Rn.in index 0d7226d..c77da91 100644 --- a/species/Rn.in +++ b/species/Rn.in @@ -31,7 +31,7 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 6 : nlorb + 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F @@ -47,8 +47,12 @@ 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.6405 0 T + -1.7155 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.6585 0 T + -0.7335 0 T + 1 3 : lorbl, lorbord + 0.1500 0 F : lorbe0, lorbdm, lorbve + 0.1500 1 F + -0.3136 0 T diff --git a/species/Ru.in b/species/Ru.in index 430d89e..5a4f8ff 100644 --- a/species/Ru.in +++ b/species/Ru.in @@ -38,8 +38,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.6548 0 T + -2.7298 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.6432 0 T + -1.7182 0 T diff --git a/species/S.in b/species/S.in index 9be3e4b..cd7ec61 100644 --- a/species/S.in +++ b/species/S.in @@ -14,7 +14,7 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 5 : nlorb + 4 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F @@ -24,10 +24,7 @@ 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - 3 2 : lorbl, lorbord - 0.1500 0 F : lorbe0, lorbdm, lorbve - 0.1500 1 F 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.4846 0 T + -0.5596 0 T diff --git a/species/Sb.in b/species/Sb.in index 40b0e26..9f80851 100644 --- a/species/Sb.in +++ b/species/Sb.in @@ -24,7 +24,7 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 5 : nlorb + 6 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F @@ -40,4 +40,8 @@ 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.1097 0 T + -1.1847 0 T + 0 3 : lorbl, lorbord + 0.1500 0 F : lorbe0, lorbdm, lorbve + 0.1500 1 F + -0.4054 0 T diff --git a/species/Sc.in b/species/Sc.in index 665974b..7735143 100644 --- a/species/Sc.in +++ b/species/Sc.in @@ -32,8 +32,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.8600 0 T + -1.9350 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.0957 0 T + -1.1707 0 T diff --git a/species/Se.in b/species/Se.in index f0763ac..4508307 100644 --- a/species/Se.in +++ b/species/Se.in @@ -35,8 +35,8 @@ 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.8273 0 T + -1.9023 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.4902 0 T + -0.5652 0 T diff --git a/species/Si.in b/species/Si.in index 07c9f23..78ff866 100644 --- a/species/Si.in +++ b/species/Si.in @@ -24,6 +24,7 @@ 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - 3 2 : lorbl, lorbord + 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F + -0.3246 0 T diff --git a/species/Sm.in b/species/Sm.in index 3c17a84..d104d92 100644 --- a/species/Sm.in +++ b/species/Sm.in @@ -43,8 +43,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.4419 0 T + -1.5169 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.7990 0 T + -0.8740 0 T diff --git a/species/Sn.in b/species/Sn.in index 9b103c2..16e67a5 100644 --- a/species/Sn.in +++ b/species/Sn.in @@ -24,7 +24,7 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 6 : nlorb + 7 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F @@ -40,8 +40,12 @@ 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -3.3306 0 T + -3.4056 0 T 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.8213 0 T + -0.8963 0 T + 0 3 : lorbl, lorbord + 0.1500 0 F : lorbe0, lorbdm, lorbve + 0.1500 1 F + -0.3199 0 T diff --git a/species/Sr.in b/species/Sr.in index 82d0dae..ac61b8a 100644 --- a/species/Sr.in +++ b/species/Sr.in @@ -20,7 +20,7 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 6 : nlorb + 5 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F @@ -30,14 +30,11 @@ 2 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - 3 2 : lorbl, lorbord - 0.1500 0 F : lorbe0, lorbdm, lorbve - 0.1500 1 F 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.3531 0 T + -1.4281 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.7193 0 T + -0.7943 0 T diff --git a/species/Ta.in b/species/Ta.in index 89901c5..f10d4e3 100644 --- a/species/Ta.in +++ b/species/Ta.in @@ -44,12 +44,12 @@ 3 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.7885 0 T + -0.8635 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.5190 0 T + -2.5940 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.5238 0 T + -1.5988 0 T diff --git a/species/Tb.in b/species/Tb.in index d7ba76f..8f0e410 100644 --- a/species/Tb.in +++ b/species/Tb.in @@ -43,8 +43,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.5964 0 T + -1.6714 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.8812 0 T + -0.9562 0 T diff --git a/species/Tc.in b/species/Tc.in index 981a167..3a77b11 100644 --- a/species/Tc.in +++ b/species/Tc.in @@ -38,8 +38,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.4325 0 T + -2.5075 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.4844 0 T + -1.5594 0 T diff --git a/species/Te.in b/species/Te.in index b30220a..e31b8c9 100644 --- a/species/Te.in +++ b/species/Te.in @@ -40,8 +40,8 @@ 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.4064 0 T + -1.4814 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.4094 0 T + -0.4844 0 T diff --git a/species/Th.in b/species/Th.in index 3087795..0267f29 100644 --- a/species/Th.in +++ b/species/Th.in @@ -49,12 +49,12 @@ 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -3.3145 0 T + -3.3895 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.5272 0 T + -1.6022 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.9205 0 T + -0.9955 0 T diff --git a/species/Ti.in b/species/Ti.in index 7685aa2..5b1315d 100644 --- a/species/Ti.in +++ b/species/Ti.in @@ -32,8 +32,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.1372 0 T + -2.2122 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.2909 0 T + -1.3659 0 T diff --git a/species/Tl.in b/species/Tl.in index 8869d6f..6bbf17c 100644 --- a/species/Tl.in +++ b/species/Tl.in @@ -46,8 +46,8 @@ 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -3.1814 0 T + -3.2564 0 T 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.4529 0 T + -0.5279 0 T diff --git a/species/Tm.in b/species/Tm.in index b46492e..ce31f8b 100644 --- a/species/Tm.in +++ b/species/Tm.in @@ -43,8 +43,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.8138 0 T + -1.8888 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.9958 0 T + -1.0708 0 T diff --git a/species/U.in b/species/U.in index 0e047d1..dc8a0e1 100644 --- a/species/U.in +++ b/species/U.in @@ -50,8 +50,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.5961 0 T + -1.6711 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.9465 0 T + -1.0215 0 T diff --git a/species/V.in b/species/V.in index 69f0644..d78eaa6 100644 --- a/species/V.in +++ b/species/V.in @@ -32,8 +32,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.4146 0 T + -2.4896 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.4846 0 T + -1.5596 0 T diff --git a/species/W.in b/species/W.in index 4b73214..61c31c4 100644 --- a/species/W.in +++ b/species/W.in @@ -45,12 +45,12 @@ 3 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.1098 0 T + -1.1848 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.7462 0 T + -2.8212 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.6968 0 T + -1.7718 0 T diff --git a/species/Xe.in b/species/Xe.in index c3f5546..0e124c0 100644 --- a/species/Xe.in +++ b/species/Xe.in @@ -40,8 +40,8 @@ 2 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.0756 0 T + -2.1506 0 T 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.5834 0 T + -0.6584 0 T diff --git a/species/Y.in b/species/Y.in index f6060ae..334b74f 100644 --- a/species/Y.in +++ b/species/Y.in @@ -37,8 +37,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.6119 0 T + -1.6869 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -0.9125 0 T + -0.9875 0 T diff --git a/species/Yb.in b/species/Yb.in index ca3bc72..8035779 100644 --- a/species/Yb.in +++ b/species/Yb.in @@ -43,8 +43,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.8712 0 T + -1.9462 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.0261 0 T + -1.1011 0 T diff --git a/species/Zn.in b/species/Zn.in index deb023a..91944dc 100644 --- a/species/Zn.in +++ b/species/Zn.in @@ -17,7 +17,7 @@ 1 : apword 0.1500 0 F : apwe0, apwdm, apwve 0 : nlx - 5 : nlorb + 6 : nlorb 0 2 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F @@ -33,4 +33,8 @@ 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -2.9852 0 T + -3.0602 0 T + 2 3 : lorbl, lorbord + 0.1500 0 F : lorbe0, lorbdm, lorbve + 0.1500 1 F + -0.3160 0 T diff --git a/species/Zr.in b/species/Zr.in index f71dbca..f3a9a52 100644 --- a/species/Zr.in +++ b/species/Zr.in @@ -37,8 +37,8 @@ 0 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.8502 0 T + -1.9252 0 T 1 3 : lorbl, lorbord 0.1500 0 F : lorbe0, lorbdm, lorbve 0.1500 1 F - -1.0871 0 T + -1.1621 0 T diff --git a/src/BLAS/Makefile b/src/BLAS/Makefile index f495dc5..350ecd4 100644 --- a/src/BLAS/Makefile +++ b/src/BLAS/Makefile @@ -14,12 +14,12 @@ include ../../make.inc # File dependencies #------------------------------------------------------------------------------- SRC = \ - dasum.f daxpy.f dcabs1.f dcopy.f ddot.f dgemm.f dgemv.f dger.f \ - dnrm2.f dscal.f dswap.f dsymv.f dsyr2.f dsyr2k.f dtrmm.f dtrmv.f \ - dtrsm.f dznrm2.f idamax.f izamax.f lsame.f zaxpy.f zcopy.f zdotc.f \ - zdotu.f zdscal.f zgemm.f zgemv.f zgerc.f zgeru.f zhemv.f zher2.f \ - zher2k.f zhpmv.f zhpr2.f zhpr.f zscal.f zswap.f ztpmv.f ztpsv.f \ - ztrmm.f ztrmv.f ztrsm.f + dasum.f daxpy.f dcabs1.f dcopy.f ddot.f dgemm.f dgemv.f dger.f \ + dnrm2.f dscal.f dswap.f dsymv.f dsyr2.f dsyr2k.f dsyr.f dtrmm.f \ + dtrmv.f dtrsm.f dznrm2.f idamax.f izamax.f lsame.f xerbla.f zaxpy.f \ + zcopy.f zdotc.f zdotu.f zdscal.f zgemm.f zgemv.f zgerc.f zgeru.f \ + zhemv.f zher2.f zher2k.f zhpmv.f zhpr2.f zhpr.f zscal.f zswap.f \ + ztpmv.f ztpsv.f ztrmm.f ztrmv.f ztrsm.f OBJ = $(SRC:.f=.o) diff --git a/src/BLAS/dspmv.f b/src/BLAS/dspmv.f deleted file mode 100644 index 1549939..0000000 --- a/src/BLAS/dspmv.f +++ /dev/null @@ -1,262 +0,0 @@ - SUBROUTINE DSPMV(UPLO,N,ALPHA,AP,X,INCX,BETA,Y,INCY) -* .. Scalar Arguments .. - DOUBLE PRECISION ALPHA,BETA - INTEGER INCX,INCY,N - CHARACTER UPLO -* .. -* .. Array Arguments .. - DOUBLE PRECISION AP(*),X(*),Y(*) -* .. -* -* Purpose -* ======= -* -* DSPMV performs the matrix-vector operation -* -* y := alpha*A*x + beta*y, -* -* where alpha and beta are scalars, x and y are n element vectors and -* A is an n by n symmetric matrix, supplied in packed form. -* -* Arguments -* ========== -* -* UPLO - CHARACTER*1. -* On entry, UPLO specifies whether the upper or lower -* triangular part of the matrix A is supplied in the packed -* array AP as follows: -* -* UPLO = 'U' or 'u' The upper triangular part of A is -* supplied in AP. -* -* UPLO = 'L' or 'l' The lower triangular part of A is -* supplied in AP. -* -* Unchanged on exit. -* -* N - INTEGER. -* On entry, N specifies the order of the matrix A. -* N must be at least zero. -* Unchanged on exit. -* -* ALPHA - DOUBLE PRECISION. -* On entry, ALPHA specifies the scalar alpha. -* Unchanged on exit. -* -* AP - DOUBLE PRECISION array of DIMENSION at least -* ( ( n*( n + 1 ) )/2 ). -* Before entry with UPLO = 'U' or 'u', the array AP must -* contain the upper triangular part of the symmetric matrix -* packed sequentially, column by column, so that AP( 1 ) -* contains a( 1, 1 ), AP( 2 ) and AP( 3 ) contain a( 1, 2 ) -* and a( 2, 2 ) respectively, and so on. -* Before entry with UPLO = 'L' or 'l', the array AP must -* contain the lower triangular part of the symmetric matrix -* packed sequentially, column by column, so that AP( 1 ) -* contains a( 1, 1 ), AP( 2 ) and AP( 3 ) contain a( 2, 1 ) -* and a( 3, 1 ) respectively, and so on. -* Unchanged on exit. -* -* X - DOUBLE PRECISION array of dimension at least -* ( 1 + ( n - 1 )*abs( INCX ) ). -* Before entry, the incremented array X must contain the n -* element vector x. -* Unchanged on exit. -* -* INCX - INTEGER. -* On entry, INCX specifies the increment for the elements of -* X. INCX must not be zero. -* Unchanged on exit. -* -* BETA - DOUBLE PRECISION. -* On entry, BETA specifies the scalar beta. When BETA is -* supplied as zero then Y need not be set on input. -* Unchanged on exit. -* -* Y - DOUBLE PRECISION array of dimension at least -* ( 1 + ( n - 1 )*abs( INCY ) ). -* Before entry, the incremented array Y must contain the n -* element vector y. On exit, Y is overwritten by the updated -* vector y. -* -* INCY - INTEGER. -* On entry, INCY specifies the increment for the elements of -* Y. INCY must not be zero. -* Unchanged on exit. -* -* -* Level 2 Blas routine. -* -* -- Written on 22-October-1986. -* Jack Dongarra, Argonne National Lab. -* Jeremy Du Croz, Nag Central Office. -* Sven Hammarling, Nag Central Office. -* Richard Hanson, Sandia National Labs. -* -* -* .. Parameters .. - DOUBLE PRECISION ONE,ZERO - PARAMETER (ONE=1.0D+0,ZERO=0.0D+0) -* .. -* .. Local Scalars .. - DOUBLE PRECISION TEMP1,TEMP2 - INTEGER I,INFO,IX,IY,J,JX,JY,K,KK,KX,KY -* .. -* .. External Functions .. - LOGICAL LSAME - EXTERNAL LSAME -* .. -* .. External Subroutines .. - EXTERNAL XERBLA -* .. -* -* Test the input parameters. -* - INFO = 0 - IF (.NOT.LSAME(UPLO,'U') .AND. .NOT.LSAME(UPLO,'L')) THEN - INFO = 1 - ELSE IF (N.LT.0) THEN - INFO = 2 - ELSE IF (INCX.EQ.0) THEN - INFO = 6 - ELSE IF (INCY.EQ.0) THEN - INFO = 9 - END IF - IF (INFO.NE.0) THEN - CALL XERBLA('DSPMV ',INFO) - RETURN - END IF -* -* Quick return if possible. -* - IF ((N.EQ.0) .OR. ((ALPHA.EQ.ZERO).AND. (BETA.EQ.ONE))) RETURN -* -* Set up the start points in X and Y. -* - IF (INCX.GT.0) THEN - KX = 1 - ELSE - KX = 1 - (N-1)*INCX - END IF - IF (INCY.GT.0) THEN - KY = 1 - ELSE - KY = 1 - (N-1)*INCY - END IF -* -* Start the operations. In this version the elements of the array AP -* are accessed sequentially with one pass through AP. -* -* First form y := beta*y. -* - IF (BETA.NE.ONE) THEN - IF (INCY.EQ.1) THEN - IF (BETA.EQ.ZERO) THEN - DO 10 I = 1,N - Y(I) = ZERO - 10 CONTINUE - ELSE - DO 20 I = 1,N - Y(I) = BETA*Y(I) - 20 CONTINUE - END IF - ELSE - IY = KY - IF (BETA.EQ.ZERO) THEN - DO 30 I = 1,N - Y(IY) = ZERO - IY = IY + INCY - 30 CONTINUE - ELSE - DO 40 I = 1,N - Y(IY) = BETA*Y(IY) - IY = IY + INCY - 40 CONTINUE - END IF - END IF - END IF - IF (ALPHA.EQ.ZERO) RETURN - KK = 1 - IF (LSAME(UPLO,'U')) THEN -* -* Form y when AP contains the upper triangle. -* - IF ((INCX.EQ.1) .AND. (INCY.EQ.1)) THEN - DO 60 J = 1,N - TEMP1 = ALPHA*X(J) - TEMP2 = ZERO - K = KK - DO 50 I = 1,J - 1 - Y(I) = Y(I) + TEMP1*AP(K) - TEMP2 = TEMP2 + AP(K)*X(I) - K = K + 1 - 50 CONTINUE - Y(J) = Y(J) + TEMP1*AP(KK+J-1) + ALPHA*TEMP2 - KK = KK + J - 60 CONTINUE - ELSE - JX = KX - JY = KY - DO 80 J = 1,N - TEMP1 = ALPHA*X(JX) - TEMP2 = ZERO - IX = KX - IY = KY - DO 70 K = KK,KK + J - 2 - Y(IY) = Y(IY) + TEMP1*AP(K) - TEMP2 = TEMP2 + AP(K)*X(IX) - IX = IX + INCX - IY = IY + INCY - 70 CONTINUE - Y(JY) = Y(JY) + TEMP1*AP(KK+J-1) + ALPHA*TEMP2 - JX = JX + INCX - JY = JY + INCY - KK = KK + J - 80 CONTINUE - END IF - ELSE -* -* Form y when AP contains the lower triangle. -* - IF ((INCX.EQ.1) .AND. (INCY.EQ.1)) THEN - DO 100 J = 1,N - TEMP1 = ALPHA*X(J) - TEMP2 = ZERO - Y(J) = Y(J) + TEMP1*AP(KK) - K = KK + 1 - DO 90 I = J + 1,N - Y(I) = Y(I) + TEMP1*AP(K) - TEMP2 = TEMP2 + AP(K)*X(I) - K = K + 1 - 90 CONTINUE - Y(J) = Y(J) + ALPHA*TEMP2 - KK = KK + (N-J+1) - 100 CONTINUE - ELSE - JX = KX - JY = KY - DO 120 J = 1,N - TEMP1 = ALPHA*X(JX) - TEMP2 = ZERO - Y(JY) = Y(JY) + TEMP1*AP(KK) - IX = JX - IY = JY - DO 110 K = KK + 1,KK + N - J - IX = IX + INCX - IY = IY + INCY - Y(IY) = Y(IY) + TEMP1*AP(K) - TEMP2 = TEMP2 + AP(K)*X(IX) - 110 CONTINUE - Y(JY) = Y(JY) + ALPHA*TEMP2 - JX = JX + INCX - JY = JY + INCY - KK = KK + (N-J+1) - 120 CONTINUE - END IF - END IF -* - RETURN -* -* End of DSPMV . -* - END diff --git a/src/BLAS/dspr2.f b/src/BLAS/dspr2.f deleted file mode 100644 index 9a86ca1..0000000 --- a/src/BLAS/dspr2.f +++ /dev/null @@ -1,230 +0,0 @@ - SUBROUTINE DSPR2(UPLO,N,ALPHA,X,INCX,Y,INCY,AP) -* .. Scalar Arguments .. - DOUBLE PRECISION ALPHA - INTEGER INCX,INCY,N - CHARACTER UPLO -* .. -* .. Array Arguments .. - DOUBLE PRECISION AP(*),X(*),Y(*) -* .. -* -* Purpose -* ======= -* -* DSPR2 performs the symmetric rank 2 operation -* -* A := alpha*x*y' + alpha*y*x' + A, -* -* where alpha is a scalar, x and y are n element vectors and A is an -* n by n symmetric matrix, supplied in packed form. -* -* Arguments -* ========== -* -* UPLO - CHARACTER*1. -* On entry, UPLO specifies whether the upper or lower -* triangular part of the matrix A is supplied in the packed -* array AP as follows: -* -* UPLO = 'U' or 'u' The upper triangular part of A is -* supplied in AP. -* -* UPLO = 'L' or 'l' The lower triangular part of A is -* supplied in AP. -* -* Unchanged on exit. -* -* N - INTEGER. -* On entry, N specifies the order of the matrix A. -* N must be at least zero. -* Unchanged on exit. -* -* ALPHA - DOUBLE PRECISION. -* On entry, ALPHA specifies the scalar alpha. -* Unchanged on exit. -* -* X - DOUBLE PRECISION array of dimension at least -* ( 1 + ( n - 1 )*abs( INCX ) ). -* Before entry, the incremented array X must contain the n -* element vector x. -* Unchanged on exit. -* -* INCX - INTEGER. -* On entry, INCX specifies the increment for the elements of -* X. INCX must not be zero. -* Unchanged on exit. -* -* Y - DOUBLE PRECISION array of dimension at least -* ( 1 + ( n - 1 )*abs( INCY ) ). -* Before entry, the incremented array Y must contain the n -* element vector y. -* Unchanged on exit. -* -* INCY - INTEGER. -* On entry, INCY specifies the increment for the elements of -* Y. INCY must not be zero. -* Unchanged on exit. -* -* AP - DOUBLE PRECISION array of DIMENSION at least -* ( ( n*( n + 1 ) )/2 ). -* Before entry with UPLO = 'U' or 'u', the array AP must -* contain the upper triangular part of the symmetric matrix -* packed sequentially, column by column, so that AP( 1 ) -* contains a( 1, 1 ), AP( 2 ) and AP( 3 ) contain a( 1, 2 ) -* and a( 2, 2 ) respectively, and so on. On exit, the array -* AP is overwritten by the upper triangular part of the -* updated matrix. -* Before entry with UPLO = 'L' or 'l', the array AP must -* contain the lower triangular part of the symmetric matrix -* packed sequentially, column by column, so that AP( 1 ) -* contains a( 1, 1 ), AP( 2 ) and AP( 3 ) contain a( 2, 1 ) -* and a( 3, 1 ) respectively, and so on. On exit, the array -* AP is overwritten by the lower triangular part of the -* updated matrix. -* -* -* Level 2 Blas routine. -* -* -- Written on 22-October-1986. -* Jack Dongarra, Argonne National Lab. -* Jeremy Du Croz, Nag Central Office. -* Sven Hammarling, Nag Central Office. -* Richard Hanson, Sandia National Labs. -* -* -* .. Parameters .. - DOUBLE PRECISION ZERO - PARAMETER (ZERO=0.0D+0) -* .. -* .. Local Scalars .. - DOUBLE PRECISION TEMP1,TEMP2 - INTEGER I,INFO,IX,IY,J,JX,JY,K,KK,KX,KY -* .. -* .. External Functions .. - LOGICAL LSAME - EXTERNAL LSAME -* .. -* .. External Subroutines .. - EXTERNAL XERBLA -* .. -* -* Test the input parameters. -* - INFO = 0 - IF (.NOT.LSAME(UPLO,'U') .AND. .NOT.LSAME(UPLO,'L')) THEN - INFO = 1 - ELSE IF (N.LT.0) THEN - INFO = 2 - ELSE IF (INCX.EQ.0) THEN - INFO = 5 - ELSE IF (INCY.EQ.0) THEN - INFO = 7 - END IF - IF (INFO.NE.0) THEN - CALL XERBLA('DSPR2 ',INFO) - RETURN - END IF -* -* Quick return if possible. -* - IF ((N.EQ.0) .OR. (ALPHA.EQ.ZERO)) RETURN -* -* Set up the start points in X and Y if the increments are not both -* unity. -* - IF ((INCX.NE.1) .OR. (INCY.NE.1)) THEN - IF (INCX.GT.0) THEN - KX = 1 - ELSE - KX = 1 - (N-1)*INCX - END IF - IF (INCY.GT.0) THEN - KY = 1 - ELSE - KY = 1 - (N-1)*INCY - END IF - JX = KX - JY = KY - END IF -* -* Start the operations. In this version the elements of the array AP -* are accessed sequentially with one pass through AP. -* - KK = 1 - IF (LSAME(UPLO,'U')) THEN -* -* Form A when upper triangle is stored in AP. -* - IF ((INCX.EQ.1) .AND. (INCY.EQ.1)) THEN - DO 20 J = 1,N - IF ((X(J).NE.ZERO) .OR. (Y(J).NE.ZERO)) THEN - TEMP1 = ALPHA*Y(J) - TEMP2 = ALPHA*X(J) - K = KK - DO 10 I = 1,J - AP(K) = AP(K) + X(I)*TEMP1 + Y(I)*TEMP2 - K = K + 1 - 10 CONTINUE - END IF - KK = KK + J - 20 CONTINUE - ELSE - DO 40 J = 1,N - IF ((X(JX).NE.ZERO) .OR. (Y(JY).NE.ZERO)) THEN - TEMP1 = ALPHA*Y(JY) - TEMP2 = ALPHA*X(JX) - IX = KX - IY = KY - DO 30 K = KK,KK + J - 1 - AP(K) = AP(K) + X(IX)*TEMP1 + Y(IY)*TEMP2 - IX = IX + INCX - IY = IY + INCY - 30 CONTINUE - END IF - JX = JX + INCX - JY = JY + INCY - KK = KK + J - 40 CONTINUE - END IF - ELSE -* -* Form A when lower triangle is stored in AP. -* - IF ((INCX.EQ.1) .AND. (INCY.EQ.1)) THEN - DO 60 J = 1,N - IF ((X(J).NE.ZERO) .OR. (Y(J).NE.ZERO)) THEN - TEMP1 = ALPHA*Y(J) - TEMP2 = ALPHA*X(J) - K = KK - DO 50 I = J,N - AP(K) = AP(K) + X(I)*TEMP1 + Y(I)*TEMP2 - K = K + 1 - 50 CONTINUE - END IF - KK = KK + N - J + 1 - 60 CONTINUE - ELSE - DO 80 J = 1,N - IF ((X(JX).NE.ZERO) .OR. (Y(JY).NE.ZERO)) THEN - TEMP1 = ALPHA*Y(JY) - TEMP2 = ALPHA*X(JX) - IX = JX - IY = JY - DO 70 K = KK,KK + N - J - AP(K) = AP(K) + X(IX)*TEMP1 + Y(IY)*TEMP2 - IX = IX + INCX - IY = IY + INCY - 70 CONTINUE - END IF - JX = JX + INCX - JY = JY + INCY - KK = KK + N - J + 1 - 80 CONTINUE - END IF - END IF -* - RETURN -* -* End of DSPR2 . -* - END diff --git a/src/BLAS/dspr.f b/src/BLAS/dsyr.f similarity index 58% rename from src/BLAS/dspr.f rename to src/BLAS/dsyr.f index 4ec524e..e7bad3d 100644 --- a/src/BLAS/dspr.f +++ b/src/BLAS/dsyr.f @@ -1,36 +1,36 @@ - SUBROUTINE DSPR(UPLO,N,ALPHA,X,INCX,AP) + SUBROUTINE DSYR(UPLO,N,ALPHA,X,INCX,A,LDA) * .. Scalar Arguments .. DOUBLE PRECISION ALPHA - INTEGER INCX,N + INTEGER INCX,LDA,N CHARACTER UPLO * .. * .. Array Arguments .. - DOUBLE PRECISION AP(*),X(*) + DOUBLE PRECISION A(LDA,*),X(*) * .. * * Purpose * ======= * -* DSPR performs the symmetric rank 1 operation +* DSYR performs the symmetric rank 1 operation * * A := alpha*x*x' + A, * * where alpha is a real scalar, x is an n element vector and A is an -* n by n symmetric matrix, supplied in packed form. +* n by n symmetric matrix. * * Arguments * ========== * * UPLO - CHARACTER*1. * On entry, UPLO specifies whether the upper or lower -* triangular part of the matrix A is supplied in the packed -* array AP as follows: +* triangular part of the array A is to be referenced as +* follows: * -* UPLO = 'U' or 'u' The upper triangular part of A is -* supplied in AP. +* UPLO = 'U' or 'u' Only the upper triangular part of A +* is to be referenced. * -* UPLO = 'L' or 'l' The lower triangular part of A is -* supplied in AP. +* UPLO = 'L' or 'l' Only the lower triangular part of A +* is to be referenced. * * Unchanged on exit. * @@ -54,22 +54,25 @@ * X. INCX must not be zero. * Unchanged on exit. * -* AP - DOUBLE PRECISION array of DIMENSION at least -* ( ( n*( n + 1 ) )/2 ). -* Before entry with UPLO = 'U' or 'u', the array AP must -* contain the upper triangular part of the symmetric matrix -* packed sequentially, column by column, so that AP( 1 ) -* contains a( 1, 1 ), AP( 2 ) and AP( 3 ) contain a( 1, 2 ) -* and a( 2, 2 ) respectively, and so on. On exit, the array -* AP is overwritten by the upper triangular part of the -* updated matrix. -* Before entry with UPLO = 'L' or 'l', the array AP must -* contain the lower triangular part of the symmetric matrix -* packed sequentially, column by column, so that AP( 1 ) -* contains a( 1, 1 ), AP( 2 ) and AP( 3 ) contain a( 2, 1 ) -* and a( 3, 1 ) respectively, and so on. On exit, the array -* AP is overwritten by the lower triangular part of the -* updated matrix. +* A - DOUBLE PRECISION array of DIMENSION ( LDA, n ). +* Before entry with UPLO = 'U' or 'u', the leading n by n +* upper triangular part of the array A must contain the upper +* triangular part of the symmetric matrix and the strictly +* lower triangular part of A is not referenced. On exit, the +* upper triangular part of the array A is overwritten by the +* upper triangular part of the updated matrix. +* Before entry with UPLO = 'L' or 'l', the leading n by n +* lower triangular part of the array A must contain the lower +* triangular part of the symmetric matrix and the strictly +* upper triangular part of A is not referenced. On exit, the +* lower triangular part of the array A is overwritten by the +* lower triangular part of the updated matrix. +* +* LDA - INTEGER. +* On entry, LDA specifies the first dimension of A as declared +* in the calling (sub) program. LDA must be at least +* max( 1, n ). +* Unchanged on exit. * * * Level 2 Blas routine. @@ -87,7 +90,7 @@ * .. * .. Local Scalars .. DOUBLE PRECISION TEMP - INTEGER I,INFO,IX,J,JX,K,KK,KX + INTEGER I,INFO,IX,J,JX,KX * .. * .. External Functions .. LOGICAL LSAME @@ -96,6 +99,9 @@ * .. External Subroutines .. EXTERNAL XERBLA * .. +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. * * Test the input parameters. * @@ -106,9 +112,11 @@ INFO = 2 ELSE IF (INCX.EQ.0) THEN INFO = 5 + ELSE IF (LDA.LT.MAX(1,N)) THEN + INFO = 7 END IF IF (INFO.NE.0) THEN - CALL XERBLA('DSPR ',INFO) + CALL XERBLA('DSYR ',INFO) RETURN END IF * @@ -124,25 +132,22 @@ KX = 1 END IF * -* Start the operations. In this version the elements of the array AP -* are accessed sequentially with one pass through AP. +* Start the operations. In this version the elements of A are +* accessed sequentially with one pass through the triangular part +* of A. * - KK = 1 IF (LSAME(UPLO,'U')) THEN * -* Form A when upper triangle is stored in AP. +* Form A when A is stored in upper triangle. * IF (INCX.EQ.1) THEN DO 20 J = 1,N IF (X(J).NE.ZERO) THEN TEMP = ALPHA*X(J) - K = KK DO 10 I = 1,J - AP(K) = AP(K) + X(I)*TEMP - K = K + 1 + A(I,J) = A(I,J) + X(I)*TEMP 10 CONTINUE END IF - KK = KK + J 20 CONTINUE ELSE JX = KX @@ -150,30 +155,26 @@ IF (X(JX).NE.ZERO) THEN TEMP = ALPHA*X(JX) IX = KX - DO 30 K = KK,KK + J - 1 - AP(K) = AP(K) + X(IX)*TEMP + DO 30 I = 1,J + A(I,J) = A(I,J) + X(IX)*TEMP IX = IX + INCX 30 CONTINUE END IF JX = JX + INCX - KK = KK + J 40 CONTINUE END IF ELSE * -* Form A when lower triangle is stored in AP. +* Form A when A is stored in lower triangle. * IF (INCX.EQ.1) THEN DO 60 J = 1,N IF (X(J).NE.ZERO) THEN TEMP = ALPHA*X(J) - K = KK DO 50 I = J,N - AP(K) = AP(K) + X(I)*TEMP - K = K + 1 + A(I,J) = A(I,J) + X(I)*TEMP 50 CONTINUE END IF - KK = KK + N - J + 1 60 CONTINUE ELSE JX = KX @@ -181,19 +182,18 @@ IF (X(JX).NE.ZERO) THEN TEMP = ALPHA*X(JX) IX = JX - DO 70 K = KK,KK + N - J - AP(K) = AP(K) + X(IX)*TEMP + DO 70 I = J,N + A(I,J) = A(I,J) + X(IX)*TEMP IX = IX + INCX 70 CONTINUE END IF JX = JX + INCX - KK = KK + N - J + 1 80 CONTINUE END IF END IF * RETURN * -* End of DSPR . +* End of DSYR . * END diff --git a/src/BLAS/dtpmv.f b/src/BLAS/dtpmv.f deleted file mode 100644 index 8a9332e..0000000 --- a/src/BLAS/dtpmv.f +++ /dev/null @@ -1,290 +0,0 @@ - SUBROUTINE DTPMV(UPLO,TRANS,DIAG,N,AP,X,INCX) -* .. Scalar Arguments .. - INTEGER INCX,N - CHARACTER DIAG,TRANS,UPLO -* .. -* .. Array Arguments .. - DOUBLE PRECISION AP(*),X(*) -* .. -* -* Purpose -* ======= -* -* DTPMV performs one of the matrix-vector operations -* -* x := A*x, or x := A'*x, -* -* where x is an n element vector and A is an n by n unit, or non-unit, -* upper or lower triangular matrix, supplied in packed form. -* -* Arguments -* ========== -* -* UPLO - CHARACTER*1. -* On entry, UPLO specifies whether the matrix is an upper or -* lower triangular matrix as follows: -* -* UPLO = 'U' or 'u' A is an upper triangular matrix. -* -* UPLO = 'L' or 'l' A is a lower triangular matrix. -* -* Unchanged on exit. -* -* TRANS - CHARACTER*1. -* On entry, TRANS specifies the operation to be performed as -* follows: -* -* TRANS = 'N' or 'n' x := A*x. -* -* TRANS = 'T' or 't' x := A'*x. -* -* TRANS = 'C' or 'c' x := A'*x. -* -* Unchanged on exit. -* -* DIAG - CHARACTER*1. -* On entry, DIAG specifies whether or not A is unit -* triangular as follows: -* -* DIAG = 'U' or 'u' A is assumed to be unit triangular. -* -* DIAG = 'N' or 'n' A is not assumed to be unit -* triangular. -* -* Unchanged on exit. -* -* N - INTEGER. -* On entry, N specifies the order of the matrix A. -* N must be at least zero. -* Unchanged on exit. -* -* AP - DOUBLE PRECISION array of DIMENSION at least -* ( ( n*( n + 1 ) )/2 ). -* Before entry with UPLO = 'U' or 'u', the array AP must -* contain the upper triangular matrix packed sequentially, -* column by column, so that AP( 1 ) contains a( 1, 1 ), -* AP( 2 ) and AP( 3 ) contain a( 1, 2 ) and a( 2, 2 ) -* respectively, and so on. -* Before entry with UPLO = 'L' or 'l', the array AP must -* contain the lower triangular matrix packed sequentially, -* column by column, so that AP( 1 ) contains a( 1, 1 ), -* AP( 2 ) and AP( 3 ) contain a( 2, 1 ) and a( 3, 1 ) -* respectively, and so on. -* Note that when DIAG = 'U' or 'u', the diagonal elements of -* A are not referenced, but are assumed to be unity. -* Unchanged on exit. -* -* X - DOUBLE PRECISION array of dimension at least -* ( 1 + ( n - 1 )*abs( INCX ) ). -* Before entry, the incremented array X must contain the n -* element vector x. On exit, X is overwritten with the -* tranformed vector x. -* -* INCX - INTEGER. -* On entry, INCX specifies the increment for the elements of -* X. INCX must not be zero. -* Unchanged on exit. -* -* -* Level 2 Blas routine. -* -* -- Written on 22-October-1986. -* Jack Dongarra, Argonne National Lab. -* Jeremy Du Croz, Nag Central Office. -* Sven Hammarling, Nag Central Office. -* Richard Hanson, Sandia National Labs. -* -* -* .. Parameters .. - DOUBLE PRECISION ZERO - PARAMETER (ZERO=0.0D+0) -* .. -* .. Local Scalars .. - DOUBLE PRECISION TEMP - INTEGER I,INFO,IX,J,JX,K,KK,KX - LOGICAL NOUNIT -* .. -* .. External Functions .. - LOGICAL LSAME - EXTERNAL LSAME -* .. -* .. External Subroutines .. - EXTERNAL XERBLA -* .. -* -* Test the input parameters. -* - INFO = 0 - IF (.NOT.LSAME(UPLO,'U') .AND. .NOT.LSAME(UPLO,'L')) THEN - INFO = 1 - ELSE IF (.NOT.LSAME(TRANS,'N') .AND. .NOT.LSAME(TRANS,'T') .AND. - + .NOT.LSAME(TRANS,'C')) THEN - INFO = 2 - ELSE IF (.NOT.LSAME(DIAG,'U') .AND. .NOT.LSAME(DIAG,'N')) THEN - INFO = 3 - ELSE IF (N.LT.0) THEN - INFO = 4 - ELSE IF (INCX.EQ.0) THEN - INFO = 7 - END IF - IF (INFO.NE.0) THEN - CALL XERBLA('DTPMV ',INFO) - RETURN - END IF -* -* Quick return if possible. -* - IF (N.EQ.0) RETURN -* - NOUNIT = LSAME(DIAG,'N') -* -* Set up the start point in X if the increment is not unity. This -* will be ( N - 1 )*INCX too small for descending loops. -* - IF (INCX.LE.0) THEN - KX = 1 - (N-1)*INCX - ELSE IF (INCX.NE.1) THEN - KX = 1 - END IF -* -* Start the operations. In this version the elements of AP are -* accessed sequentially with one pass through AP. -* - IF (LSAME(TRANS,'N')) THEN -* -* Form x:= A*x. -* - IF (LSAME(UPLO,'U')) THEN - KK = 1 - IF (INCX.EQ.1) THEN - DO 20 J = 1,N - IF (X(J).NE.ZERO) THEN - TEMP = X(J) - K = KK - DO 10 I = 1,J - 1 - X(I) = X(I) + TEMP*AP(K) - K = K + 1 - 10 CONTINUE - IF (NOUNIT) X(J) = X(J)*AP(KK+J-1) - END IF - KK = KK + J - 20 CONTINUE - ELSE - JX = KX - DO 40 J = 1,N - IF (X(JX).NE.ZERO) THEN - TEMP = X(JX) - IX = KX - DO 30 K = KK,KK + J - 2 - X(IX) = X(IX) + TEMP*AP(K) - IX = IX + INCX - 30 CONTINUE - IF (NOUNIT) X(JX) = X(JX)*AP(KK+J-1) - END IF - JX = JX + INCX - KK = KK + J - 40 CONTINUE - END IF - ELSE - KK = (N* (N+1))/2 - IF (INCX.EQ.1) THEN - DO 60 J = N,1,-1 - IF (X(J).NE.ZERO) THEN - TEMP = X(J) - K = KK - DO 50 I = N,J + 1,-1 - X(I) = X(I) + TEMP*AP(K) - K = K - 1 - 50 CONTINUE - IF (NOUNIT) X(J) = X(J)*AP(KK-N+J) - END IF - KK = KK - (N-J+1) - 60 CONTINUE - ELSE - KX = KX + (N-1)*INCX - JX = KX - DO 80 J = N,1,-1 - IF (X(JX).NE.ZERO) THEN - TEMP = X(JX) - IX = KX - DO 70 K = KK,KK - (N- (J+1)),-1 - X(IX) = X(IX) + TEMP*AP(K) - IX = IX - INCX - 70 CONTINUE - IF (NOUNIT) X(JX) = X(JX)*AP(KK-N+J) - END IF - JX = JX - INCX - KK = KK - (N-J+1) - 80 CONTINUE - END IF - END IF - ELSE -* -* Form x := A'*x. -* - IF (LSAME(UPLO,'U')) THEN - KK = (N* (N+1))/2 - IF (INCX.EQ.1) THEN - DO 100 J = N,1,-1 - TEMP = X(J) - IF (NOUNIT) TEMP = TEMP*AP(KK) - K = KK - 1 - DO 90 I = J - 1,1,-1 - TEMP = TEMP + AP(K)*X(I) - K = K - 1 - 90 CONTINUE - X(J) = TEMP - KK = KK - J - 100 CONTINUE - ELSE - JX = KX + (N-1)*INCX - DO 120 J = N,1,-1 - TEMP = X(JX) - IX = JX - IF (NOUNIT) TEMP = TEMP*AP(KK) - DO 110 K = KK - 1,KK - J + 1,-1 - IX = IX - INCX - TEMP = TEMP + AP(K)*X(IX) - 110 CONTINUE - X(JX) = TEMP - JX = JX - INCX - KK = KK - J - 120 CONTINUE - END IF - ELSE - KK = 1 - IF (INCX.EQ.1) THEN - DO 140 J = 1,N - TEMP = X(J) - IF (NOUNIT) TEMP = TEMP*AP(KK) - K = KK + 1 - DO 130 I = J + 1,N - TEMP = TEMP + AP(K)*X(I) - K = K + 1 - 130 CONTINUE - X(J) = TEMP - KK = KK + (N-J+1) - 140 CONTINUE - ELSE - JX = KX - DO 160 J = 1,N - TEMP = X(JX) - IX = JX - IF (NOUNIT) TEMP = TEMP*AP(KK) - DO 150 K = KK + 1,KK + N - J - IX = IX + INCX - TEMP = TEMP + AP(K)*X(IX) - 150 CONTINUE - X(JX) = TEMP - JX = JX + INCX - KK = KK + (N-J+1) - 160 CONTINUE - END IF - END IF - END IF -* - RETURN -* -* End of DTPMV . -* - END diff --git a/src/BLAS/dtpsv.f b/src/BLAS/dtpsv.f deleted file mode 100644 index fbd73f0..0000000 --- a/src/BLAS/dtpsv.f +++ /dev/null @@ -1,293 +0,0 @@ - SUBROUTINE DTPSV(UPLO,TRANS,DIAG,N,AP,X,INCX) -* .. Scalar Arguments .. - INTEGER INCX,N - CHARACTER DIAG,TRANS,UPLO -* .. -* .. Array Arguments .. - DOUBLE PRECISION AP(*),X(*) -* .. -* -* Purpose -* ======= -* -* DTPSV solves one of the systems of equations -* -* A*x = b, or A'*x = b, -* -* where b and x are n element vectors and A is an n by n unit, or -* non-unit, upper or lower triangular matrix, supplied in packed form. -* -* No test for singularity or near-singularity is included in this -* routine. Such tests must be performed before calling this routine. -* -* Arguments -* ========== -* -* UPLO - CHARACTER*1. -* On entry, UPLO specifies whether the matrix is an upper or -* lower triangular matrix as follows: -* -* UPLO = 'U' or 'u' A is an upper triangular matrix. -* -* UPLO = 'L' or 'l' A is a lower triangular matrix. -* -* Unchanged on exit. -* -* TRANS - CHARACTER*1. -* On entry, TRANS specifies the equations to be solved as -* follows: -* -* TRANS = 'N' or 'n' A*x = b. -* -* TRANS = 'T' or 't' A'*x = b. -* -* TRANS = 'C' or 'c' A'*x = b. -* -* Unchanged on exit. -* -* DIAG - CHARACTER*1. -* On entry, DIAG specifies whether or not A is unit -* triangular as follows: -* -* DIAG = 'U' or 'u' A is assumed to be unit triangular. -* -* DIAG = 'N' or 'n' A is not assumed to be unit -* triangular. -* -* Unchanged on exit. -* -* N - INTEGER. -* On entry, N specifies the order of the matrix A. -* N must be at least zero. -* Unchanged on exit. -* -* AP - DOUBLE PRECISION array of DIMENSION at least -* ( ( n*( n + 1 ) )/2 ). -* Before entry with UPLO = 'U' or 'u', the array AP must -* contain the upper triangular matrix packed sequentially, -* column by column, so that AP( 1 ) contains a( 1, 1 ), -* AP( 2 ) and AP( 3 ) contain a( 1, 2 ) and a( 2, 2 ) -* respectively, and so on. -* Before entry with UPLO = 'L' or 'l', the array AP must -* contain the lower triangular matrix packed sequentially, -* column by column, so that AP( 1 ) contains a( 1, 1 ), -* AP( 2 ) and AP( 3 ) contain a( 2, 1 ) and a( 3, 1 ) -* respectively, and so on. -* Note that when DIAG = 'U' or 'u', the diagonal elements of -* A are not referenced, but are assumed to be unity. -* Unchanged on exit. -* -* X - DOUBLE PRECISION array of dimension at least -* ( 1 + ( n - 1 )*abs( INCX ) ). -* Before entry, the incremented array X must contain the n -* element right-hand side vector b. On exit, X is overwritten -* with the solution vector x. -* -* INCX - INTEGER. -* On entry, INCX specifies the increment for the elements of -* X. INCX must not be zero. -* Unchanged on exit. -* -* -* Level 2 Blas routine. -* -* -- Written on 22-October-1986. -* Jack Dongarra, Argonne National Lab. -* Jeremy Du Croz, Nag Central Office. -* Sven Hammarling, Nag Central Office. -* Richard Hanson, Sandia National Labs. -* -* -* .. Parameters .. - DOUBLE PRECISION ZERO - PARAMETER (ZERO=0.0D+0) -* .. -* .. Local Scalars .. - DOUBLE PRECISION TEMP - INTEGER I,INFO,IX,J,JX,K,KK,KX - LOGICAL NOUNIT -* .. -* .. External Functions .. - LOGICAL LSAME - EXTERNAL LSAME -* .. -* .. External Subroutines .. - EXTERNAL XERBLA -* .. -* -* Test the input parameters. -* - INFO = 0 - IF (.NOT.LSAME(UPLO,'U') .AND. .NOT.LSAME(UPLO,'L')) THEN - INFO = 1 - ELSE IF (.NOT.LSAME(TRANS,'N') .AND. .NOT.LSAME(TRANS,'T') .AND. - + .NOT.LSAME(TRANS,'C')) THEN - INFO = 2 - ELSE IF (.NOT.LSAME(DIAG,'U') .AND. .NOT.LSAME(DIAG,'N')) THEN - INFO = 3 - ELSE IF (N.LT.0) THEN - INFO = 4 - ELSE IF (INCX.EQ.0) THEN - INFO = 7 - END IF - IF (INFO.NE.0) THEN - CALL XERBLA('DTPSV ',INFO) - RETURN - END IF -* -* Quick return if possible. -* - IF (N.EQ.0) RETURN -* - NOUNIT = LSAME(DIAG,'N') -* -* Set up the start point in X if the increment is not unity. This -* will be ( N - 1 )*INCX too small for descending loops. -* - IF (INCX.LE.0) THEN - KX = 1 - (N-1)*INCX - ELSE IF (INCX.NE.1) THEN - KX = 1 - END IF -* -* Start the operations. In this version the elements of AP are -* accessed sequentially with one pass through AP. -* - IF (LSAME(TRANS,'N')) THEN -* -* Form x := inv( A )*x. -* - IF (LSAME(UPLO,'U')) THEN - KK = (N* (N+1))/2 - IF (INCX.EQ.1) THEN - DO 20 J = N,1,-1 - IF (X(J).NE.ZERO) THEN - IF (NOUNIT) X(J) = X(J)/AP(KK) - TEMP = X(J) - K = KK - 1 - DO 10 I = J - 1,1,-1 - X(I) = X(I) - TEMP*AP(K) - K = K - 1 - 10 CONTINUE - END IF - KK = KK - J - 20 CONTINUE - ELSE - JX = KX + (N-1)*INCX - DO 40 J = N,1,-1 - IF (X(JX).NE.ZERO) THEN - IF (NOUNIT) X(JX) = X(JX)/AP(KK) - TEMP = X(JX) - IX = JX - DO 30 K = KK - 1,KK - J + 1,-1 - IX = IX - INCX - X(IX) = X(IX) - TEMP*AP(K) - 30 CONTINUE - END IF - JX = JX - INCX - KK = KK - J - 40 CONTINUE - END IF - ELSE - KK = 1 - IF (INCX.EQ.1) THEN - DO 60 J = 1,N - IF (X(J).NE.ZERO) THEN - IF (NOUNIT) X(J) = X(J)/AP(KK) - TEMP = X(J) - K = KK + 1 - DO 50 I = J + 1,N - X(I) = X(I) - TEMP*AP(K) - K = K + 1 - 50 CONTINUE - END IF - KK = KK + (N-J+1) - 60 CONTINUE - ELSE - JX = KX - DO 80 J = 1,N - IF (X(JX).NE.ZERO) THEN - IF (NOUNIT) X(JX) = X(JX)/AP(KK) - TEMP = X(JX) - IX = JX - DO 70 K = KK + 1,KK + N - J - IX = IX + INCX - X(IX) = X(IX) - TEMP*AP(K) - 70 CONTINUE - END IF - JX = JX + INCX - KK = KK + (N-J+1) - 80 CONTINUE - END IF - END IF - ELSE -* -* Form x := inv( A' )*x. -* - IF (LSAME(UPLO,'U')) THEN - KK = 1 - IF (INCX.EQ.1) THEN - DO 100 J = 1,N - TEMP = X(J) - K = KK - DO 90 I = 1,J - 1 - TEMP = TEMP - AP(K)*X(I) - K = K + 1 - 90 CONTINUE - IF (NOUNIT) TEMP = TEMP/AP(KK+J-1) - X(J) = TEMP - KK = KK + J - 100 CONTINUE - ELSE - JX = KX - DO 120 J = 1,N - TEMP = X(JX) - IX = KX - DO 110 K = KK,KK + J - 2 - TEMP = TEMP - AP(K)*X(IX) - IX = IX + INCX - 110 CONTINUE - IF (NOUNIT) TEMP = TEMP/AP(KK+J-1) - X(JX) = TEMP - JX = JX + INCX - KK = KK + J - 120 CONTINUE - END IF - ELSE - KK = (N* (N+1))/2 - IF (INCX.EQ.1) THEN - DO 140 J = N,1,-1 - TEMP = X(J) - K = KK - DO 130 I = N,J + 1,-1 - TEMP = TEMP - AP(K)*X(I) - K = K - 1 - 130 CONTINUE - IF (NOUNIT) TEMP = TEMP/AP(KK-N+J) - X(J) = TEMP - KK = KK - (N-J+1) - 140 CONTINUE - ELSE - KX = KX + (N-1)*INCX - JX = KX - DO 160 J = N,1,-1 - TEMP = X(JX) - IX = KX - DO 150 K = KK,KK - (N- (J+1)),-1 - TEMP = TEMP - AP(K)*X(IX) - IX = IX - INCX - 150 CONTINUE - IF (NOUNIT) TEMP = TEMP/AP(KK-N+J) - X(JX) = TEMP - JX = JX - INCX - KK = KK - (N-J+1) - 160 CONTINUE - END IF - END IF - END IF -* - RETURN -* -* End of DTPSV . -* - END diff --git a/src/BLAS/zhemm.f b/src/BLAS/zhemm.f deleted file mode 100644 index f22fbe9..0000000 --- a/src/BLAS/zhemm.f +++ /dev/null @@ -1,298 +0,0 @@ - SUBROUTINE ZHEMM(SIDE,UPLO,M,N,ALPHA,A,LDA,B,LDB,BETA,C,LDC) -* .. Scalar Arguments .. - DOUBLE COMPLEX ALPHA,BETA - INTEGER LDA,LDB,LDC,M,N - CHARACTER SIDE,UPLO -* .. -* .. Array Arguments .. - DOUBLE COMPLEX A(LDA,*),B(LDB,*),C(LDC,*) -* .. -* -* Purpose -* ======= -* -* ZHEMM performs one of the matrix-matrix operations -* -* C := alpha*A*B + beta*C, -* -* or -* -* C := alpha*B*A + beta*C, -* -* where alpha and beta are scalars, A is an hermitian matrix and B and -* C are m by n matrices. -* -* Arguments -* ========== -* -* SIDE - CHARACTER*1. -* On entry, SIDE specifies whether the hermitian matrix A -* appears on the left or right in the operation as follows: -* -* SIDE = 'L' or 'l' C := alpha*A*B + beta*C, -* -* SIDE = 'R' or 'r' C := alpha*B*A + beta*C, -* -* Unchanged on exit. -* -* UPLO - CHARACTER*1. -* On entry, UPLO specifies whether the upper or lower -* triangular part of the hermitian matrix A is to be -* referenced as follows: -* -* UPLO = 'U' or 'u' Only the upper triangular part of the -* hermitian matrix is to be referenced. -* -* UPLO = 'L' or 'l' Only the lower triangular part of the -* hermitian matrix is to be referenced. -* -* Unchanged on exit. -* -* M - INTEGER. -* On entry, M specifies the number of rows of the matrix C. -* M must be at least zero. -* Unchanged on exit. -* -* N - INTEGER. -* On entry, N specifies the number of columns of the matrix C. -* N must be at least zero. -* Unchanged on exit. -* -* ALPHA - COMPLEX*16 . -* On entry, ALPHA specifies the scalar alpha. -* Unchanged on exit. -* -* A - COMPLEX*16 array of DIMENSION ( LDA, ka ), where ka is -* m when SIDE = 'L' or 'l' and is n otherwise. -* Before entry with SIDE = 'L' or 'l', the m by m part of -* the array A must contain the hermitian matrix, such that -* when UPLO = 'U' or 'u', the leading m by m upper triangular -* part of the array A must contain the upper triangular part -* of the hermitian matrix and the strictly lower triangular -* part of A is not referenced, and when UPLO = 'L' or 'l', -* the leading m by m lower triangular part of the array A -* must contain the lower triangular part of the hermitian -* matrix and the strictly upper triangular part of A is not -* referenced. -* Before entry with SIDE = 'R' or 'r', the n by n part of -* the array A must contain the hermitian matrix, such that -* when UPLO = 'U' or 'u', the leading n by n upper triangular -* part of the array A must contain the upper triangular part -* of the hermitian matrix and the strictly lower triangular -* part of A is not referenced, and when UPLO = 'L' or 'l', -* the leading n by n lower triangular part of the array A -* must contain the lower triangular part of the hermitian -* matrix and the strictly upper triangular part of A is not -* referenced. -* Note that the imaginary parts of the diagonal elements need -* not be set, they are assumed to be zero. -* Unchanged on exit. -* -* LDA - INTEGER. -* On entry, LDA specifies the first dimension of A as declared -* in the calling (sub) program. When SIDE = 'L' or 'l' then -* LDA must be at least max( 1, m ), otherwise LDA must be at -* least max( 1, n ). -* Unchanged on exit. -* -* B - COMPLEX*16 array of DIMENSION ( LDB, n ). -* Before entry, the leading m by n part of the array B must -* contain the matrix B. -* Unchanged on exit. -* -* LDB - INTEGER. -* On entry, LDB specifies the first dimension of B as declared -* in the calling (sub) program. LDB must be at least -* max( 1, m ). -* Unchanged on exit. -* -* BETA - COMPLEX*16 . -* On entry, BETA specifies the scalar beta. When BETA is -* supplied as zero then C need not be set on input. -* Unchanged on exit. -* -* C - COMPLEX*16 array of DIMENSION ( LDC, n ). -* Before entry, the leading m by n part of the array C must -* contain the matrix C, except when beta is zero, in which -* case C need not be set on entry. -* On exit, the array C is overwritten by the m by n updated -* matrix. -* -* LDC - INTEGER. -* On entry, LDC specifies the first dimension of C as declared -* in the calling (sub) program. LDC must be at least -* max( 1, m ). -* Unchanged on exit. -* -* -* Level 3 Blas routine. -* -* -- Written on 8-February-1989. -* Jack Dongarra, Argonne National Laboratory. -* Iain Duff, AERE Harwell. -* Jeremy Du Croz, Numerical Algorithms Group Ltd. -* Sven Hammarling, Numerical Algorithms Group Ltd. -* -* -* .. External Functions .. - LOGICAL LSAME - EXTERNAL LSAME -* .. -* .. External Subroutines .. - EXTERNAL XERBLA -* .. -* .. Intrinsic Functions .. - INTRINSIC DBLE,DCONJG,MAX -* .. -* .. Local Scalars .. - DOUBLE COMPLEX TEMP1,TEMP2 - INTEGER I,INFO,J,K,NROWA - LOGICAL UPPER -* .. -* .. Parameters .. - DOUBLE COMPLEX ONE - PARAMETER (ONE= (1.0D+0,0.0D+0)) - DOUBLE COMPLEX ZERO - PARAMETER (ZERO= (0.0D+0,0.0D+0)) -* .. -* -* Set NROWA as the number of rows of A. -* - IF (LSAME(SIDE,'L')) THEN - NROWA = M - ELSE - NROWA = N - END IF - UPPER = LSAME(UPLO,'U') -* -* Test the input parameters. -* - INFO = 0 - IF ((.NOT.LSAME(SIDE,'L')) .AND. (.NOT.LSAME(SIDE,'R'))) THEN - INFO = 1 - ELSE IF ((.NOT.UPPER) .AND. (.NOT.LSAME(UPLO,'L'))) THEN - INFO = 2 - ELSE IF (M.LT.0) THEN - INFO = 3 - ELSE IF (N.LT.0) THEN - INFO = 4 - ELSE IF (LDA.LT.MAX(1,NROWA)) THEN - INFO = 7 - ELSE IF (LDB.LT.MAX(1,M)) THEN - INFO = 9 - ELSE IF (LDC.LT.MAX(1,M)) THEN - INFO = 12 - END IF - IF (INFO.NE.0) THEN - CALL XERBLA('ZHEMM ',INFO) - RETURN - END IF -* -* Quick return if possible. -* - IF ((M.EQ.0) .OR. (N.EQ.0) .OR. - + ((ALPHA.EQ.ZERO).AND. (BETA.EQ.ONE))) RETURN -* -* And when alpha.eq.zero. -* - IF (ALPHA.EQ.ZERO) THEN - IF (BETA.EQ.ZERO) THEN - DO 20 J = 1,N - DO 10 I = 1,M - C(I,J) = ZERO - 10 CONTINUE - 20 CONTINUE - ELSE - DO 40 J = 1,N - DO 30 I = 1,M - C(I,J) = BETA*C(I,J) - 30 CONTINUE - 40 CONTINUE - END IF - RETURN - END IF -* -* Start the operations. -* - IF (LSAME(SIDE,'L')) THEN -* -* Form C := alpha*A*B + beta*C. -* - IF (UPPER) THEN - DO 70 J = 1,N - DO 60 I = 1,M - TEMP1 = ALPHA*B(I,J) - TEMP2 = ZERO - DO 50 K = 1,I - 1 - C(K,J) = C(K,J) + TEMP1*A(K,I) - TEMP2 = TEMP2 + B(K,J)*DCONJG(A(K,I)) - 50 CONTINUE - IF (BETA.EQ.ZERO) THEN - C(I,J) = TEMP1*DBLE(A(I,I)) + ALPHA*TEMP2 - ELSE - C(I,J) = BETA*C(I,J) + TEMP1*DBLE(A(I,I)) + - + ALPHA*TEMP2 - END IF - 60 CONTINUE - 70 CONTINUE - ELSE - DO 100 J = 1,N - DO 90 I = M,1,-1 - TEMP1 = ALPHA*B(I,J) - TEMP2 = ZERO - DO 80 K = I + 1,M - C(K,J) = C(K,J) + TEMP1*A(K,I) - TEMP2 = TEMP2 + B(K,J)*DCONJG(A(K,I)) - 80 CONTINUE - IF (BETA.EQ.ZERO) THEN - C(I,J) = TEMP1*DBLE(A(I,I)) + ALPHA*TEMP2 - ELSE - C(I,J) = BETA*C(I,J) + TEMP1*DBLE(A(I,I)) + - + ALPHA*TEMP2 - END IF - 90 CONTINUE - 100 CONTINUE - END IF - ELSE -* -* Form C := alpha*B*A + beta*C. -* - DO 170 J = 1,N - TEMP1 = ALPHA*DBLE(A(J,J)) - IF (BETA.EQ.ZERO) THEN - DO 110 I = 1,M - C(I,J) = TEMP1*B(I,J) - 110 CONTINUE - ELSE - DO 120 I = 1,M - C(I,J) = BETA*C(I,J) + TEMP1*B(I,J) - 120 CONTINUE - END IF - DO 140 K = 1,J - 1 - IF (UPPER) THEN - TEMP1 = ALPHA*A(K,J) - ELSE - TEMP1 = ALPHA*DCONJG(A(J,K)) - END IF - DO 130 I = 1,M - C(I,J) = C(I,J) + TEMP1*B(I,K) - 130 CONTINUE - 140 CONTINUE - DO 160 K = J + 1,N - IF (UPPER) THEN - TEMP1 = ALPHA*DCONJG(A(J,K)) - ELSE - TEMP1 = ALPHA*A(K,J) - END IF - DO 150 I = 1,M - C(I,J) = C(I,J) + TEMP1*B(I,K) - 150 CONTINUE - 160 CONTINUE - 170 CONTINUE - END IF -* - RETURN -* -* End of ZHEMM . -* - END diff --git a/src/BLAS/zherk.f b/src/BLAS/zherk.f deleted file mode 100644 index 4fa5678..0000000 --- a/src/BLAS/zherk.f +++ /dev/null @@ -1,327 +0,0 @@ - SUBROUTINE ZHERK(UPLO,TRANS,N,K,ALPHA,A,LDA,BETA,C,LDC) -* .. Scalar Arguments .. - DOUBLE PRECISION ALPHA,BETA - INTEGER K,LDA,LDC,N - CHARACTER TRANS,UPLO -* .. -* .. Array Arguments .. - DOUBLE COMPLEX A(LDA,*),C(LDC,*) -* .. -* -* Purpose -* ======= -* -* ZHERK performs one of the hermitian rank k operations -* -* C := alpha*A*conjg( A' ) + beta*C, -* -* or -* -* C := alpha*conjg( A' )*A + beta*C, -* -* where alpha and beta are real scalars, C is an n by n hermitian -* matrix and A is an n by k matrix in the first case and a k by n -* matrix in the second case. -* -* Arguments -* ========== -* -* UPLO - CHARACTER*1. -* On entry, UPLO specifies whether the upper or lower -* triangular part of the array C is to be referenced as -* follows: -* -* UPLO = 'U' or 'u' Only the upper triangular part of C -* is to be referenced. -* -* UPLO = 'L' or 'l' Only the lower triangular part of C -* is to be referenced. -* -* Unchanged on exit. -* -* TRANS - CHARACTER*1. -* On entry, TRANS specifies the operation to be performed as -* follows: -* -* TRANS = 'N' or 'n' C := alpha*A*conjg( A' ) + beta*C. -* -* TRANS = 'C' or 'c' C := alpha*conjg( A' )*A + beta*C. -* -* Unchanged on exit. -* -* N - INTEGER. -* On entry, N specifies the order of the matrix C. N must be -* at least zero. -* Unchanged on exit. -* -* K - INTEGER. -* On entry with TRANS = 'N' or 'n', K specifies the number -* of columns of the matrix A, and on entry with -* TRANS = 'C' or 'c', K specifies the number of rows of the -* matrix A. K must be at least zero. -* Unchanged on exit. -* -* ALPHA - DOUBLE PRECISION . -* On entry, ALPHA specifies the scalar alpha. -* Unchanged on exit. -* -* A - COMPLEX*16 array of DIMENSION ( LDA, ka ), where ka is -* k when TRANS = 'N' or 'n', and is n otherwise. -* Before entry with TRANS = 'N' or 'n', the leading n by k -* part of the array A must contain the matrix A, otherwise -* the leading k by n part of the array A must contain the -* matrix A. -* Unchanged on exit. -* -* LDA - INTEGER. -* On entry, LDA specifies the first dimension of A as declared -* in the calling (sub) program. When TRANS = 'N' or 'n' -* then LDA must be at least max( 1, n ), otherwise LDA must -* be at least max( 1, k ). -* Unchanged on exit. -* -* BETA - DOUBLE PRECISION. -* On entry, BETA specifies the scalar beta. -* Unchanged on exit. -* -* C - COMPLEX*16 array of DIMENSION ( LDC, n ). -* Before entry with UPLO = 'U' or 'u', the leading n by n -* upper triangular part of the array C must contain the upper -* triangular part of the hermitian matrix and the strictly -* lower triangular part of C is not referenced. On exit, the -* upper triangular part of the array C is overwritten by the -* upper triangular part of the updated matrix. -* Before entry with UPLO = 'L' or 'l', the leading n by n -* lower triangular part of the array C must contain the lower -* triangular part of the hermitian matrix and the strictly -* upper triangular part of C is not referenced. On exit, the -* lower triangular part of the array C is overwritten by the -* lower triangular part of the updated matrix. -* Note that the imaginary parts of the diagonal elements need -* not be set, they are assumed to be zero, and on exit they -* are set to zero. -* -* LDC - INTEGER. -* On entry, LDC specifies the first dimension of C as declared -* in the calling (sub) program. LDC must be at least -* max( 1, n ). -* Unchanged on exit. -* -* -* Level 3 Blas routine. -* -* -- Written on 8-February-1989. -* Jack Dongarra, Argonne National Laboratory. -* Iain Duff, AERE Harwell. -* Jeremy Du Croz, Numerical Algorithms Group Ltd. -* Sven Hammarling, Numerical Algorithms Group Ltd. -* -* -- Modified 8-Nov-93 to set C(J,J) to DBLE( C(J,J) ) when BETA = 1. -* Ed Anderson, Cray Research Inc. -* -* -* .. External Functions .. - LOGICAL LSAME - EXTERNAL LSAME -* .. -* .. External Subroutines .. - EXTERNAL XERBLA -* .. -* .. Intrinsic Functions .. - INTRINSIC DBLE,DCMPLX,DCONJG,MAX -* .. -* .. Local Scalars .. - DOUBLE COMPLEX TEMP - DOUBLE PRECISION RTEMP - INTEGER I,INFO,J,L,NROWA - LOGICAL UPPER -* .. -* .. Parameters .. - DOUBLE PRECISION ONE,ZERO - PARAMETER (ONE=1.0D+0,ZERO=0.0D+0) -* .. -* -* Test the input parameters. -* - IF (LSAME(TRANS,'N')) THEN - NROWA = N - ELSE - NROWA = K - END IF - UPPER = LSAME(UPLO,'U') -* - INFO = 0 - IF ((.NOT.UPPER) .AND. (.NOT.LSAME(UPLO,'L'))) THEN - INFO = 1 - ELSE IF ((.NOT.LSAME(TRANS,'N')) .AND. - + (.NOT.LSAME(TRANS,'C'))) THEN - INFO = 2 - ELSE IF (N.LT.0) THEN - INFO = 3 - ELSE IF (K.LT.0) THEN - INFO = 4 - ELSE IF (LDA.LT.MAX(1,NROWA)) THEN - INFO = 7 - ELSE IF (LDC.LT.MAX(1,N)) THEN - INFO = 10 - END IF - IF (INFO.NE.0) THEN - CALL XERBLA('ZHERK ',INFO) - RETURN - END IF -* -* Quick return if possible. -* - IF ((N.EQ.0) .OR. (((ALPHA.EQ.ZERO).OR. - + (K.EQ.0)).AND. (BETA.EQ.ONE))) RETURN -* -* And when alpha.eq.zero. -* - IF (ALPHA.EQ.ZERO) THEN - IF (UPPER) THEN - IF (BETA.EQ.ZERO) THEN - DO 20 J = 1,N - DO 10 I = 1,J - C(I,J) = ZERO - 10 CONTINUE - 20 CONTINUE - ELSE - DO 40 J = 1,N - DO 30 I = 1,J - 1 - C(I,J) = BETA*C(I,J) - 30 CONTINUE - C(J,J) = BETA*DBLE(C(J,J)) - 40 CONTINUE - END IF - ELSE - IF (BETA.EQ.ZERO) THEN - DO 60 J = 1,N - DO 50 I = J,N - C(I,J) = ZERO - 50 CONTINUE - 60 CONTINUE - ELSE - DO 80 J = 1,N - C(J,J) = BETA*DBLE(C(J,J)) - DO 70 I = J + 1,N - C(I,J) = BETA*C(I,J) - 70 CONTINUE - 80 CONTINUE - END IF - END IF - RETURN - END IF -* -* Start the operations. -* - IF (LSAME(TRANS,'N')) THEN -* -* Form C := alpha*A*conjg( A' ) + beta*C. -* - IF (UPPER) THEN - DO 130 J = 1,N - IF (BETA.EQ.ZERO) THEN - DO 90 I = 1,J - C(I,J) = ZERO - 90 CONTINUE - ELSE IF (BETA.NE.ONE) THEN - DO 100 I = 1,J - 1 - C(I,J) = BETA*C(I,J) - 100 CONTINUE - C(J,J) = BETA*DBLE(C(J,J)) - ELSE - C(J,J) = DBLE(C(J,J)) - END IF - DO 120 L = 1,K - IF (A(J,L).NE.DCMPLX(ZERO)) THEN - TEMP = ALPHA*DCONJG(A(J,L)) - DO 110 I = 1,J - 1 - C(I,J) = C(I,J) + TEMP*A(I,L) - 110 CONTINUE - C(J,J) = DBLE(C(J,J)) + DBLE(TEMP*A(I,L)) - END IF - 120 CONTINUE - 130 CONTINUE - ELSE - DO 180 J = 1,N - IF (BETA.EQ.ZERO) THEN - DO 140 I = J,N - C(I,J) = ZERO - 140 CONTINUE - ELSE IF (BETA.NE.ONE) THEN - C(J,J) = BETA*DBLE(C(J,J)) - DO 150 I = J + 1,N - C(I,J) = BETA*C(I,J) - 150 CONTINUE - ELSE - C(J,J) = DBLE(C(J,J)) - END IF - DO 170 L = 1,K - IF (A(J,L).NE.DCMPLX(ZERO)) THEN - TEMP = ALPHA*DCONJG(A(J,L)) - C(J,J) = DBLE(C(J,J)) + DBLE(TEMP*A(J,L)) - DO 160 I = J + 1,N - C(I,J) = C(I,J) + TEMP*A(I,L) - 160 CONTINUE - END IF - 170 CONTINUE - 180 CONTINUE - END IF - ELSE -* -* Form C := alpha*conjg( A' )*A + beta*C. -* - IF (UPPER) THEN - DO 220 J = 1,N - DO 200 I = 1,J - 1 - TEMP = ZERO - DO 190 L = 1,K - TEMP = TEMP + DCONJG(A(L,I))*A(L,J) - 190 CONTINUE - IF (BETA.EQ.ZERO) THEN - C(I,J) = ALPHA*TEMP - ELSE - C(I,J) = ALPHA*TEMP + BETA*C(I,J) - END IF - 200 CONTINUE - RTEMP = ZERO - DO 210 L = 1,K - RTEMP = RTEMP + DCONJG(A(L,J))*A(L,J) - 210 CONTINUE - IF (BETA.EQ.ZERO) THEN - C(J,J) = ALPHA*RTEMP - ELSE - C(J,J) = ALPHA*RTEMP + BETA*DBLE(C(J,J)) - END IF - 220 CONTINUE - ELSE - DO 260 J = 1,N - RTEMP = ZERO - DO 230 L = 1,K - RTEMP = RTEMP + DCONJG(A(L,J))*A(L,J) - 230 CONTINUE - IF (BETA.EQ.ZERO) THEN - C(J,J) = ALPHA*RTEMP - ELSE - C(J,J) = ALPHA*RTEMP + BETA*DBLE(C(J,J)) - END IF - DO 250 I = J + 1,N - TEMP = ZERO - DO 240 L = 1,K - TEMP = TEMP + DCONJG(A(L,I))*A(L,J) - 240 CONTINUE - IF (BETA.EQ.ZERO) THEN - C(I,J) = ALPHA*TEMP - ELSE - C(I,J) = ALPHA*TEMP + BETA*C(I,J) - END IF - 250 CONTINUE - 260 CONTINUE - END IF - END IF -* - RETURN -* -* End of ZHERK . -* - END diff --git a/src/BLAS/ztrsv.f b/src/BLAS/ztrsv.f deleted file mode 100644 index 5e92174..0000000 --- a/src/BLAS/ztrsv.f +++ /dev/null @@ -1,312 +0,0 @@ - SUBROUTINE ZTRSV(UPLO,TRANS,DIAG,N,A,LDA,X,INCX) -* .. Scalar Arguments .. - INTEGER INCX,LDA,N - CHARACTER DIAG,TRANS,UPLO -* .. -* .. Array Arguments .. - DOUBLE COMPLEX A(LDA,*),X(*) -* .. -* -* Purpose -* ======= -* -* ZTRSV solves one of the systems of equations -* -* A*x = b, or A'*x = b, or conjg( A' )*x = b, -* -* where b and x are n element vectors and A is an n by n unit, or -* non-unit, upper or lower triangular matrix. -* -* No test for singularity or near-singularity is included in this -* routine. Such tests must be performed before calling this routine. -* -* Arguments -* ========== -* -* UPLO - CHARACTER*1. -* On entry, UPLO specifies whether the matrix is an upper or -* lower triangular matrix as follows: -* -* UPLO = 'U' or 'u' A is an upper triangular matrix. -* -* UPLO = 'L' or 'l' A is a lower triangular matrix. -* -* Unchanged on exit. -* -* TRANS - CHARACTER*1. -* On entry, TRANS specifies the equations to be solved as -* follows: -* -* TRANS = 'N' or 'n' A*x = b. -* -* TRANS = 'T' or 't' A'*x = b. -* -* TRANS = 'C' or 'c' conjg( A' )*x = b. -* -* Unchanged on exit. -* -* DIAG - CHARACTER*1. -* On entry, DIAG specifies whether or not A is unit -* triangular as follows: -* -* DIAG = 'U' or 'u' A is assumed to be unit triangular. -* -* DIAG = 'N' or 'n' A is not assumed to be unit -* triangular. -* -* Unchanged on exit. -* -* N - INTEGER. -* On entry, N specifies the order of the matrix A. -* N must be at least zero. -* Unchanged on exit. -* -* A - COMPLEX*16 array of DIMENSION ( LDA, n ). -* Before entry with UPLO = 'U' or 'u', the leading n by n -* upper triangular part of the array A must contain the upper -* triangular matrix and the strictly lower triangular part of -* A is not referenced. -* Before entry with UPLO = 'L' or 'l', the leading n by n -* lower triangular part of the array A must contain the lower -* triangular matrix and the strictly upper triangular part of -* A is not referenced. -* Note that when DIAG = 'U' or 'u', the diagonal elements of -* A are not referenced either, but are assumed to be unity. -* Unchanged on exit. -* -* LDA - INTEGER. -* On entry, LDA specifies the first dimension of A as declared -* in the calling (sub) program. LDA must be at least -* max( 1, n ). -* Unchanged on exit. -* -* X - COMPLEX*16 array of dimension at least -* ( 1 + ( n - 1 )*abs( INCX ) ). -* Before entry, the incremented array X must contain the n -* element right-hand side vector b. On exit, X is overwritten -* with the solution vector x. -* -* INCX - INTEGER. -* On entry, INCX specifies the increment for the elements of -* X. INCX must not be zero. -* Unchanged on exit. -* -* -* Level 2 Blas routine. -* -* -- Written on 22-October-1986. -* Jack Dongarra, Argonne National Lab. -* Jeremy Du Croz, Nag Central Office. -* Sven Hammarling, Nag Central Office. -* Richard Hanson, Sandia National Labs. -* -* -* .. Parameters .. - DOUBLE COMPLEX ZERO - PARAMETER (ZERO= (0.0D+0,0.0D+0)) -* .. -* .. Local Scalars .. - DOUBLE COMPLEX TEMP - INTEGER I,INFO,IX,J,JX,KX - LOGICAL NOCONJ,NOUNIT -* .. -* .. External Functions .. - LOGICAL LSAME - EXTERNAL LSAME -* .. -* .. External Subroutines .. - EXTERNAL XERBLA -* .. -* .. Intrinsic Functions .. - INTRINSIC DCONJG,MAX -* .. -* -* Test the input parameters. -* - INFO = 0 - IF (.NOT.LSAME(UPLO,'U') .AND. .NOT.LSAME(UPLO,'L')) THEN - INFO = 1 - ELSE IF (.NOT.LSAME(TRANS,'N') .AND. .NOT.LSAME(TRANS,'T') .AND. - + .NOT.LSAME(TRANS,'C')) THEN - INFO = 2 - ELSE IF (.NOT.LSAME(DIAG,'U') .AND. .NOT.LSAME(DIAG,'N')) THEN - INFO = 3 - ELSE IF (N.LT.0) THEN - INFO = 4 - ELSE IF (LDA.LT.MAX(1,N)) THEN - INFO = 6 - ELSE IF (INCX.EQ.0) THEN - INFO = 8 - END IF - IF (INFO.NE.0) THEN - CALL XERBLA('ZTRSV ',INFO) - RETURN - END IF -* -* Quick return if possible. -* - IF (N.EQ.0) RETURN -* - NOCONJ = LSAME(TRANS,'T') - NOUNIT = LSAME(DIAG,'N') -* -* Set up the start point in X if the increment is not unity. This -* will be ( N - 1 )*INCX too small for descending loops. -* - IF (INCX.LE.0) THEN - KX = 1 - (N-1)*INCX - ELSE IF (INCX.NE.1) THEN - KX = 1 - END IF -* -* Start the operations. In this version the elements of A are -* accessed sequentially with one pass through A. -* - IF (LSAME(TRANS,'N')) THEN -* -* Form x := inv( A )*x. -* - IF (LSAME(UPLO,'U')) THEN - IF (INCX.EQ.1) THEN - DO 20 J = N,1,-1 - IF (X(J).NE.ZERO) THEN - IF (NOUNIT) X(J) = X(J)/A(J,J) - TEMP = X(J) - DO 10 I = J - 1,1,-1 - X(I) = X(I) - TEMP*A(I,J) - 10 CONTINUE - END IF - 20 CONTINUE - ELSE - JX = KX + (N-1)*INCX - DO 40 J = N,1,-1 - IF (X(JX).NE.ZERO) THEN - IF (NOUNIT) X(JX) = X(JX)/A(J,J) - TEMP = X(JX) - IX = JX - DO 30 I = J - 1,1,-1 - IX = IX - INCX - X(IX) = X(IX) - TEMP*A(I,J) - 30 CONTINUE - END IF - JX = JX - INCX - 40 CONTINUE - END IF - ELSE - IF (INCX.EQ.1) THEN - DO 60 J = 1,N - IF (X(J).NE.ZERO) THEN - IF (NOUNIT) X(J) = X(J)/A(J,J) - TEMP = X(J) - DO 50 I = J + 1,N - X(I) = X(I) - TEMP*A(I,J) - 50 CONTINUE - END IF - 60 CONTINUE - ELSE - JX = KX - DO 80 J = 1,N - IF (X(JX).NE.ZERO) THEN - IF (NOUNIT) X(JX) = X(JX)/A(J,J) - TEMP = X(JX) - IX = JX - DO 70 I = J + 1,N - IX = IX + INCX - X(IX) = X(IX) - TEMP*A(I,J) - 70 CONTINUE - END IF - JX = JX + INCX - 80 CONTINUE - END IF - END IF - ELSE -* -* Form x := inv( A' )*x or x := inv( conjg( A' ) )*x. -* - IF (LSAME(UPLO,'U')) THEN - IF (INCX.EQ.1) THEN - DO 110 J = 1,N - TEMP = X(J) - IF (NOCONJ) THEN - DO 90 I = 1,J - 1 - TEMP = TEMP - A(I,J)*X(I) - 90 CONTINUE - IF (NOUNIT) TEMP = TEMP/A(J,J) - ELSE - DO 100 I = 1,J - 1 - TEMP = TEMP - DCONJG(A(I,J))*X(I) - 100 CONTINUE - IF (NOUNIT) TEMP = TEMP/DCONJG(A(J,J)) - END IF - X(J) = TEMP - 110 CONTINUE - ELSE - JX = KX - DO 140 J = 1,N - IX = KX - TEMP = X(JX) - IF (NOCONJ) THEN - DO 120 I = 1,J - 1 - TEMP = TEMP - A(I,J)*X(IX) - IX = IX + INCX - 120 CONTINUE - IF (NOUNIT) TEMP = TEMP/A(J,J) - ELSE - DO 130 I = 1,J - 1 - TEMP = TEMP - DCONJG(A(I,J))*X(IX) - IX = IX + INCX - 130 CONTINUE - IF (NOUNIT) TEMP = TEMP/DCONJG(A(J,J)) - END IF - X(JX) = TEMP - JX = JX + INCX - 140 CONTINUE - END IF - ELSE - IF (INCX.EQ.1) THEN - DO 170 J = N,1,-1 - TEMP = X(J) - IF (NOCONJ) THEN - DO 150 I = N,J + 1,-1 - TEMP = TEMP - A(I,J)*X(I) - 150 CONTINUE - IF (NOUNIT) TEMP = TEMP/A(J,J) - ELSE - DO 160 I = N,J + 1,-1 - TEMP = TEMP - DCONJG(A(I,J))*X(I) - 160 CONTINUE - IF (NOUNIT) TEMP = TEMP/DCONJG(A(J,J)) - END IF - X(J) = TEMP - 170 CONTINUE - ELSE - KX = KX + (N-1)*INCX - JX = KX - DO 200 J = N,1,-1 - IX = KX - TEMP = X(JX) - IF (NOCONJ) THEN - DO 180 I = N,J + 1,-1 - TEMP = TEMP - A(I,J)*X(IX) - IX = IX - INCX - 180 CONTINUE - IF (NOUNIT) TEMP = TEMP/A(J,J) - ELSE - DO 190 I = N,J + 1,-1 - TEMP = TEMP - DCONJG(A(I,J))*X(IX) - IX = IX - INCX - 190 CONTINUE - IF (NOUNIT) TEMP = TEMP/DCONJG(A(J,J)) - END IF - X(JX) = TEMP - JX = JX - INCX - 200 CONTINUE - END IF - END IF - END IF -* - RETURN -* -* End of ZTRSV . -* - END diff --git a/src/LAPACK/Makefile b/src/LAPACK/Makefile index 3b26bbd..33bcc97 100644 --- a/src/LAPACK/Makefile +++ b/src/LAPACK/Makefile @@ -14,18 +14,19 @@ include ../../make.inc # File dependencies #------------------------------------------------------------------------------- SRC = \ - dgesv.f dgetf2.f dgetrf.f dgetri.f dgetrs.f dladiv.f dlae2.f \ - dlaebz.f dlaev2.f dlagtf.f dlagts.f dlamch.f dlanst.f dlansy.f \ - dlapy2.f dlapy3.f dlarfb.f dlarf.f dlarfg.f dlarft.f dlarnv.f \ - dlartg.f dlaruv.f dlascl.f dlaset.f dlasr.f dlasrt.f dlassq.f \ - dlaswp.f dlatrd.f dorg2l.f dorg2r.f dorgql.f dorgqr.f dorgtr.f \ - dstebz.f dsteqr.f dsterf.f dsyev.f dsytd2.f dsytrd.f dtrti2.f \ - dtrtri.f ieeeck.f ilaenv.f iparmq.f xerbla.f zgesv.f zgetf2.f \ - zgetrf.f zgetri.f zgetrs.f zheev.f zhetd2.f zhetrd.f zhpevx.f \ - zhpgst.f zhpgvx.f zhptrd.f zlacgv.f zladiv.f zlanhe.f zlanhp.f \ - zlarfb.f zlarf.f zlarfg.f zlarft.f zlascl.f zlaset.f zlasr.f \ - zlassq.f zlaswp.f zlatrd.f zpptrf.f zstein.f zsteqr.f ztrti2.f \ - ztrtri.f zung2l.f zung2r.f zungql.f zungqr.f zungtr.f zupgtr.f \ + dgesv.f dgetf2.f dgetrf.f dgetri.f dgetrs.f disnan.f dladiv.f \ + dlae2.f dlaebz.f dlaev2.f dlagtf.f dlagts.f dlaisnan.f dlamch.f \ + dlanst.f dlansy.f dlapy2.f dlapy3.f dlarfb.f dlarf.f dlarfg.f \ + dlarft.f dlarnv.f dlartg.f dlaruv.f dlascl.f dlaset.f dlasr.f \ + dlasrt.f dlassq.f dlaswp.f dlasyf.f dlatrd.f dorg2l.f dorg2r.f \ + dorgql.f dorgqr.f dorgtr.f dstebz.f dsteqr.f dsterf.f dsyev.f \ + dsysv.f dsytd2.f dsytf2.f dsytrd.f dsytrf.f dsytrs.f dtrti2.f \ + dtrtri.f ieeeck.f ilaenv.f iparmq.f xerbla.f zgesv.f zgetf2.f \ + zgetrf.f zgetri.f zgetrs.f zheev.f zhetd2.f zhetrd.f zhpevx.f \ + zhpgst.f zhpgvx.f zhptrd.f zlacgv.f zladiv.f zlanhe.f zlanhp.f \ + zlarfb.f zlarf.f zlarfg.f zlarft.f zlascl.f zlaset.f zlasr.f \ + zlassq.f zlaswp.f zlatrd.f zpptrf.f zstein.f zsteqr.f ztrti2.f \ + ztrtri.f zung2l.f zung2r.f zungql.f zungqr.f zungtr.f zupgtr.f \ zupmtr.f OBJ = $(SRC:.f=.o) diff --git a/src/LAPACK/disnan.f b/src/LAPACK/disnan.f new file mode 100644 index 0000000..5200356 --- /dev/null +++ b/src/LAPACK/disnan.f @@ -0,0 +1,33 @@ + LOGICAL FUNCTION DISNAN(DIN) +* +* -- LAPACK auxiliary routine (version 3.1) -- +* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. +* November 2006 +* +* .. Scalar Arguments .. + DOUBLE PRECISION DIN +* .. +* +* Purpose +* ======= +* +* DISNAN returns .TRUE. if its argument is NaN, and .FALSE. +* otherwise. To be replaced by the Fortran 2003 intrinsic in the +* future. +* +* Arguments +* ========= +* +* DIN (input) DOUBLE PRECISION +* Input to test for NaN. +* +* ===================================================================== +* +* .. External Functions .. + LOGICAL DLAISNAN + EXTERNAL DLAISNAN +* .. +* .. Executable Statements .. + DISNAN = DLAISNAN(DIN,DIN) + RETURN + END diff --git a/src/LAPACK/dlaisnan.f b/src/LAPACK/dlaisnan.f new file mode 100644 index 0000000..96350a2 --- /dev/null +++ b/src/LAPACK/dlaisnan.f @@ -0,0 +1,41 @@ + LOGICAL FUNCTION DLAISNAN(DIN1,DIN2) +* +* -- LAPACK auxiliary routine (version 3.1) -- +* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. +* November 2006 +* +* .. Scalar Arguments .. + DOUBLE PRECISION DIN1,DIN2 +* .. +* +* Purpose +* ======= +* +* This routine is not for general use. It exists solely to avoid +* over-optimization in DISNAN. +* +* DLAISNAN checks for NaNs by comparing its two arguments for +* inequality. NaN is the only floating-point value where NaN != NaN +* returns .TRUE. To check for NaNs, pass the same variable as both +* arguments. +* +* Strictly speaking, Fortran does not allow aliasing of function +* arguments. So a compiler must assume that the two arguments are +* not the same variable, and the test will not be optimized away. +* Interprocedural or whole-program optimization may delete this +* test. The ISNAN functions will be replaced by the correct +* Fortran 03 intrinsic once the intrinsic is widely available. +* +* Arguments +* ========= +* +* DIN1 (input) DOUBLE PRECISION +* DIN2 (input) DOUBLE PRECISION +* Two numbers to compare for inequality. +* +* ===================================================================== +* +* .. Executable Statements .. + DLAISNAN = (DIN1.NE.DIN2) + RETURN + END diff --git a/src/LAPACK/dlansp.f b/src/LAPACK/dlansp.f deleted file mode 100644 index ab22100..0000000 --- a/src/LAPACK/dlansp.f +++ /dev/null @@ -1,196 +0,0 @@ - DOUBLE PRECISION FUNCTION DLANSP( NORM, UPLO, N, AP, WORK ) -* -* -- LAPACK auxiliary routine (version 3.1) -- -* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. -* November 2006 -* -* .. Scalar Arguments .. - CHARACTER NORM, UPLO - INTEGER N -* .. -* .. Array Arguments .. - DOUBLE PRECISION AP( * ), WORK( * ) -* .. -* -* Purpose -* ======= -* -* DLANSP returns the value of the one norm, or the Frobenius norm, or -* the infinity norm, or the element of largest absolute value of a -* real symmetric matrix A, supplied in packed form. -* -* Description -* =========== -* -* DLANSP returns the value -* -* DLANSP = ( max(abs(A(i,j))), NORM = 'M' or 'm' -* ( -* ( norm1(A), NORM = '1', 'O' or 'o' -* ( -* ( normI(A), NORM = 'I' or 'i' -* ( -* ( normF(A), NORM = 'F', 'f', 'E' or 'e' -* -* where norm1 denotes the one norm of a matrix (maximum column sum), -* normI denotes the infinity norm of a matrix (maximum row sum) and -* normF denotes the Frobenius norm of a matrix (square root of sum of -* squares). Note that max(abs(A(i,j))) is not a consistent matrix norm. -* -* Arguments -* ========= -* -* NORM (input) CHARACTER*1 -* Specifies the value to be returned in DLANSP as described -* above. -* -* UPLO (input) CHARACTER*1 -* Specifies whether the upper or lower triangular part of the -* symmetric matrix A is supplied. -* = 'U': Upper triangular part of A is supplied -* = 'L': Lower triangular part of A is supplied -* -* N (input) INTEGER -* The order of the matrix A. N >= 0. When N = 0, DLANSP is -* set to zero. -* -* AP (input) DOUBLE PRECISION array, dimension (N*(N+1)/2) -* The upper or lower triangle of the symmetric matrix A, packed -* columnwise in a linear array. The j-th column of A is stored -* in the array AP as follows: -* if UPLO = 'U', AP(i + (j-1)*j/2) = A(i,j) for 1<=i<=j; -* if UPLO = 'L', AP(i + (j-1)*(2n-j)/2) = A(i,j) for j<=i<=n. -* -* WORK (workspace) DOUBLE PRECISION array, dimension (MAX(1,LWORK)), -* where LWORK >= N when NORM = 'I' or '1' or 'O'; otherwise, -* WORK is not referenced. -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE, ZERO - PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) -* .. -* .. Local Scalars .. - INTEGER I, J, K - DOUBLE PRECISION ABSA, SCALE, SUM, VALUE -* .. -* .. External Subroutines .. - EXTERNAL DLASSQ -* .. -* .. External Functions .. - LOGICAL LSAME - EXTERNAL LSAME -* .. -* .. Intrinsic Functions .. - INTRINSIC ABS, MAX, SQRT -* .. -* .. Executable Statements .. -* - IF( N.EQ.0 ) THEN - VALUE = ZERO - ELSE IF( LSAME( NORM, 'M' ) ) THEN -* -* Find max(abs(A(i,j))). -* - VALUE = ZERO - IF( LSAME( UPLO, 'U' ) ) THEN - K = 1 - DO 20 J = 1, N - DO 10 I = K, K + J - 1 - VALUE = MAX( VALUE, ABS( AP( I ) ) ) - 10 CONTINUE - K = K + J - 20 CONTINUE - ELSE - K = 1 - DO 40 J = 1, N - DO 30 I = K, K + N - J - VALUE = MAX( VALUE, ABS( AP( I ) ) ) - 30 CONTINUE - K = K + N - J + 1 - 40 CONTINUE - END IF - ELSE IF( ( LSAME( NORM, 'I' ) ) .OR. ( LSAME( NORM, 'O' ) ) .OR. - $ ( NORM.EQ.'1' ) ) THEN -* -* Find normI(A) ( = norm1(A), since A is symmetric). -* - VALUE = ZERO - K = 1 - IF( LSAME( UPLO, 'U' ) ) THEN - DO 60 J = 1, N - SUM = ZERO - DO 50 I = 1, J - 1 - ABSA = ABS( AP( K ) ) - SUM = SUM + ABSA - WORK( I ) = WORK( I ) + ABSA - K = K + 1 - 50 CONTINUE - WORK( J ) = SUM + ABS( AP( K ) ) - K = K + 1 - 60 CONTINUE - DO 70 I = 1, N - VALUE = MAX( VALUE, WORK( I ) ) - 70 CONTINUE - ELSE - DO 80 I = 1, N - WORK( I ) = ZERO - 80 CONTINUE - DO 100 J = 1, N - SUM = WORK( J ) + ABS( AP( K ) ) - K = K + 1 - DO 90 I = J + 1, N - ABSA = ABS( AP( K ) ) - SUM = SUM + ABSA - WORK( I ) = WORK( I ) + ABSA - K = K + 1 - 90 CONTINUE - VALUE = MAX( VALUE, SUM ) - 100 CONTINUE - END IF - ELSE IF( ( LSAME( NORM, 'F' ) ) .OR. ( LSAME( NORM, 'E' ) ) ) THEN -* -* Find normF(A). -* - SCALE = ZERO - SUM = ONE - K = 2 - IF( LSAME( UPLO, 'U' ) ) THEN - DO 110 J = 2, N - CALL DLASSQ( J-1, AP( K ), 1, SCALE, SUM ) - K = K + J - 110 CONTINUE - ELSE - DO 120 J = 1, N - 1 - CALL DLASSQ( N-J, AP( K ), 1, SCALE, SUM ) - K = K + N - J + 1 - 120 CONTINUE - END IF - SUM = 2*SUM - K = 1 - DO 130 I = 1, N - IF( AP( K ).NE.ZERO ) THEN - ABSA = ABS( AP( K ) ) - IF( SCALE.LT.ABSA ) THEN - SUM = ONE + SUM*( SCALE / ABSA )**2 - SCALE = ABSA - ELSE - SUM = SUM + ( ABSA / SCALE )**2 - END IF - END IF - IF( LSAME( UPLO, 'U' ) ) THEN - K = K + I + 1 - ELSE - K = K + N - I + 1 - END IF - 130 CONTINUE - VALUE = SCALE*SQRT( SUM ) - END IF -* - DLANSP = VALUE - RETURN -* -* End of DLANSP -* - END diff --git a/src/LAPACK/dlasyf.f b/src/LAPACK/dlasyf.f new file mode 100644 index 0000000..67b9c14 --- /dev/null +++ b/src/LAPACK/dlasyf.f @@ -0,0 +1,587 @@ + SUBROUTINE DLASYF( UPLO, N, NB, KB, A, LDA, IPIV, W, LDW, INFO ) +* +* -- LAPACK routine (version 3.1) -- +* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. +* November 2006 +* +* .. Scalar Arguments .. + CHARACTER UPLO + INTEGER INFO, KB, LDA, LDW, N, NB +* .. +* .. Array Arguments .. + INTEGER IPIV( * ) + DOUBLE PRECISION A( LDA, * ), W( LDW, * ) +* .. +* +* Purpose +* ======= +* +* DLASYF computes a partial factorization of a real symmetric matrix A +* using the Bunch-Kaufman diagonal pivoting method. The partial +* factorization has the form: +* +* A = ( I U12 ) ( A11 0 ) ( I 0 ) if UPLO = 'U', or: +* ( 0 U22 ) ( 0 D ) ( U12' U22' ) +* +* A = ( L11 0 ) ( D 0 ) ( L11' L21' ) if UPLO = 'L' +* ( L21 I ) ( 0 A22 ) ( 0 I ) +* +* where the order of D is at most NB. The actual order is returned in +* the argument KB, and is either NB or NB-1, or N if N <= NB. +* +* DLASYF is an auxiliary routine called by DSYTRF. It uses blocked code +* (calling Level 3 BLAS) to update the submatrix A11 (if UPLO = 'U') or +* A22 (if UPLO = 'L'). +* +* Arguments +* ========= +* +* UPLO (input) CHARACTER*1 +* Specifies whether the upper or lower triangular part of the +* symmetric matrix A is stored: +* = 'U': Upper triangular +* = 'L': Lower triangular +* +* N (input) INTEGER +* The order of the matrix A. N >= 0. +* +* NB (input) INTEGER +* The maximum number of columns of the matrix A that should be +* factored. NB should be at least 2 to allow for 2-by-2 pivot +* blocks. +* +* KB (output) INTEGER +* The number of columns of A that were actually factored. +* KB is either NB-1 or NB, or N if N <= NB. +* +* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) +* On entry, the symmetric matrix A. If UPLO = 'U', the leading +* n-by-n upper triangular part of A contains the upper +* triangular part of the matrix A, and the strictly lower +* triangular part of A is not referenced. If UPLO = 'L', the +* leading n-by-n lower triangular part of A contains the lower +* triangular part of the matrix A, and the strictly upper +* triangular part of A is not referenced. +* On exit, A contains details of the partial factorization. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,N). +* +* IPIV (output) INTEGER array, dimension (N) +* Details of the interchanges and the block structure of D. +* If UPLO = 'U', only the last KB elements of IPIV are set; +* if UPLO = 'L', only the first KB elements are set. +* +* If IPIV(k) > 0, then rows and columns k and IPIV(k) were +* interchanged and D(k,k) is a 1-by-1 diagonal block. +* If UPLO = 'U' and IPIV(k) = IPIV(k-1) < 0, then rows and +* columns k-1 and -IPIV(k) were interchanged and D(k-1:k,k-1:k) +* is a 2-by-2 diagonal block. If UPLO = 'L' and IPIV(k) = +* IPIV(k+1) < 0, then rows and columns k+1 and -IPIV(k) were +* interchanged and D(k:k+1,k:k+1) is a 2-by-2 diagonal block. +* +* W (workspace) DOUBLE PRECISION array, dimension (LDW,NB) +* +* LDW (input) INTEGER +* The leading dimension of the array W. LDW >= max(1,N). +* +* INFO (output) INTEGER +* = 0: successful exit +* > 0: if INFO = k, D(k,k) is exactly zero. The factorization +* has been completed, but the block diagonal matrix D is +* exactly singular. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ZERO, ONE + PARAMETER ( ZERO = 0.0D+0, ONE = 1.0D+0 ) + DOUBLE PRECISION EIGHT, SEVTEN + PARAMETER ( EIGHT = 8.0D+0, SEVTEN = 17.0D+0 ) +* .. +* .. Local Scalars .. + INTEGER IMAX, J, JB, JJ, JMAX, JP, K, KK, KKW, KP, + $ KSTEP, KW + DOUBLE PRECISION ABSAKK, ALPHA, COLMAX, D11, D21, D22, R1, + $ ROWMAX, T +* .. +* .. External Functions .. + LOGICAL LSAME + INTEGER IDAMAX + EXTERNAL LSAME, IDAMAX +* .. +* .. External Subroutines .. + EXTERNAL DCOPY, DGEMM, DGEMV, DSCAL, DSWAP +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX, MIN, SQRT +* .. +* .. Executable Statements .. +* + INFO = 0 +* +* Initialize ALPHA for use in choosing pivot block size. +* + ALPHA = ( ONE+SQRT( SEVTEN ) ) / EIGHT +* + IF( LSAME( UPLO, 'U' ) ) THEN +* +* Factorize the trailing columns of A using the upper triangle +* of A and working backwards, and compute the matrix W = U12*D +* for use in updating A11 +* +* K is the main loop index, decreasing from N in steps of 1 or 2 +* +* KW is the column of W which corresponds to column K of A +* + K = N + 10 CONTINUE + KW = NB + K - N +* +* Exit from loop +* + IF( ( K.LE.N-NB+1 .AND. NB.LT.N ) .OR. K.LT.1 ) + $ GO TO 30 +* +* Copy column K of A to column KW of W and update it +* + CALL DCOPY( K, A( 1, K ), 1, W( 1, KW ), 1 ) + IF( K.LT.N ) + $ CALL DGEMV( 'No transpose', K, N-K, -ONE, A( 1, K+1 ), LDA, + $ W( K, KW+1 ), LDW, ONE, W( 1, KW ), 1 ) +* + KSTEP = 1 +* +* Determine rows and columns to be interchanged and whether +* a 1-by-1 or 2-by-2 pivot block will be used +* + ABSAKK = ABS( W( K, KW ) ) +* +* IMAX is the row-index of the largest off-diagonal element in +* column K, and COLMAX is its absolute value +* + IF( K.GT.1 ) THEN + IMAX = IDAMAX( K-1, W( 1, KW ), 1 ) + COLMAX = ABS( W( IMAX, KW ) ) + ELSE + COLMAX = ZERO + END IF +* + IF( MAX( ABSAKK, COLMAX ).EQ.ZERO ) THEN +* +* Column K is zero: set INFO and continue +* + IF( INFO.EQ.0 ) + $ INFO = K + KP = K + ELSE + IF( ABSAKK.GE.ALPHA*COLMAX ) THEN +* +* no interchange, use 1-by-1 pivot block +* + KP = K + ELSE +* +* Copy column IMAX to column KW-1 of W and update it +* + CALL DCOPY( IMAX, A( 1, IMAX ), 1, W( 1, KW-1 ), 1 ) + CALL DCOPY( K-IMAX, A( IMAX, IMAX+1 ), LDA, + $ W( IMAX+1, KW-1 ), 1 ) + IF( K.LT.N ) + $ CALL DGEMV( 'No transpose', K, N-K, -ONE, A( 1, K+1 ), + $ LDA, W( IMAX, KW+1 ), LDW, ONE, + $ W( 1, KW-1 ), 1 ) +* +* JMAX is the column-index of the largest off-diagonal +* element in row IMAX, and ROWMAX is its absolute value +* + JMAX = IMAX + IDAMAX( K-IMAX, W( IMAX+1, KW-1 ), 1 ) + ROWMAX = ABS( W( JMAX, KW-1 ) ) + IF( IMAX.GT.1 ) THEN + JMAX = IDAMAX( IMAX-1, W( 1, KW-1 ), 1 ) + ROWMAX = MAX( ROWMAX, ABS( W( JMAX, KW-1 ) ) ) + END IF +* + IF( ABSAKK.GE.ALPHA*COLMAX*( COLMAX / ROWMAX ) ) THEN +* +* no interchange, use 1-by-1 pivot block +* + KP = K + ELSE IF( ABS( W( IMAX, KW-1 ) ).GE.ALPHA*ROWMAX ) THEN +* +* interchange rows and columns K and IMAX, use 1-by-1 +* pivot block +* + KP = IMAX +* +* copy column KW-1 of W to column KW +* + CALL DCOPY( K, W( 1, KW-1 ), 1, W( 1, KW ), 1 ) + ELSE +* +* interchange rows and columns K-1 and IMAX, use 2-by-2 +* pivot block +* + KP = IMAX + KSTEP = 2 + END IF + END IF +* + KK = K - KSTEP + 1 + KKW = NB + KK - N +* +* Updated column KP is already stored in column KKW of W +* + IF( KP.NE.KK ) THEN +* +* Copy non-updated column KK to column KP +* + A( KP, K ) = A( KK, K ) + CALL DCOPY( K-1-KP, A( KP+1, KK ), 1, A( KP, KP+1 ), + $ LDA ) + CALL DCOPY( KP, A( 1, KK ), 1, A( 1, KP ), 1 ) +* +* Interchange rows KK and KP in last KK columns of A and W +* + CALL DSWAP( N-KK+1, A( KK, KK ), LDA, A( KP, KK ), LDA ) + CALL DSWAP( N-KK+1, W( KK, KKW ), LDW, W( KP, KKW ), + $ LDW ) + END IF +* + IF( KSTEP.EQ.1 ) THEN +* +* 1-by-1 pivot block D(k): column KW of W now holds +* +* W(k) = U(k)*D(k) +* +* where U(k) is the k-th column of U +* +* Store U(k) in column k of A +* + CALL DCOPY( K, W( 1, KW ), 1, A( 1, K ), 1 ) + R1 = ONE / A( K, K ) + CALL DSCAL( K-1, R1, A( 1, K ), 1 ) + ELSE +* +* 2-by-2 pivot block D(k): columns KW and KW-1 of W now +* hold +* +* ( W(k-1) W(k) ) = ( U(k-1) U(k) )*D(k) +* +* where U(k) and U(k-1) are the k-th and (k-1)-th columns +* of U +* + IF( K.GT.2 ) THEN +* +* Store U(k) and U(k-1) in columns k and k-1 of A +* + D21 = W( K-1, KW ) + D11 = W( K, KW ) / D21 + D22 = W( K-1, KW-1 ) / D21 + T = ONE / ( D11*D22-ONE ) + D21 = T / D21 + DO 20 J = 1, K - 2 + A( J, K-1 ) = D21*( D11*W( J, KW-1 )-W( J, KW ) ) + A( J, K ) = D21*( D22*W( J, KW )-W( J, KW-1 ) ) + 20 CONTINUE + END IF +* +* Copy D(k) to A +* + A( K-1, K-1 ) = W( K-1, KW-1 ) + A( K-1, K ) = W( K-1, KW ) + A( K, K ) = W( K, KW ) + END IF + END IF +* +* Store details of the interchanges in IPIV +* + IF( KSTEP.EQ.1 ) THEN + IPIV( K ) = KP + ELSE + IPIV( K ) = -KP + IPIV( K-1 ) = -KP + END IF +* +* Decrease K and return to the start of the main loop +* + K = K - KSTEP + GO TO 10 +* + 30 CONTINUE +* +* Update the upper triangle of A11 (= A(1:k,1:k)) as +* +* A11 := A11 - U12*D*U12' = A11 - U12*W' +* +* computing blocks of NB columns at a time +* + DO 50 J = ( ( K-1 ) / NB )*NB + 1, 1, -NB + JB = MIN( NB, K-J+1 ) +* +* Update the upper triangle of the diagonal block +* + DO 40 JJ = J, J + JB - 1 + CALL DGEMV( 'No transpose', JJ-J+1, N-K, -ONE, + $ A( J, K+1 ), LDA, W( JJ, KW+1 ), LDW, ONE, + $ A( J, JJ ), 1 ) + 40 CONTINUE +* +* Update the rectangular superdiagonal block +* + CALL DGEMM( 'No transpose', 'Transpose', J-1, JB, N-K, -ONE, + $ A( 1, K+1 ), LDA, W( J, KW+1 ), LDW, ONE, + $ A( 1, J ), LDA ) + 50 CONTINUE +* +* Put U12 in standard form by partially undoing the interchanges +* in columns k+1:n +* + J = K + 1 + 60 CONTINUE + JJ = J + JP = IPIV( J ) + IF( JP.LT.0 ) THEN + JP = -JP + J = J + 1 + END IF + J = J + 1 + IF( JP.NE.JJ .AND. J.LE.N ) + $ CALL DSWAP( N-J+1, A( JP, J ), LDA, A( JJ, J ), LDA ) + IF( J.LE.N ) + $ GO TO 60 +* +* Set KB to the number of columns factorized +* + KB = N - K +* + ELSE +* +* Factorize the leading columns of A using the lower triangle +* of A and working forwards, and compute the matrix W = L21*D +* for use in updating A22 +* +* K is the main loop index, increasing from 1 in steps of 1 or 2 +* + K = 1 + 70 CONTINUE +* +* Exit from loop +* + IF( ( K.GE.NB .AND. NB.LT.N ) .OR. K.GT.N ) + $ GO TO 90 +* +* Copy column K of A to column K of W and update it +* + CALL DCOPY( N-K+1, A( K, K ), 1, W( K, K ), 1 ) + CALL DGEMV( 'No transpose', N-K+1, K-1, -ONE, A( K, 1 ), LDA, + $ W( K, 1 ), LDW, ONE, W( K, K ), 1 ) +* + KSTEP = 1 +* +* Determine rows and columns to be interchanged and whether +* a 1-by-1 or 2-by-2 pivot block will be used +* + ABSAKK = ABS( W( K, K ) ) +* +* IMAX is the row-index of the largest off-diagonal element in +* column K, and COLMAX is its absolute value +* + IF( K.LT.N ) THEN + IMAX = K + IDAMAX( N-K, W( K+1, K ), 1 ) + COLMAX = ABS( W( IMAX, K ) ) + ELSE + COLMAX = ZERO + END IF +* + IF( MAX( ABSAKK, COLMAX ).EQ.ZERO ) THEN +* +* Column K is zero: set INFO and continue +* + IF( INFO.EQ.0 ) + $ INFO = K + KP = K + ELSE + IF( ABSAKK.GE.ALPHA*COLMAX ) THEN +* +* no interchange, use 1-by-1 pivot block +* + KP = K + ELSE +* +* Copy column IMAX to column K+1 of W and update it +* + CALL DCOPY( IMAX-K, A( IMAX, K ), LDA, W( K, K+1 ), 1 ) + CALL DCOPY( N-IMAX+1, A( IMAX, IMAX ), 1, W( IMAX, K+1 ), + $ 1 ) + CALL DGEMV( 'No transpose', N-K+1, K-1, -ONE, A( K, 1 ), + $ LDA, W( IMAX, 1 ), LDW, ONE, W( K, K+1 ), 1 ) +* +* JMAX is the column-index of the largest off-diagonal +* element in row IMAX, and ROWMAX is its absolute value +* + JMAX = K - 1 + IDAMAX( IMAX-K, W( K, K+1 ), 1 ) + ROWMAX = ABS( W( JMAX, K+1 ) ) + IF( IMAX.LT.N ) THEN + JMAX = IMAX + IDAMAX( N-IMAX, W( IMAX+1, K+1 ), 1 ) + ROWMAX = MAX( ROWMAX, ABS( W( JMAX, K+1 ) ) ) + END IF +* + IF( ABSAKK.GE.ALPHA*COLMAX*( COLMAX / ROWMAX ) ) THEN +* +* no interchange, use 1-by-1 pivot block +* + KP = K + ELSE IF( ABS( W( IMAX, K+1 ) ).GE.ALPHA*ROWMAX ) THEN +* +* interchange rows and columns K and IMAX, use 1-by-1 +* pivot block +* + KP = IMAX +* +* copy column K+1 of W to column K +* + CALL DCOPY( N-K+1, W( K, K+1 ), 1, W( K, K ), 1 ) + ELSE +* +* interchange rows and columns K+1 and IMAX, use 2-by-2 +* pivot block +* + KP = IMAX + KSTEP = 2 + END IF + END IF +* + KK = K + KSTEP - 1 +* +* Updated column KP is already stored in column KK of W +* + IF( KP.NE.KK ) THEN +* +* Copy non-updated column KK to column KP +* + A( KP, K ) = A( KK, K ) + CALL DCOPY( KP-K-1, A( K+1, KK ), 1, A( KP, K+1 ), LDA ) + CALL DCOPY( N-KP+1, A( KP, KK ), 1, A( KP, KP ), 1 ) +* +* Interchange rows KK and KP in first KK columns of A and W +* + CALL DSWAP( KK, A( KK, 1 ), LDA, A( KP, 1 ), LDA ) + CALL DSWAP( KK, W( KK, 1 ), LDW, W( KP, 1 ), LDW ) + END IF +* + IF( KSTEP.EQ.1 ) THEN +* +* 1-by-1 pivot block D(k): column k of W now holds +* +* W(k) = L(k)*D(k) +* +* where L(k) is the k-th column of L +* +* Store L(k) in column k of A +* + CALL DCOPY( N-K+1, W( K, K ), 1, A( K, K ), 1 ) + IF( K.LT.N ) THEN + R1 = ONE / A( K, K ) + CALL DSCAL( N-K, R1, A( K+1, K ), 1 ) + END IF + ELSE +* +* 2-by-2 pivot block D(k): columns k and k+1 of W now hold +* +* ( W(k) W(k+1) ) = ( L(k) L(k+1) )*D(k) +* +* where L(k) and L(k+1) are the k-th and (k+1)-th columns +* of L +* + IF( K.LT.N-1 ) THEN +* +* Store L(k) and L(k+1) in columns k and k+1 of A +* + D21 = W( K+1, K ) + D11 = W( K+1, K+1 ) / D21 + D22 = W( K, K ) / D21 + T = ONE / ( D11*D22-ONE ) + D21 = T / D21 + DO 80 J = K + 2, N + A( J, K ) = D21*( D11*W( J, K )-W( J, K+1 ) ) + A( J, K+1 ) = D21*( D22*W( J, K+1 )-W( J, K ) ) + 80 CONTINUE + END IF +* +* Copy D(k) to A +* + A( K, K ) = W( K, K ) + A( K+1, K ) = W( K+1, K ) + A( K+1, K+1 ) = W( K+1, K+1 ) + END IF + END IF +* +* Store details of the interchanges in IPIV +* + IF( KSTEP.EQ.1 ) THEN + IPIV( K ) = KP + ELSE + IPIV( K ) = -KP + IPIV( K+1 ) = -KP + END IF +* +* Increase K and return to the start of the main loop +* + K = K + KSTEP + GO TO 70 +* + 90 CONTINUE +* +* Update the lower triangle of A22 (= A(k:n,k:n)) as +* +* A22 := A22 - L21*D*L21' = A22 - L21*W' +* +* computing blocks of NB columns at a time +* + DO 110 J = K, N, NB + JB = MIN( NB, N-J+1 ) +* +* Update the lower triangle of the diagonal block +* + DO 100 JJ = J, J + JB - 1 + CALL DGEMV( 'No transpose', J+JB-JJ, K-1, -ONE, + $ A( JJ, 1 ), LDA, W( JJ, 1 ), LDW, ONE, + $ A( JJ, JJ ), 1 ) + 100 CONTINUE +* +* Update the rectangular subdiagonal block +* + IF( J+JB.LE.N ) + $ CALL DGEMM( 'No transpose', 'Transpose', N-J-JB+1, JB, + $ K-1, -ONE, A( J+JB, 1 ), LDA, W( J, 1 ), LDW, + $ ONE, A( J+JB, J ), LDA ) + 110 CONTINUE +* +* Put L21 in standard form by partially undoing the interchanges +* in columns 1:k-1 +* + J = K - 1 + 120 CONTINUE + JJ = J + JP = IPIV( J ) + IF( JP.LT.0 ) THEN + JP = -JP + J = J - 1 + END IF + J = J - 1 + IF( JP.NE.JJ .AND. J.GE.1 ) + $ CALL DSWAP( J, A( JP, 1 ), LDA, A( JJ, 1 ), LDA ) + IF( J.GE.1 ) + $ GO TO 120 +* +* Set KB to the number of columns factorized +* + KB = K - 1 +* + END IF + RETURN +* +* End of DLASYF +* + END diff --git a/src/LAPACK/dopgtr.f b/src/LAPACK/dopgtr.f deleted file mode 100644 index cf0901f..0000000 --- a/src/LAPACK/dopgtr.f +++ /dev/null @@ -1,160 +0,0 @@ - SUBROUTINE DOPGTR( UPLO, N, AP, TAU, Q, LDQ, WORK, INFO ) -* -* -- LAPACK routine (version 3.1) -- -* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. -* November 2006 -* -* .. Scalar Arguments .. - CHARACTER UPLO - INTEGER INFO, LDQ, N -* .. -* .. Array Arguments .. - DOUBLE PRECISION AP( * ), Q( LDQ, * ), TAU( * ), WORK( * ) -* .. -* -* Purpose -* ======= -* -* DOPGTR generates a real orthogonal matrix Q which is defined as the -* product of n-1 elementary reflectors H(i) of order n, as returned by -* DSPTRD using packed storage: -* -* if UPLO = 'U', Q = H(n-1) . . . H(2) H(1), -* -* if UPLO = 'L', Q = H(1) H(2) . . . H(n-1). -* -* Arguments -* ========= -* -* UPLO (input) CHARACTER*1 -* = 'U': Upper triangular packed storage used in previous -* call to DSPTRD; -* = 'L': Lower triangular packed storage used in previous -* call to DSPTRD. -* -* N (input) INTEGER -* The order of the matrix Q. N >= 0. -* -* AP (input) DOUBLE PRECISION array, dimension (N*(N+1)/2) -* The vectors which define the elementary reflectors, as -* returned by DSPTRD. -* -* TAU (input) DOUBLE PRECISION array, dimension (N-1) -* TAU(i) must contain the scalar factor of the elementary -* reflector H(i), as returned by DSPTRD. -* -* Q (output) DOUBLE PRECISION array, dimension (LDQ,N) -* The N-by-N orthogonal matrix Q. -* -* LDQ (input) INTEGER -* The leading dimension of the array Q. LDQ >= max(1,N). -* -* WORK (workspace) DOUBLE PRECISION array, dimension (N-1) -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -i, the i-th argument had an illegal value -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ZERO, ONE - PARAMETER ( ZERO = 0.0D+0, ONE = 1.0D+0 ) -* .. -* .. Local Scalars .. - LOGICAL UPPER - INTEGER I, IINFO, IJ, J -* .. -* .. External Functions .. - LOGICAL LSAME - EXTERNAL LSAME -* .. -* .. External Subroutines .. - EXTERNAL DORG2L, DORG2R, XERBLA -* .. -* .. Intrinsic Functions .. - INTRINSIC MAX -* .. -* .. Executable Statements .. -* -* Test the input arguments -* - INFO = 0 - UPPER = LSAME( UPLO, 'U' ) - IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN - INFO = -1 - ELSE IF( N.LT.0 ) THEN - INFO = -2 - ELSE IF( LDQ.LT.MAX( 1, N ) ) THEN - INFO = -6 - END IF - IF( INFO.NE.0 ) THEN - CALL XERBLA( 'DOPGTR', -INFO ) - RETURN - END IF -* -* Quick return if possible -* - IF( N.EQ.0 ) - $ RETURN -* - IF( UPPER ) THEN -* -* Q was determined by a call to DSPTRD with UPLO = 'U' -* -* Unpack the vectors which define the elementary reflectors and -* set the last row and column of Q equal to those of the unit -* matrix -* - IJ = 2 - DO 20 J = 1, N - 1 - DO 10 I = 1, J - 1 - Q( I, J ) = AP( IJ ) - IJ = IJ + 1 - 10 CONTINUE - IJ = IJ + 2 - Q( N, J ) = ZERO - 20 CONTINUE - DO 30 I = 1, N - 1 - Q( I, N ) = ZERO - 30 CONTINUE - Q( N, N ) = ONE -* -* Generate Q(1:n-1,1:n-1) -* - CALL DORG2L( N-1, N-1, N-1, Q, LDQ, TAU, WORK, IINFO ) -* - ELSE -* -* Q was determined by a call to DSPTRD with UPLO = 'L'. -* -* Unpack the vectors which define the elementary reflectors and -* set the first row and column of Q equal to those of the unit -* matrix -* - Q( 1, 1 ) = ONE - DO 40 I = 2, N - Q( I, 1 ) = ZERO - 40 CONTINUE - IJ = 3 - DO 60 J = 2, N - Q( 1, J ) = ZERO - DO 50 I = J + 1, N - Q( I, J ) = AP( IJ ) - IJ = IJ + 1 - 50 CONTINUE - IJ = IJ + 2 - 60 CONTINUE - IF( N.GT.1 ) THEN -* -* Generate Q(2:n,2:n) -* - CALL DORG2R( N-1, N-1, N-1, Q( 2, 2 ), LDQ, TAU, WORK, - $ IINFO ) - END IF - END IF - RETURN -* -* End of DOPGTR -* - END diff --git a/src/LAPACK/dopmtr.f b/src/LAPACK/dopmtr.f deleted file mode 100644 index b926594..0000000 --- a/src/LAPACK/dopmtr.f +++ /dev/null @@ -1,257 +0,0 @@ - SUBROUTINE DOPMTR( SIDE, UPLO, TRANS, M, N, AP, TAU, C, LDC, WORK, - $ INFO ) -* -* -- LAPACK routine (version 3.1) -- -* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. -* November 2006 -* -* .. Scalar Arguments .. - CHARACTER SIDE, TRANS, UPLO - INTEGER INFO, LDC, M, N -* .. -* .. Array Arguments .. - DOUBLE PRECISION AP( * ), C( LDC, * ), TAU( * ), WORK( * ) -* .. -* -* Purpose -* ======= -* -* DOPMTR overwrites the general real M-by-N matrix C with -* -* SIDE = 'L' SIDE = 'R' -* TRANS = 'N': Q * C C * Q -* TRANS = 'T': Q**T * C C * Q**T -* -* where Q is a real orthogonal matrix of order nq, with nq = m if -* SIDE = 'L' and nq = n if SIDE = 'R'. Q is defined as the product of -* nq-1 elementary reflectors, as returned by DSPTRD using packed -* storage: -* -* if UPLO = 'U', Q = H(nq-1) . . . H(2) H(1); -* -* if UPLO = 'L', Q = H(1) H(2) . . . H(nq-1). -* -* Arguments -* ========= -* -* SIDE (input) CHARACTER*1 -* = 'L': apply Q or Q**T from the Left; -* = 'R': apply Q or Q**T from the Right. -* -* UPLO (input) CHARACTER*1 -* = 'U': Upper triangular packed storage used in previous -* call to DSPTRD; -* = 'L': Lower triangular packed storage used in previous -* call to DSPTRD. -* -* TRANS (input) CHARACTER*1 -* = 'N': No transpose, apply Q; -* = 'T': Transpose, apply Q**T. -* -* M (input) INTEGER -* The number of rows of the matrix C. M >= 0. -* -* N (input) INTEGER -* The number of columns of the matrix C. N >= 0. -* -* AP (input) DOUBLE PRECISION array, dimension -* (M*(M+1)/2) if SIDE = 'L' -* (N*(N+1)/2) if SIDE = 'R' -* The vectors which define the elementary reflectors, as -* returned by DSPTRD. AP is modified by the routine but -* restored on exit. -* -* TAU (input) DOUBLE PRECISION array, dimension (M-1) if SIDE = 'L' -* or (N-1) if SIDE = 'R' -* TAU(i) must contain the scalar factor of the elementary -* reflector H(i), as returned by DSPTRD. -* -* C (input/output) DOUBLE PRECISION array, dimension (LDC,N) -* On entry, the M-by-N matrix C. -* On exit, C is overwritten by Q*C or Q**T*C or C*Q**T or C*Q. -* -* LDC (input) INTEGER -* The leading dimension of the array C. LDC >= max(1,M). -* -* WORK (workspace) DOUBLE PRECISION array, dimension -* (N) if SIDE = 'L' -* (M) if SIDE = 'R' -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -i, the i-th argument had an illegal value -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE - PARAMETER ( ONE = 1.0D+0 ) -* .. -* .. Local Scalars .. - LOGICAL FORWRD, LEFT, NOTRAN, UPPER - INTEGER I, I1, I2, I3, IC, II, JC, MI, NI, NQ - DOUBLE PRECISION AII -* .. -* .. External Functions .. - LOGICAL LSAME - EXTERNAL LSAME -* .. -* .. External Subroutines .. - EXTERNAL DLARF, XERBLA -* .. -* .. Intrinsic Functions .. - INTRINSIC MAX -* .. -* .. Executable Statements .. -* -* Test the input arguments -* - INFO = 0 - LEFT = LSAME( SIDE, 'L' ) - NOTRAN = LSAME( TRANS, 'N' ) - UPPER = LSAME( UPLO, 'U' ) -* -* NQ is the order of Q -* - IF( LEFT ) THEN - NQ = M - ELSE - NQ = N - END IF - IF( .NOT.LEFT .AND. .NOT.LSAME( SIDE, 'R' ) ) THEN - INFO = -1 - ELSE IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN - INFO = -2 - ELSE IF( .NOT.NOTRAN .AND. .NOT.LSAME( TRANS, 'T' ) ) THEN - INFO = -3 - ELSE IF( M.LT.0 ) THEN - INFO = -4 - ELSE IF( N.LT.0 ) THEN - INFO = -5 - ELSE IF( LDC.LT.MAX( 1, M ) ) THEN - INFO = -9 - END IF - IF( INFO.NE.0 ) THEN - CALL XERBLA( 'DOPMTR', -INFO ) - RETURN - END IF -* -* Quick return if possible -* - IF( M.EQ.0 .OR. N.EQ.0 ) - $ RETURN -* - IF( UPPER ) THEN -* -* Q was determined by a call to DSPTRD with UPLO = 'U' -* - FORWRD = ( LEFT .AND. NOTRAN ) .OR. - $ ( .NOT.LEFT .AND. .NOT.NOTRAN ) -* - IF( FORWRD ) THEN - I1 = 1 - I2 = NQ - 1 - I3 = 1 - II = 2 - ELSE - I1 = NQ - 1 - I2 = 1 - I3 = -1 - II = NQ*( NQ+1 ) / 2 - 1 - END IF -* - IF( LEFT ) THEN - NI = N - ELSE - MI = M - END IF -* - DO 10 I = I1, I2, I3 - IF( LEFT ) THEN -* -* H(i) is applied to C(1:i,1:n) -* - MI = I - ELSE -* -* H(i) is applied to C(1:m,1:i) -* - NI = I - END IF -* -* Apply H(i) -* - AII = AP( II ) - AP( II ) = ONE - CALL DLARF( SIDE, MI, NI, AP( II-I+1 ), 1, TAU( I ), C, LDC, - $ WORK ) - AP( II ) = AII -* - IF( FORWRD ) THEN - II = II + I + 2 - ELSE - II = II - I - 1 - END IF - 10 CONTINUE - ELSE -* -* Q was determined by a call to DSPTRD with UPLO = 'L'. -* - FORWRD = ( LEFT .AND. .NOT.NOTRAN ) .OR. - $ ( .NOT.LEFT .AND. NOTRAN ) -* - IF( FORWRD ) THEN - I1 = 1 - I2 = NQ - 1 - I3 = 1 - II = 2 - ELSE - I1 = NQ - 1 - I2 = 1 - I3 = -1 - II = NQ*( NQ+1 ) / 2 - 1 - END IF -* - IF( LEFT ) THEN - NI = N - JC = 1 - ELSE - MI = M - IC = 1 - END IF -* - DO 20 I = I1, I2, I3 - AII = AP( II ) - AP( II ) = ONE - IF( LEFT ) THEN -* -* H(i) is applied to C(i+1:m,1:n) -* - MI = M - I - IC = I + 1 - ELSE -* -* H(i) is applied to C(1:m,i+1:n) -* - NI = N - I - JC = I + 1 - END IF -* -* Apply H(i) -* - CALL DLARF( SIDE, MI, NI, AP( II ), 1, TAU( I ), - $ C( IC, JC ), LDC, WORK ) - AP( II ) = AII -* - IF( FORWRD ) THEN - II = II + NQ - I + 1 - ELSE - II = II - NQ + I - 2 - END IF - 20 CONTINUE - END IF - RETURN -* -* End of DOPMTR -* - END diff --git a/src/LAPACK/dpptrf.f b/src/LAPACK/dpptrf.f deleted file mode 100644 index a5e2a59..0000000 --- a/src/LAPACK/dpptrf.f +++ /dev/null @@ -1,177 +0,0 @@ - SUBROUTINE DPPTRF( UPLO, N, AP, INFO ) -* -* -- LAPACK routine (version 3.1) -- -* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. -* November 2006 -* -* .. Scalar Arguments .. - CHARACTER UPLO - INTEGER INFO, N -* .. -* .. Array Arguments .. - DOUBLE PRECISION AP( * ) -* .. -* -* Purpose -* ======= -* -* DPPTRF computes the Cholesky factorization of a real symmetric -* positive definite matrix A stored in packed format. -* -* The factorization has the form -* A = U**T * U, if UPLO = 'U', or -* A = L * L**T, if UPLO = 'L', -* where U is an upper triangular matrix and L is lower triangular. -* -* Arguments -* ========= -* -* UPLO (input) CHARACTER*1 -* = 'U': Upper triangle of A is stored; -* = 'L': Lower triangle of A is stored. -* -* N (input) INTEGER -* The order of the matrix A. N >= 0. -* -* AP (input/output) DOUBLE PRECISION array, dimension (N*(N+1)/2) -* On entry, the upper or lower triangle of the symmetric matrix -* A, packed columnwise in a linear array. The j-th column of A -* is stored in the array AP as follows: -* if UPLO = 'U', AP(i + (j-1)*j/2) = A(i,j) for 1<=i<=j; -* if UPLO = 'L', AP(i + (j-1)*(2n-j)/2) = A(i,j) for j<=i<=n. -* See below for further details. -* -* On exit, if INFO = 0, the triangular factor U or L from the -* Cholesky factorization A = U**T*U or A = L*L**T, in the same -* storage format as A. -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -i, the i-th argument had an illegal value -* > 0: if INFO = i, the leading minor of order i is not -* positive definite, and the factorization could not be -* completed. -* -* Further Details -* ======= ======= -* -* The packed storage scheme is illustrated by the following example -* when N = 4, UPLO = 'U': -* -* Two-dimensional storage of the symmetric matrix A: -* -* a11 a12 a13 a14 -* a22 a23 a24 -* a33 a34 (aij = aji) -* a44 -* -* Packed storage of the upper triangle of A: -* -* AP = [ a11, a12, a22, a13, a23, a33, a14, a24, a34, a44 ] -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE, ZERO - PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) -* .. -* .. Local Scalars .. - LOGICAL UPPER - INTEGER J, JC, JJ - DOUBLE PRECISION AJJ -* .. -* .. External Functions .. - LOGICAL LSAME - DOUBLE PRECISION DDOT - EXTERNAL LSAME, DDOT -* .. -* .. External Subroutines .. - EXTERNAL DSCAL, DSPR, DTPSV, XERBLA -* .. -* .. Intrinsic Functions .. - INTRINSIC SQRT -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - INFO = 0 - UPPER = LSAME( UPLO, 'U' ) - IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN - INFO = -1 - ELSE IF( N.LT.0 ) THEN - INFO = -2 - END IF - IF( INFO.NE.0 ) THEN - CALL XERBLA( 'DPPTRF', -INFO ) - RETURN - END IF -* -* Quick return if possible -* - IF( N.EQ.0 ) - $ RETURN -* - IF( UPPER ) THEN -* -* Compute the Cholesky factorization A = U'*U. -* - JJ = 0 - DO 10 J = 1, N - JC = JJ + 1 - JJ = JJ + J -* -* Compute elements 1:J-1 of column J. -* - IF( J.GT.1 ) - $ CALL DTPSV( 'Upper', 'Transpose', 'Non-unit', J-1, AP, - $ AP( JC ), 1 ) -* -* Compute U(J,J) and test for non-positive-definiteness. -* - AJJ = AP( JJ ) - DDOT( J-1, AP( JC ), 1, AP( JC ), 1 ) - IF( AJJ.LE.ZERO ) THEN - AP( JJ ) = AJJ - GO TO 30 - END IF - AP( JJ ) = SQRT( AJJ ) - 10 CONTINUE - ELSE -* -* Compute the Cholesky factorization A = L*L'. -* - JJ = 1 - DO 20 J = 1, N -* -* Compute L(J,J) and test for non-positive-definiteness. -* - AJJ = AP( JJ ) - IF( AJJ.LE.ZERO ) THEN - AP( JJ ) = AJJ - GO TO 30 - END IF - AJJ = SQRT( AJJ ) - AP( JJ ) = AJJ -* -* Compute elements J+1:N of column J and update the trailing -* submatrix. -* - IF( J.LT.N ) THEN - CALL DSCAL( N-J, ONE / AJJ, AP( JJ+1 ), 1 ) - CALL DSPR( 'Lower', N-J, -ONE, AP( JJ+1 ), 1, - $ AP( JJ+N-J+1 ) ) - JJ = JJ + N - J + 1 - END IF - 20 CONTINUE - END IF - GO TO 40 -* - 30 CONTINUE - INFO = J -* - 40 CONTINUE - RETURN -* -* End of DPPTRF -* - END diff --git a/src/LAPACK/dspevx.f b/src/LAPACK/dspevx.f deleted file mode 100644 index 6861169..0000000 --- a/src/LAPACK/dspevx.f +++ /dev/null @@ -1,381 +0,0 @@ - SUBROUTINE DSPEVX( JOBZ, RANGE, UPLO, N, AP, VL, VU, IL, IU, - $ ABSTOL, M, W, Z, LDZ, WORK, IWORK, IFAIL, - $ INFO ) -* -* -- LAPACK driver routine (version 3.1) -- -* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. -* November 2006 -* -* .. Scalar Arguments .. - CHARACTER JOBZ, RANGE, UPLO - INTEGER IL, INFO, IU, LDZ, M, N - DOUBLE PRECISION ABSTOL, VL, VU -* .. -* .. Array Arguments .. - INTEGER IFAIL( * ), IWORK( * ) - DOUBLE PRECISION AP( * ), W( * ), WORK( * ), Z( LDZ, * ) -* .. -* -* Purpose -* ======= -* -* DSPEVX computes selected eigenvalues and, optionally, eigenvectors -* of a real symmetric matrix A in packed storage. Eigenvalues/vectors -* can be selected by specifying either a range of values or a range of -* indices for the desired eigenvalues. -* -* Arguments -* ========= -* -* JOBZ (input) CHARACTER*1 -* = 'N': Compute eigenvalues only; -* = 'V': Compute eigenvalues and eigenvectors. -* -* RANGE (input) CHARACTER*1 -* = 'A': all eigenvalues will be found; -* = 'V': all eigenvalues in the half-open interval (VL,VU] -* will be found; -* = 'I': the IL-th through IU-th eigenvalues will be found. -* -* UPLO (input) CHARACTER*1 -* = 'U': Upper triangle of A is stored; -* = 'L': Lower triangle of A is stored. -* -* N (input) INTEGER -* The order of the matrix A. N >= 0. -* -* AP (input/output) DOUBLE PRECISION array, dimension (N*(N+1)/2) -* On entry, the upper or lower triangle of the symmetric matrix -* A, packed columnwise in a linear array. The j-th column of A -* is stored in the array AP as follows: -* if UPLO = 'U', AP(i + (j-1)*j/2) = A(i,j) for 1<=i<=j; -* if UPLO = 'L', AP(i + (j-1)*(2*n-j)/2) = A(i,j) for j<=i<=n. -* -* On exit, AP is overwritten by values generated during the -* reduction to tridiagonal form. If UPLO = 'U', the diagonal -* and first superdiagonal of the tridiagonal matrix T overwrite -* the corresponding elements of A, and if UPLO = 'L', the -* diagonal and first subdiagonal of T overwrite the -* corresponding elements of A. -* -* VL (input) DOUBLE PRECISION -* VU (input) DOUBLE PRECISION -* If RANGE='V', the lower and upper bounds of the interval to -* be searched for eigenvalues. VL < VU. -* Not referenced if RANGE = 'A' or 'I'. -* -* IL (input) INTEGER -* IU (input) INTEGER -* If RANGE='I', the indices (in ascending order) of the -* smallest and largest eigenvalues to be returned. -* 1 <= IL <= IU <= N, if N > 0; IL = 1 and IU = 0 if N = 0. -* Not referenced if RANGE = 'A' or 'V'. -* -* ABSTOL (input) DOUBLE PRECISION -* The absolute error tolerance for the eigenvalues. -* An approximate eigenvalue is accepted as converged -* when it is determined to lie in an interval [a,b] -* of width less than or equal to -* -* ABSTOL + EPS * max( |a|,|b| ) , -* -* where EPS is the machine precision. If ABSTOL is less than -* or equal to zero, then EPS*|T| will be used in its place, -* where |T| is the 1-norm of the tridiagonal matrix obtained -* by reducing AP to tridiagonal form. -* -* Eigenvalues will be computed most accurately when ABSTOL is -* set to twice the underflow threshold 2*DLAMCH('S'), not zero. -* If this routine returns with INFO>0, indicating that some -* eigenvectors did not converge, try setting ABSTOL to -* 2*DLAMCH('S'). -* -* See "Computing Small Singular Values of Bidiagonal Matrices -* with Guaranteed High Relative Accuracy," by Demmel and -* Kahan, LAPACK Working Note #3. -* -* M (output) INTEGER -* The total number of eigenvalues found. 0 <= M <= N. -* If RANGE = 'A', M = N, and if RANGE = 'I', M = IU-IL+1. -* -* W (output) DOUBLE PRECISION array, dimension (N) -* If INFO = 0, the selected eigenvalues in ascending order. -* -* Z (output) DOUBLE PRECISION array, dimension (LDZ, max(1,M)) -* If JOBZ = 'V', then if INFO = 0, the first M columns of Z -* contain the orthonormal eigenvectors of the matrix A -* corresponding to the selected eigenvalues, with the i-th -* column of Z holding the eigenvector associated with W(i). -* If an eigenvector fails to converge, then that column of Z -* contains the latest approximation to the eigenvector, and the -* index of the eigenvector is returned in IFAIL. -* If JOBZ = 'N', then Z is not referenced. -* Note: the user must ensure that at least max(1,M) columns are -* supplied in the array Z; if RANGE = 'V', the exact value of M -* is not known in advance and an upper bound must be used. -* -* LDZ (input) INTEGER -* The leading dimension of the array Z. LDZ >= 1, and if -* JOBZ = 'V', LDZ >= max(1,N). -* -* WORK (workspace) DOUBLE PRECISION array, dimension (8*N) -* -* IWORK (workspace) INTEGER array, dimension (5*N) -* -* IFAIL (output) INTEGER array, dimension (N) -* If JOBZ = 'V', then if INFO = 0, the first M elements of -* IFAIL are zero. If INFO > 0, then IFAIL contains the -* indices of the eigenvectors that failed to converge. -* If JOBZ = 'N', then IFAIL is not referenced. -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -i, the i-th argument had an illegal value -* > 0: if INFO = i, then i eigenvectors failed to converge. -* Their indices are stored in array IFAIL. -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ZERO, ONE - PARAMETER ( ZERO = 0.0D0, ONE = 1.0D0 ) -* .. -* .. Local Scalars .. - LOGICAL ALLEIG, INDEIG, TEST, VALEIG, WANTZ - CHARACTER ORDER - INTEGER I, IINFO, IMAX, INDD, INDE, INDEE, INDIBL, - $ INDISP, INDIWO, INDTAU, INDWRK, ISCALE, ITMP1, - $ J, JJ, NSPLIT - DOUBLE PRECISION ABSTLL, ANRM, BIGNUM, EPS, RMAX, RMIN, SAFMIN, - $ SIGMA, SMLNUM, TMP1, VLL, VUU -* .. -* .. External Functions .. - LOGICAL LSAME - DOUBLE PRECISION DLAMCH, DLANSP - EXTERNAL LSAME, DLAMCH, DLANSP -* .. -* .. External Subroutines .. - EXTERNAL DCOPY, DOPGTR, DOPMTR, DSCAL, DSPTRD, DSTEBZ, - $ DSTEIN, DSTEQR, DSTERF, DSWAP, XERBLA -* .. -* .. Intrinsic Functions .. - INTRINSIC MAX, MIN, SQRT -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - WANTZ = LSAME( JOBZ, 'V' ) - ALLEIG = LSAME( RANGE, 'A' ) - VALEIG = LSAME( RANGE, 'V' ) - INDEIG = LSAME( RANGE, 'I' ) -* - INFO = 0 - IF( .NOT.( WANTZ .OR. LSAME( JOBZ, 'N' ) ) ) THEN - INFO = -1 - ELSE IF( .NOT.( ALLEIG .OR. VALEIG .OR. INDEIG ) ) THEN - INFO = -2 - ELSE IF( .NOT.( LSAME( UPLO, 'L' ) .OR. LSAME( UPLO, 'U' ) ) ) - $ THEN - INFO = -3 - ELSE IF( N.LT.0 ) THEN - INFO = -4 - ELSE - IF( VALEIG ) THEN - IF( N.GT.0 .AND. VU.LE.VL ) - $ INFO = -7 - ELSE IF( INDEIG ) THEN - IF( IL.LT.1 .OR. IL.GT.MAX( 1, N ) ) THEN - INFO = -8 - ELSE IF( IU.LT.MIN( N, IL ) .OR. IU.GT.N ) THEN - INFO = -9 - END IF - END IF - END IF - IF( INFO.EQ.0 ) THEN - IF( LDZ.LT.1 .OR. ( WANTZ .AND. LDZ.LT.N ) ) - $ INFO = -14 - END IF -* - IF( INFO.NE.0 ) THEN - CALL XERBLA( 'DSPEVX', -INFO ) - RETURN - END IF -* -* Quick return if possible -* - M = 0 - IF( N.EQ.0 ) - $ RETURN -* - IF( N.EQ.1 ) THEN - IF( ALLEIG .OR. INDEIG ) THEN - M = 1 - W( 1 ) = AP( 1 ) - ELSE - IF( VL.LT.AP( 1 ) .AND. VU.GE.AP( 1 ) ) THEN - M = 1 - W( 1 ) = AP( 1 ) - END IF - END IF - IF( WANTZ ) - $ Z( 1, 1 ) = ONE - RETURN - END IF -* -* Get machine constants. -* - SAFMIN = DLAMCH( 'Safe minimum' ) - EPS = DLAMCH( 'Precision' ) - SMLNUM = SAFMIN / EPS - BIGNUM = ONE / SMLNUM - RMIN = SQRT( SMLNUM ) - RMAX = MIN( SQRT( BIGNUM ), ONE / SQRT( SQRT( SAFMIN ) ) ) -* -* Scale matrix to allowable range, if necessary. -* - ISCALE = 0 - ABSTLL = ABSTOL - IF( VALEIG ) THEN - VLL = VL - VUU = VU - ELSE - VLL = ZERO - VUU = ZERO - END IF - ANRM = DLANSP( 'M', UPLO, N, AP, WORK ) - IF( ANRM.GT.ZERO .AND. ANRM.LT.RMIN ) THEN - ISCALE = 1 - SIGMA = RMIN / ANRM - ELSE IF( ANRM.GT.RMAX ) THEN - ISCALE = 1 - SIGMA = RMAX / ANRM - END IF - IF( ISCALE.EQ.1 ) THEN - CALL DSCAL( ( N*( N+1 ) ) / 2, SIGMA, AP, 1 ) - IF( ABSTOL.GT.0 ) - $ ABSTLL = ABSTOL*SIGMA - IF( VALEIG ) THEN - VLL = VL*SIGMA - VUU = VU*SIGMA - END IF - END IF -* -* Call DSPTRD to reduce symmetric packed matrix to tridiagonal form. -* - INDTAU = 1 - INDE = INDTAU + N - INDD = INDE + N - INDWRK = INDD + N - CALL DSPTRD( UPLO, N, AP, WORK( INDD ), WORK( INDE ), - $ WORK( INDTAU ), IINFO ) -* -* If all eigenvalues are desired and ABSTOL is less than or equal -* to zero, then call DSTERF or DOPGTR and SSTEQR. If this fails -* for some eigenvalue, then try DSTEBZ. -* - TEST = .FALSE. - IF (INDEIG) THEN - IF (IL.EQ.1 .AND. IU.EQ.N) THEN - TEST = .TRUE. - END IF - END IF - IF ((ALLEIG .OR. TEST) .AND. (ABSTOL.LE.ZERO)) THEN - CALL DCOPY( N, WORK( INDD ), 1, W, 1 ) - INDEE = INDWRK + 2*N - IF( .NOT.WANTZ ) THEN - CALL DCOPY( N-1, WORK( INDE ), 1, WORK( INDEE ), 1 ) - CALL DSTERF( N, W, WORK( INDEE ), INFO ) - ELSE - CALL DOPGTR( UPLO, N, AP, WORK( INDTAU ), Z, LDZ, - $ WORK( INDWRK ), IINFO ) - CALL DCOPY( N-1, WORK( INDE ), 1, WORK( INDEE ), 1 ) - CALL DSTEQR( JOBZ, N, W, WORK( INDEE ), Z, LDZ, - $ WORK( INDWRK ), INFO ) - IF( INFO.EQ.0 ) THEN - DO 10 I = 1, N - IFAIL( I ) = 0 - 10 CONTINUE - END IF - END IF - IF( INFO.EQ.0 ) THEN - M = N - GO TO 20 - END IF - INFO = 0 - END IF -* -* Otherwise, call DSTEBZ and, if eigenvectors are desired, SSTEIN. -* - IF( WANTZ ) THEN - ORDER = 'B' - ELSE - ORDER = 'E' - END IF - INDIBL = 1 - INDISP = INDIBL + N - INDIWO = INDISP + N - CALL DSTEBZ( RANGE, ORDER, N, VLL, VUU, IL, IU, ABSTLL, - $ WORK( INDD ), WORK( INDE ), M, NSPLIT, W, - $ IWORK( INDIBL ), IWORK( INDISP ), WORK( INDWRK ), - $ IWORK( INDIWO ), INFO ) -* - IF( WANTZ ) THEN - CALL DSTEIN( N, WORK( INDD ), WORK( INDE ), M, W, - $ IWORK( INDIBL ), IWORK( INDISP ), Z, LDZ, - $ WORK( INDWRK ), IWORK( INDIWO ), IFAIL, INFO ) -* -* Apply orthogonal matrix used in reduction to tridiagonal -* form to eigenvectors returned by DSTEIN. -* - CALL DOPMTR( 'L', UPLO, 'N', N, M, AP, WORK( INDTAU ), Z, LDZ, - $ WORK( INDWRK ), INFO ) - END IF -* -* If matrix was scaled, then rescale eigenvalues appropriately. -* - 20 CONTINUE - IF( ISCALE.EQ.1 ) THEN - IF( INFO.EQ.0 ) THEN - IMAX = M - ELSE - IMAX = INFO - 1 - END IF - CALL DSCAL( IMAX, ONE / SIGMA, W, 1 ) - END IF -* -* If eigenvalues are not in order, then sort them, along with -* eigenvectors. -* - IF( WANTZ ) THEN - DO 40 J = 1, M - 1 - I = 0 - TMP1 = W( J ) - DO 30 JJ = J + 1, M - IF( W( JJ ).LT.TMP1 ) THEN - I = JJ - TMP1 = W( JJ ) - END IF - 30 CONTINUE -* - IF( I.NE.0 ) THEN - ITMP1 = IWORK( INDIBL+I-1 ) - W( I ) = W( J ) - IWORK( INDIBL+I-1 ) = IWORK( INDIBL+J-1 ) - W( J ) = TMP1 - IWORK( INDIBL+J-1 ) = ITMP1 - CALL DSWAP( N, Z( 1, I ), 1, Z( 1, J ), 1 ) - IF( INFO.NE.0 ) THEN - ITMP1 = IFAIL( I ) - IFAIL( I ) = IFAIL( J ) - IFAIL( J ) = ITMP1 - END IF - END IF - 40 CONTINUE - END IF -* - RETURN -* -* End of DSPEVX -* - END diff --git a/src/LAPACK/dspgst.f b/src/LAPACK/dspgst.f deleted file mode 100644 index 8e121a9..0000000 --- a/src/LAPACK/dspgst.f +++ /dev/null @@ -1,208 +0,0 @@ - SUBROUTINE DSPGST( ITYPE, UPLO, N, AP, BP, INFO ) -* -* -- LAPACK routine (version 3.1) -- -* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. -* November 2006 -* -* .. Scalar Arguments .. - CHARACTER UPLO - INTEGER INFO, ITYPE, N -* .. -* .. Array Arguments .. - DOUBLE PRECISION AP( * ), BP( * ) -* .. -* -* Purpose -* ======= -* -* DSPGST reduces a real symmetric-definite generalized eigenproblem -* to standard form, using packed storage. -* -* If ITYPE = 1, the problem is A*x = lambda*B*x, -* and A is overwritten by inv(U**T)*A*inv(U) or inv(L)*A*inv(L**T) -* -* If ITYPE = 2 or 3, the problem is A*B*x = lambda*x or -* B*A*x = lambda*x, and A is overwritten by U*A*U**T or L**T*A*L. -* -* B must have been previously factorized as U**T*U or L*L**T by DPPTRF. -* -* Arguments -* ========= -* -* ITYPE (input) INTEGER -* = 1: compute inv(U**T)*A*inv(U) or inv(L)*A*inv(L**T); -* = 2 or 3: compute U*A*U**T or L**T*A*L. -* -* UPLO (input) CHARACTER*1 -* = 'U': Upper triangle of A is stored and B is factored as -* U**T*U; -* = 'L': Lower triangle of A is stored and B is factored as -* L*L**T. -* -* N (input) INTEGER -* The order of the matrices A and B. N >= 0. -* -* AP (input/output) DOUBLE PRECISION array, dimension (N*(N+1)/2) -* On entry, the upper or lower triangle of the symmetric matrix -* A, packed columnwise in a linear array. The j-th column of A -* is stored in the array AP as follows: -* if UPLO = 'U', AP(i + (j-1)*j/2) = A(i,j) for 1<=i<=j; -* if UPLO = 'L', AP(i + (j-1)*(2n-j)/2) = A(i,j) for j<=i<=n. -* -* On exit, if INFO = 0, the transformed matrix, stored in the -* same format as A. -* -* BP (input) DOUBLE PRECISION array, dimension (N*(N+1)/2) -* The triangular factor from the Cholesky factorization of B, -* stored in the same format as A, as returned by DPPTRF. -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -i, the i-th argument had an illegal value -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE, HALF - PARAMETER ( ONE = 1.0D0, HALF = 0.5D0 ) -* .. -* .. Local Scalars .. - LOGICAL UPPER - INTEGER J, J1, J1J1, JJ, K, K1, K1K1, KK - DOUBLE PRECISION AJJ, AKK, BJJ, BKK, CT -* .. -* .. External Subroutines .. - EXTERNAL DAXPY, DSCAL, DSPMV, DSPR2, DTPMV, DTPSV, - $ XERBLA -* .. -* .. External Functions .. - LOGICAL LSAME - DOUBLE PRECISION DDOT - EXTERNAL LSAME, DDOT -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - INFO = 0 - UPPER = LSAME( UPLO, 'U' ) - IF( ITYPE.LT.1 .OR. ITYPE.GT.3 ) THEN - INFO = -1 - ELSE IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN - INFO = -2 - ELSE IF( N.LT.0 ) THEN - INFO = -3 - END IF - IF( INFO.NE.0 ) THEN - CALL XERBLA( 'DSPGST', -INFO ) - RETURN - END IF -* - IF( ITYPE.EQ.1 ) THEN - IF( UPPER ) THEN -* -* Compute inv(U')*A*inv(U) -* -* J1 and JJ are the indices of A(1,j) and A(j,j) -* - JJ = 0 - DO 10 J = 1, N - J1 = JJ + 1 - JJ = JJ + J -* -* Compute the j-th column of the upper triangle of A -* - BJJ = BP( JJ ) - CALL DTPSV( UPLO, 'Transpose', 'Nonunit', J, BP, - $ AP( J1 ), 1 ) - CALL DSPMV( UPLO, J-1, -ONE, AP, BP( J1 ), 1, ONE, - $ AP( J1 ), 1 ) - CALL DSCAL( J-1, ONE / BJJ, AP( J1 ), 1 ) - AP( JJ ) = ( AP( JJ )-DDOT( J-1, AP( J1 ), 1, BP( J1 ), - $ 1 ) ) / BJJ - 10 CONTINUE - ELSE -* -* Compute inv(L)*A*inv(L') -* -* KK and K1K1 are the indices of A(k,k) and A(k+1,k+1) -* - KK = 1 - DO 20 K = 1, N - K1K1 = KK + N - K + 1 -* -* Update the lower triangle of A(k:n,k:n) -* - AKK = AP( KK ) - BKK = BP( KK ) - AKK = AKK / BKK**2 - AP( KK ) = AKK - IF( K.LT.N ) THEN - CALL DSCAL( N-K, ONE / BKK, AP( KK+1 ), 1 ) - CT = -HALF*AKK - CALL DAXPY( N-K, CT, BP( KK+1 ), 1, AP( KK+1 ), 1 ) - CALL DSPR2( UPLO, N-K, -ONE, AP( KK+1 ), 1, - $ BP( KK+1 ), 1, AP( K1K1 ) ) - CALL DAXPY( N-K, CT, BP( KK+1 ), 1, AP( KK+1 ), 1 ) - CALL DTPSV( UPLO, 'No transpose', 'Non-unit', N-K, - $ BP( K1K1 ), AP( KK+1 ), 1 ) - END IF - KK = K1K1 - 20 CONTINUE - END IF - ELSE - IF( UPPER ) THEN -* -* Compute U*A*U' -* -* K1 and KK are the indices of A(1,k) and A(k,k) -* - KK = 0 - DO 30 K = 1, N - K1 = KK + 1 - KK = KK + K -* -* Update the upper triangle of A(1:k,1:k) -* - AKK = AP( KK ) - BKK = BP( KK ) - CALL DTPMV( UPLO, 'No transpose', 'Non-unit', K-1, BP, - $ AP( K1 ), 1 ) - CT = HALF*AKK - CALL DAXPY( K-1, CT, BP( K1 ), 1, AP( K1 ), 1 ) - CALL DSPR2( UPLO, K-1, ONE, AP( K1 ), 1, BP( K1 ), 1, - $ AP ) - CALL DAXPY( K-1, CT, BP( K1 ), 1, AP( K1 ), 1 ) - CALL DSCAL( K-1, BKK, AP( K1 ), 1 ) - AP( KK ) = AKK*BKK**2 - 30 CONTINUE - ELSE -* -* Compute L'*A*L -* -* JJ and J1J1 are the indices of A(j,j) and A(j+1,j+1) -* - JJ = 1 - DO 40 J = 1, N - J1J1 = JJ + N - J + 1 -* -* Compute the j-th column of the lower triangle of A -* - AJJ = AP( JJ ) - BJJ = BP( JJ ) - AP( JJ ) = AJJ*BJJ + DDOT( N-J, AP( JJ+1 ), 1, - $ BP( JJ+1 ), 1 ) - CALL DSCAL( N-J, BJJ, AP( JJ+1 ), 1 ) - CALL DSPMV( UPLO, N-J, ONE, AP( J1J1 ), BP( JJ+1 ), 1, - $ ONE, AP( JJ+1 ), 1 ) - CALL DTPMV( UPLO, 'Transpose', 'Non-unit', N-J+1, - $ BP( JJ ), AP( JJ ), 1 ) - JJ = J1J1 - 40 CONTINUE - END IF - END IF - RETURN -* -* End of DSPGST -* - END diff --git a/src/LAPACK/dspgvx.f b/src/LAPACK/dspgvx.f deleted file mode 100644 index de44ee9..0000000 --- a/src/LAPACK/dspgvx.f +++ /dev/null @@ -1,292 +0,0 @@ - SUBROUTINE DSPGVX( ITYPE, JOBZ, RANGE, UPLO, N, AP, BP, VL, VU, - $ IL, IU, ABSTOL, M, W, Z, LDZ, WORK, IWORK, - $ IFAIL, INFO ) -* -* -- LAPACK driver routine (version 3.1) -- -* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. -* November 2006 -* -* .. Scalar Arguments .. - CHARACTER JOBZ, RANGE, UPLO - INTEGER IL, INFO, ITYPE, IU, LDZ, M, N - DOUBLE PRECISION ABSTOL, VL, VU -* .. -* .. Array Arguments .. - INTEGER IFAIL( * ), IWORK( * ) - DOUBLE PRECISION AP( * ), BP( * ), W( * ), WORK( * ), - $ Z( LDZ, * ) -* .. -* -* Purpose -* ======= -* -* DSPGVX computes selected eigenvalues, and optionally, eigenvectors -* of a real generalized symmetric-definite eigenproblem, of the form -* A*x=(lambda)*B*x, A*Bx=(lambda)*x, or B*A*x=(lambda)*x. Here A -* and B are assumed to be symmetric, stored in packed storage, and B -* is also positive definite. Eigenvalues and eigenvectors can be -* selected by specifying either a range of values or a range of indices -* for the desired eigenvalues. -* -* Arguments -* ========= -* -* ITYPE (input) INTEGER -* Specifies the problem type to be solved: -* = 1: A*x = (lambda)*B*x -* = 2: A*B*x = (lambda)*x -* = 3: B*A*x = (lambda)*x -* -* JOBZ (input) CHARACTER*1 -* = 'N': Compute eigenvalues only; -* = 'V': Compute eigenvalues and eigenvectors. -* -* RANGE (input) CHARACTER*1 -* = 'A': all eigenvalues will be found. -* = 'V': all eigenvalues in the half-open interval (VL,VU] -* will be found. -* = 'I': the IL-th through IU-th eigenvalues will be found. -* -* UPLO (input) CHARACTER*1 -* = 'U': Upper triangle of A and B are stored; -* = 'L': Lower triangle of A and B are stored. -* -* N (input) INTEGER -* The order of the matrix pencil (A,B). N >= 0. -* -* AP (input/output) DOUBLE PRECISION array, dimension (N*(N+1)/2) -* On entry, the upper or lower triangle of the symmetric matrix -* A, packed columnwise in a linear array. The j-th column of A -* is stored in the array AP as follows: -* if UPLO = 'U', AP(i + (j-1)*j/2) = A(i,j) for 1<=i<=j; -* if UPLO = 'L', AP(i + (j-1)*(2*n-j)/2) = A(i,j) for j<=i<=n. -* -* On exit, the contents of AP are destroyed. -* -* BP (input/output) DOUBLE PRECISION array, dimension (N*(N+1)/2) -* On entry, the upper or lower triangle of the symmetric matrix -* B, packed columnwise in a linear array. The j-th column of B -* is stored in the array BP as follows: -* if UPLO = 'U', BP(i + (j-1)*j/2) = B(i,j) for 1<=i<=j; -* if UPLO = 'L', BP(i + (j-1)*(2*n-j)/2) = B(i,j) for j<=i<=n. -* -* On exit, the triangular factor U or L from the Cholesky -* factorization B = U**T*U or B = L*L**T, in the same storage -* format as B. -* -* VL (input) DOUBLE PRECISION -* VU (input) DOUBLE PRECISION -* If RANGE='V', the lower and upper bounds of the interval to -* be searched for eigenvalues. VL < VU. -* Not referenced if RANGE = 'A' or 'I'. -* -* IL (input) INTEGER -* IU (input) INTEGER -* If RANGE='I', the indices (in ascending order) of the -* smallest and largest eigenvalues to be returned. -* 1 <= IL <= IU <= N, if N > 0; IL = 1 and IU = 0 if N = 0. -* Not referenced if RANGE = 'A' or 'V'. -* -* ABSTOL (input) DOUBLE PRECISION -* The absolute error tolerance for the eigenvalues. -* An approximate eigenvalue is accepted as converged -* when it is determined to lie in an interval [a,b] -* of width less than or equal to -* -* ABSTOL + EPS * max( |a|,|b| ) , -* -* where EPS is the machine precision. If ABSTOL is less than -* or equal to zero, then EPS*|T| will be used in its place, -* where |T| is the 1-norm of the tridiagonal matrix obtained -* by reducing A to tridiagonal form. -* -* Eigenvalues will be computed most accurately when ABSTOL is -* set to twice the underflow threshold 2*DLAMCH('S'), not zero. -* If this routine returns with INFO>0, indicating that some -* eigenvectors did not converge, try setting ABSTOL to -* 2*DLAMCH('S'). -* -* M (output) INTEGER -* The total number of eigenvalues found. 0 <= M <= N. -* If RANGE = 'A', M = N, and if RANGE = 'I', M = IU-IL+1. -* -* W (output) DOUBLE PRECISION array, dimension (N) -* On normal exit, the first M elements contain the selected -* eigenvalues in ascending order. -* -* Z (output) DOUBLE PRECISION array, dimension (LDZ, max(1,M)) -* If JOBZ = 'N', then Z is not referenced. -* If JOBZ = 'V', then if INFO = 0, the first M columns of Z -* contain the orthonormal eigenvectors of the matrix A -* corresponding to the selected eigenvalues, with the i-th -* column of Z holding the eigenvector associated with W(i). -* The eigenvectors are normalized as follows: -* if ITYPE = 1 or 2, Z**T*B*Z = I; -* if ITYPE = 3, Z**T*inv(B)*Z = I. -* -* If an eigenvector fails to converge, then that column of Z -* contains the latest approximation to the eigenvector, and the -* index of the eigenvector is returned in IFAIL. -* Note: the user must ensure that at least max(1,M) columns are -* supplied in the array Z; if RANGE = 'V', the exact value of M -* is not known in advance and an upper bound must be used. -* -* LDZ (input) INTEGER -* The leading dimension of the array Z. LDZ >= 1, and if -* JOBZ = 'V', LDZ >= max(1,N). -* -* WORK (workspace) DOUBLE PRECISION array, dimension (8*N) -* -* IWORK (workspace) INTEGER array, dimension (5*N) -* -* IFAIL (output) INTEGER array, dimension (N) -* If JOBZ = 'V', then if INFO = 0, the first M elements of -* IFAIL are zero. If INFO > 0, then IFAIL contains the -* indices of the eigenvectors that failed to converge. -* If JOBZ = 'N', then IFAIL is not referenced. -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -i, the i-th argument had an illegal value -* > 0: DPPTRF or DSPEVX returned an error code: -* <= N: if INFO = i, DSPEVX failed to converge; -* i eigenvectors failed to converge. Their indices -* are stored in array IFAIL. -* > N: if INFO = N + i, for 1 <= i <= N, then the leading -* minor of order i of B is not positive definite. -* The factorization of B could not be completed and -* no eigenvalues or eigenvectors were computed. -* -* Further Details -* =============== -* -* Based on contributions by -* Mark Fahey, Department of Mathematics, Univ. of Kentucky, USA -* -* ===================================================================== -* -* .. Local Scalars .. - LOGICAL ALLEIG, INDEIG, UPPER, VALEIG, WANTZ - CHARACTER TRANS - INTEGER J -* .. -* .. External Functions .. - LOGICAL LSAME - EXTERNAL LSAME -* .. -* .. External Subroutines .. - EXTERNAL DPPTRF, DSPEVX, DSPGST, DTPMV, DTPSV, XERBLA -* .. -* .. Intrinsic Functions .. - INTRINSIC MIN -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - UPPER = LSAME( UPLO, 'U' ) - WANTZ = LSAME( JOBZ, 'V' ) - ALLEIG = LSAME( RANGE, 'A' ) - VALEIG = LSAME( RANGE, 'V' ) - INDEIG = LSAME( RANGE, 'I' ) -* - INFO = 0 - IF( ITYPE.LT.1 .OR. ITYPE.GT.3 ) THEN - INFO = -1 - ELSE IF( .NOT.( WANTZ .OR. LSAME( JOBZ, 'N' ) ) ) THEN - INFO = -2 - ELSE IF( .NOT.( ALLEIG .OR. VALEIG .OR. INDEIG ) ) THEN - INFO = -3 - ELSE IF( .NOT.( UPPER .OR. LSAME( UPLO, 'L' ) ) ) THEN - INFO = -4 - ELSE IF( N.LT.0 ) THEN - INFO = -5 - ELSE - IF( VALEIG ) THEN - IF( N.GT.0 .AND. VU.LE.VL ) THEN - INFO = -9 - END IF - ELSE IF( INDEIG ) THEN - IF( IL.LT.1 ) THEN - INFO = -10 - ELSE IF( IU.LT.MIN( N, IL ) .OR. IU.GT.N ) THEN - INFO = -11 - END IF - END IF - END IF - IF( INFO.EQ.0 ) THEN - IF( LDZ.LT.1 .OR. ( WANTZ .AND. LDZ.LT.N ) ) THEN - INFO = -16 - END IF - END IF -* - IF( INFO.NE.0 ) THEN - CALL XERBLA( 'DSPGVX', -INFO ) - RETURN - END IF -* -* Quick return if possible -* - M = 0 - IF( N.EQ.0 ) - $ RETURN -* -* Form a Cholesky factorization of B. -* - CALL DPPTRF( UPLO, N, BP, INFO ) - IF( INFO.NE.0 ) THEN - INFO = N + INFO - RETURN - END IF -* -* Transform problem to standard eigenvalue problem and solve. -* - CALL DSPGST( ITYPE, UPLO, N, AP, BP, INFO ) - CALL DSPEVX( JOBZ, RANGE, UPLO, N, AP, VL, VU, IL, IU, ABSTOL, M, - $ W, Z, LDZ, WORK, IWORK, IFAIL, INFO ) -* - IF( WANTZ ) THEN -* -* Backtransform eigenvectors to the original problem. -* - IF( INFO.GT.0 ) - $ M = INFO - 1 - IF( ITYPE.EQ.1 .OR. ITYPE.EQ.2 ) THEN -* -* For A*x=(lambda)*B*x and A*B*x=(lambda)*x; -* backtransform eigenvectors: x = inv(L)'*y or inv(U)*y -* - IF( UPPER ) THEN - TRANS = 'N' - ELSE - TRANS = 'T' - END IF -* - DO 10 J = 1, M - CALL DTPSV( UPLO, TRANS, 'Non-unit', N, BP, Z( 1, J ), - $ 1 ) - 10 CONTINUE -* - ELSE IF( ITYPE.EQ.3 ) THEN -* -* For B*A*x=(lambda)*x; -* backtransform eigenvectors: x = L*y or U'*y -* - IF( UPPER ) THEN - TRANS = 'T' - ELSE - TRANS = 'N' - END IF -* - DO 20 J = 1, M - CALL DTPMV( UPLO, TRANS, 'Non-unit', N, BP, Z( 1, J ), - $ 1 ) - 20 CONTINUE - END IF - END IF -* - RETURN -* -* End of DSPGVX -* - END diff --git a/src/LAPACK/dsptrd.f b/src/LAPACK/dsptrd.f deleted file mode 100644 index 6d3390e..0000000 --- a/src/LAPACK/dsptrd.f +++ /dev/null @@ -1,228 +0,0 @@ - SUBROUTINE DSPTRD( UPLO, N, AP, D, E, TAU, INFO ) -* -* -- LAPACK routine (version 3.1) -- -* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. -* November 2006 -* -* .. Scalar Arguments .. - CHARACTER UPLO - INTEGER INFO, N -* .. -* .. Array Arguments .. - DOUBLE PRECISION AP( * ), D( * ), E( * ), TAU( * ) -* .. -* -* Purpose -* ======= -* -* DSPTRD reduces a real symmetric matrix A stored in packed form to -* symmetric tridiagonal form T by an orthogonal similarity -* transformation: Q**T * A * Q = T. -* -* Arguments -* ========= -* -* UPLO (input) CHARACTER*1 -* = 'U': Upper triangle of A is stored; -* = 'L': Lower triangle of A is stored. -* -* N (input) INTEGER -* The order of the matrix A. N >= 0. -* -* AP (input/output) DOUBLE PRECISION array, dimension (N*(N+1)/2) -* On entry, the upper or lower triangle of the symmetric matrix -* A, packed columnwise in a linear array. The j-th column of A -* is stored in the array AP as follows: -* if UPLO = 'U', AP(i + (j-1)*j/2) = A(i,j) for 1<=i<=j; -* if UPLO = 'L', AP(i + (j-1)*(2*n-j)/2) = A(i,j) for j<=i<=n. -* On exit, if UPLO = 'U', the diagonal and first superdiagonal -* of A are overwritten by the corresponding elements of the -* tridiagonal matrix T, and the elements above the first -* superdiagonal, with the array TAU, represent the orthogonal -* matrix Q as a product of elementary reflectors; if UPLO -* = 'L', the diagonal and first subdiagonal of A are over- -* written by the corresponding elements of the tridiagonal -* matrix T, and the elements below the first subdiagonal, with -* the array TAU, represent the orthogonal matrix Q as a product -* of elementary reflectors. See Further Details. -* -* D (output) DOUBLE PRECISION array, dimension (N) -* The diagonal elements of the tridiagonal matrix T: -* D(i) = A(i,i). -* -* E (output) DOUBLE PRECISION array, dimension (N-1) -* The off-diagonal elements of the tridiagonal matrix T: -* E(i) = A(i,i+1) if UPLO = 'U', E(i) = A(i+1,i) if UPLO = 'L'. -* -* TAU (output) DOUBLE PRECISION array, dimension (N-1) -* The scalar factors of the elementary reflectors (see Further -* Details). -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -i, the i-th argument had an illegal value -* -* Further Details -* =============== -* -* If UPLO = 'U', the matrix Q is represented as a product of elementary -* reflectors -* -* Q = H(n-1) . . . H(2) H(1). -* -* Each H(i) has the form -* -* H(i) = I - tau * v * v' -* -* where tau is a real scalar, and v is a real vector with -* v(i+1:n) = 0 and v(i) = 1; v(1:i-1) is stored on exit in AP, -* overwriting A(1:i-1,i+1), and tau is stored in TAU(i). -* -* If UPLO = 'L', the matrix Q is represented as a product of elementary -* reflectors -* -* Q = H(1) H(2) . . . H(n-1). -* -* Each H(i) has the form -* -* H(i) = I - tau * v * v' -* -* where tau is a real scalar, and v is a real vector with -* v(1:i) = 0 and v(i+1) = 1; v(i+2:n) is stored on exit in AP, -* overwriting A(i+2:n,i), and tau is stored in TAU(i). -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE, ZERO, HALF - PARAMETER ( ONE = 1.0D0, ZERO = 0.0D0, - $ HALF = 1.0D0 / 2.0D0 ) -* .. -* .. Local Scalars .. - LOGICAL UPPER - INTEGER I, I1, I1I1, II - DOUBLE PRECISION ALPHA, TAUI -* .. -* .. External Subroutines .. - EXTERNAL DAXPY, DLARFG, DSPMV, DSPR2, XERBLA -* .. -* .. External Functions .. - LOGICAL LSAME - DOUBLE PRECISION DDOT - EXTERNAL LSAME, DDOT -* .. -* .. Executable Statements .. -* -* Test the input parameters -* - INFO = 0 - UPPER = LSAME( UPLO, 'U' ) - IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN - INFO = -1 - ELSE IF( N.LT.0 ) THEN - INFO = -2 - END IF - IF( INFO.NE.0 ) THEN - CALL XERBLA( 'DSPTRD', -INFO ) - RETURN - END IF -* -* Quick return if possible -* - IF( N.LE.0 ) - $ RETURN -* - IF( UPPER ) THEN -* -* Reduce the upper triangle of A. -* I1 is the index in AP of A(1,I+1). -* - I1 = N*( N-1 ) / 2 + 1 - DO 10 I = N - 1, 1, -1 -* -* Generate elementary reflector H(i) = I - tau * v * v' -* to annihilate A(1:i-1,i+1) -* - CALL DLARFG( I, AP( I1+I-1 ), AP( I1 ), 1, TAUI ) - E( I ) = AP( I1+I-1 ) -* - IF( TAUI.NE.ZERO ) THEN -* -* Apply H(i) from both sides to A(1:i,1:i) -* - AP( I1+I-1 ) = ONE -* -* Compute y := tau * A * v storing y in TAU(1:i) -* - CALL DSPMV( UPLO, I, TAUI, AP, AP( I1 ), 1, ZERO, TAU, - $ 1 ) -* -* Compute w := y - 1/2 * tau * (y'*v) * v -* - ALPHA = -HALF*TAUI*DDOT( I, TAU, 1, AP( I1 ), 1 ) - CALL DAXPY( I, ALPHA, AP( I1 ), 1, TAU, 1 ) -* -* Apply the transformation as a rank-2 update: -* A := A - v * w' - w * v' -* - CALL DSPR2( UPLO, I, -ONE, AP( I1 ), 1, TAU, 1, AP ) -* - AP( I1+I-1 ) = E( I ) - END IF - D( I+1 ) = AP( I1+I ) - TAU( I ) = TAUI - I1 = I1 - I - 10 CONTINUE - D( 1 ) = AP( 1 ) - ELSE -* -* Reduce the lower triangle of A. II is the index in AP of -* A(i,i) and I1I1 is the index of A(i+1,i+1). -* - II = 1 - DO 20 I = 1, N - 1 - I1I1 = II + N - I + 1 -* -* Generate elementary reflector H(i) = I - tau * v * v' -* to annihilate A(i+2:n,i) -* - CALL DLARFG( N-I, AP( II+1 ), AP( II+2 ), 1, TAUI ) - E( I ) = AP( II+1 ) -* - IF( TAUI.NE.ZERO ) THEN -* -* Apply H(i) from both sides to A(i+1:n,i+1:n) -* - AP( II+1 ) = ONE -* -* Compute y := tau * A * v storing y in TAU(i:n-1) -* - CALL DSPMV( UPLO, N-I, TAUI, AP( I1I1 ), AP( II+1 ), 1, - $ ZERO, TAU( I ), 1 ) -* -* Compute w := y - 1/2 * tau * (y'*v) * v -* - ALPHA = -HALF*TAUI*DDOT( N-I, TAU( I ), 1, AP( II+1 ), - $ 1 ) - CALL DAXPY( N-I, ALPHA, AP( II+1 ), 1, TAU( I ), 1 ) -* -* Apply the transformation as a rank-2 update: -* A := A - v * w' - w * v' -* - CALL DSPR2( UPLO, N-I, -ONE, AP( II+1 ), 1, TAU( I ), 1, - $ AP( I1I1 ) ) -* - AP( II+1 ) = E( I ) - END IF - D( I ) = AP( II ) - TAU( I ) = TAUI - II = I1I1 - 20 CONTINUE - D( N ) = AP( II ) - END IF -* - RETURN -* -* End of DSPTRD -* - END diff --git a/src/LAPACK/dstein.f b/src/LAPACK/dstein.f deleted file mode 100644 index a39a0f4..0000000 --- a/src/LAPACK/dstein.f +++ /dev/null @@ -1,361 +0,0 @@ - SUBROUTINE DSTEIN( N, D, E, M, W, IBLOCK, ISPLIT, Z, LDZ, WORK, - $ IWORK, IFAIL, INFO ) -* -* -- LAPACK routine (version 3.1) -- -* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. -* November 2006 -* -* .. Scalar Arguments .. - INTEGER INFO, LDZ, M, N -* .. -* .. Array Arguments .. - INTEGER IBLOCK( * ), IFAIL( * ), ISPLIT( * ), - $ IWORK( * ) - DOUBLE PRECISION D( * ), E( * ), W( * ), WORK( * ), Z( LDZ, * ) -* .. -* -* Purpose -* ======= -* -* DSTEIN computes the eigenvectors of a real symmetric tridiagonal -* matrix T corresponding to specified eigenvalues, using inverse -* iteration. -* -* The maximum number of iterations allowed for each eigenvector is -* specified by an internal parameter MAXITS (currently set to 5). -* -* Arguments -* ========= -* -* N (input) INTEGER -* The order of the matrix. N >= 0. -* -* D (input) DOUBLE PRECISION array, dimension (N) -* The n diagonal elements of the tridiagonal matrix T. -* -* E (input) DOUBLE PRECISION array, dimension (N-1) -* The (n-1) subdiagonal elements of the tridiagonal matrix -* T, in elements 1 to N-1. -* -* M (input) INTEGER -* The number of eigenvectors to be found. 0 <= M <= N. -* -* W (input) DOUBLE PRECISION array, dimension (N) -* The first M elements of W contain the eigenvalues for -* which eigenvectors are to be computed. The eigenvalues -* should be grouped by split-off block and ordered from -* smallest to largest within the block. ( The output array -* W from DSTEBZ with ORDER = 'B' is expected here. ) -* -* IBLOCK (input) INTEGER array, dimension (N) -* The submatrix indices associated with the corresponding -* eigenvalues in W; IBLOCK(i)=1 if eigenvalue W(i) belongs to -* the first submatrix from the top, =2 if W(i) belongs to -* the second submatrix, etc. ( The output array IBLOCK -* from DSTEBZ is expected here. ) -* -* ISPLIT (input) INTEGER array, dimension (N) -* The splitting points, at which T breaks up into submatrices. -* The first submatrix consists of rows/columns 1 to -* ISPLIT( 1 ), the second of rows/columns ISPLIT( 1 )+1 -* through ISPLIT( 2 ), etc. -* ( The output array ISPLIT from DSTEBZ is expected here. ) -* -* Z (output) DOUBLE PRECISION array, dimension (LDZ, M) -* The computed eigenvectors. The eigenvector associated -* with the eigenvalue W(i) is stored in the i-th column of -* Z. Any vector which fails to converge is set to its current -* iterate after MAXITS iterations. -* -* LDZ (input) INTEGER -* The leading dimension of the array Z. LDZ >= max(1,N). -* -* WORK (workspace) DOUBLE PRECISION array, dimension (5*N) -* -* IWORK (workspace) INTEGER array, dimension (N) -* -* IFAIL (output) INTEGER array, dimension (M) -* On normal exit, all elements of IFAIL are zero. -* If one or more eigenvectors fail to converge after -* MAXITS iterations, then their indices are stored in -* array IFAIL. -* -* INFO (output) INTEGER -* = 0: successful exit. -* < 0: if INFO = -i, the i-th argument had an illegal value -* > 0: if INFO = i, then i eigenvectors failed to converge -* in MAXITS iterations. Their indices are stored in -* array IFAIL. -* -* Internal Parameters -* =================== -* -* MAXITS INTEGER, default = 5 -* The maximum number of iterations performed. -* -* EXTRA INTEGER, default = 2 -* The number of iterations performed after norm growth -* criterion is satisfied, should be at least 1. -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ZERO, ONE, TEN, ODM3, ODM1 - PARAMETER ( ZERO = 0.0D+0, ONE = 1.0D+0, TEN = 1.0D+1, - $ ODM3 = 1.0D-3, ODM1 = 1.0D-1 ) - INTEGER MAXITS, EXTRA - PARAMETER ( MAXITS = 5, EXTRA = 2 ) -* .. -* .. Local Scalars .. - INTEGER B1, BLKSIZ, BN, GPIND, I, IINFO, INDRV1, - $ INDRV2, INDRV3, INDRV4, INDRV5, ITS, J, J1, - $ JBLK, JMAX, NBLK, NRMCHK - DOUBLE PRECISION DTPCRT, EPS, EPS1, NRM, ONENRM, ORTOL, PERTOL, - $ SCL, SEP, TOL, XJ, XJM, ZTR -* .. -* .. Local Arrays .. - INTEGER ISEED( 4 ) -* .. -* .. External Functions .. - INTEGER IDAMAX - DOUBLE PRECISION DASUM, DDOT, DLAMCH, DNRM2 - EXTERNAL IDAMAX, DASUM, DDOT, DLAMCH, DNRM2 -* .. -* .. External Subroutines .. - EXTERNAL DAXPY, DCOPY, DLAGTF, DLAGTS, DLARNV, DSCAL, - $ XERBLA -* .. -* .. Intrinsic Functions .. - INTRINSIC ABS, MAX, SQRT -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - INFO = 0 - DO 10 I = 1, M - IFAIL( I ) = 0 - 10 CONTINUE -* - IF( N.LT.0 ) THEN - INFO = -1 - ELSE IF( M.LT.0 .OR. M.GT.N ) THEN - INFO = -4 - ELSE IF( LDZ.LT.MAX( 1, N ) ) THEN - INFO = -9 - ELSE - DO 20 J = 2, M - IF( IBLOCK( J ).LT.IBLOCK( J-1 ) ) THEN - INFO = -6 - GO TO 30 - END IF - IF( IBLOCK( J ).EQ.IBLOCK( J-1 ) .AND. W( J ).LT.W( J-1 ) ) - $ THEN - INFO = -5 - GO TO 30 - END IF - 20 CONTINUE - 30 CONTINUE - END IF -* - IF( INFO.NE.0 ) THEN - CALL XERBLA( 'DSTEIN', -INFO ) - RETURN - END IF -* -* Quick return if possible -* - IF( N.EQ.0 .OR. M.EQ.0 ) THEN - RETURN - ELSE IF( N.EQ.1 ) THEN - Z( 1, 1 ) = ONE - RETURN - END IF -* -* Get machine constants. -* - EPS = DLAMCH( 'Precision' ) -* -* Initialize seed for random number generator DLARNV. -* - DO 40 I = 1, 4 - ISEED( I ) = 1 - 40 CONTINUE -* -* Initialize pointers. -* - INDRV1 = 0 - INDRV2 = INDRV1 + N - INDRV3 = INDRV2 + N - INDRV4 = INDRV3 + N - INDRV5 = INDRV4 + N -* -* Compute eigenvectors of matrix blocks. -* - J1 = 1 - DO 160 NBLK = 1, IBLOCK( M ) -* -* Find starting and ending indices of block nblk. -* - IF( NBLK.EQ.1 ) THEN - B1 = 1 - ELSE - B1 = ISPLIT( NBLK-1 ) + 1 - END IF - BN = ISPLIT( NBLK ) - BLKSIZ = BN - B1 + 1 - IF( BLKSIZ.EQ.1 ) - $ GO TO 60 - GPIND = B1 -* -* Compute reorthogonalization criterion and stopping criterion. -* - ONENRM = ABS( D( B1 ) ) + ABS( E( B1 ) ) - ONENRM = MAX( ONENRM, ABS( D( BN ) )+ABS( E( BN-1 ) ) ) - DO 50 I = B1 + 1, BN - 1 - ONENRM = MAX( ONENRM, ABS( D( I ) )+ABS( E( I-1 ) )+ - $ ABS( E( I ) ) ) - 50 CONTINUE - ORTOL = ODM3*ONENRM -* - DTPCRT = SQRT( ODM1 / BLKSIZ ) -* -* Loop through eigenvalues of block nblk. -* - 60 CONTINUE - JBLK = 0 - DO 150 J = J1, M - IF( IBLOCK( J ).NE.NBLK ) THEN - J1 = J - GO TO 160 - END IF - JBLK = JBLK + 1 - XJ = W( J ) -* -* Skip all the work if the block size is one. -* - IF( BLKSIZ.EQ.1 ) THEN - WORK( INDRV1+1 ) = ONE - GO TO 120 - END IF -* -* If eigenvalues j and j-1 are too close, add a relatively -* small perturbation. -* - IF( JBLK.GT.1 ) THEN - EPS1 = ABS( EPS*XJ ) - PERTOL = TEN*EPS1 - SEP = XJ - XJM - IF( SEP.LT.PERTOL ) - $ XJ = XJM + PERTOL - END IF -* - ITS = 0 - NRMCHK = 0 -* -* Get random starting vector. -* - CALL DLARNV( 2, ISEED, BLKSIZ, WORK( INDRV1+1 ) ) -* -* Copy the matrix T so it won't be destroyed in factorization. -* - CALL DCOPY( BLKSIZ, D( B1 ), 1, WORK( INDRV4+1 ), 1 ) - CALL DCOPY( BLKSIZ-1, E( B1 ), 1, WORK( INDRV2+2 ), 1 ) - CALL DCOPY( BLKSIZ-1, E( B1 ), 1, WORK( INDRV3+1 ), 1 ) -* -* Compute LU factors with partial pivoting ( PT = LU ) -* - TOL = ZERO - CALL DLAGTF( BLKSIZ, WORK( INDRV4+1 ), XJ, WORK( INDRV2+2 ), - $ WORK( INDRV3+1 ), TOL, WORK( INDRV5+1 ), IWORK, - $ IINFO ) -* -* Update iteration count. -* - 70 CONTINUE - ITS = ITS + 1 - IF( ITS.GT.MAXITS ) - $ GO TO 100 -* -* Normalize and scale the righthand side vector Pb. -* - SCL = BLKSIZ*ONENRM*MAX( EPS, - $ ABS( WORK( INDRV4+BLKSIZ ) ) ) / - $ DASUM( BLKSIZ, WORK( INDRV1+1 ), 1 ) - CALL DSCAL( BLKSIZ, SCL, WORK( INDRV1+1 ), 1 ) -* -* Solve the system LU = Pb. -* - CALL DLAGTS( -1, BLKSIZ, WORK( INDRV4+1 ), WORK( INDRV2+2 ), - $ WORK( INDRV3+1 ), WORK( INDRV5+1 ), IWORK, - $ WORK( INDRV1+1 ), TOL, IINFO ) -* -* Reorthogonalize by modified Gram-Schmidt if eigenvalues are -* close enough. -* - IF( JBLK.EQ.1 ) - $ GO TO 90 - IF( ABS( XJ-XJM ).GT.ORTOL ) - $ GPIND = J - IF( GPIND.NE.J ) THEN - DO 80 I = GPIND, J - 1 - ZTR = -DDOT( BLKSIZ, WORK( INDRV1+1 ), 1, Z( B1, I ), - $ 1 ) - CALL DAXPY( BLKSIZ, ZTR, Z( B1, I ), 1, - $ WORK( INDRV1+1 ), 1 ) - 80 CONTINUE - END IF -* -* Check the infinity norm of the iterate. -* - 90 CONTINUE - JMAX = IDAMAX( BLKSIZ, WORK( INDRV1+1 ), 1 ) - NRM = ABS( WORK( INDRV1+JMAX ) ) -* -* Continue for additional iterations after norm reaches -* stopping criterion. -* - IF( NRM.LT.DTPCRT ) - $ GO TO 70 - NRMCHK = NRMCHK + 1 - IF( NRMCHK.LT.EXTRA+1 ) - $ GO TO 70 -* - GO TO 110 -* -* If stopping criterion was not satisfied, update info and -* store eigenvector number in array ifail. -* - 100 CONTINUE - INFO = INFO + 1 - IFAIL( INFO ) = J -* -* Accept iterate as jth eigenvector. -* - 110 CONTINUE - SCL = ONE / DNRM2( BLKSIZ, WORK( INDRV1+1 ), 1 ) - JMAX = IDAMAX( BLKSIZ, WORK( INDRV1+1 ), 1 ) - IF( WORK( INDRV1+JMAX ).LT.ZERO ) - $ SCL = -SCL - CALL DSCAL( BLKSIZ, SCL, WORK( INDRV1+1 ), 1 ) - 120 CONTINUE - DO 130 I = 1, N - Z( I, J ) = ZERO - 130 CONTINUE - DO 140 I = 1, BLKSIZ - Z( B1+I-1, J ) = WORK( INDRV1+I ) - 140 CONTINUE -* -* Save the shift to check eigenvalue spacing at next -* iteration. -* - XJM = XJ -* - 150 CONTINUE - 160 CONTINUE -* - RETURN -* -* End of DSTEIN -* - END diff --git a/src/LAPACK/dsysv.f b/src/LAPACK/dsysv.f new file mode 100644 index 0000000..add5385 --- /dev/null +++ b/src/LAPACK/dsysv.f @@ -0,0 +1,174 @@ + SUBROUTINE DSYSV( UPLO, N, NRHS, A, LDA, IPIV, B, LDB, WORK, + $ LWORK, INFO ) +* +* -- LAPACK driver routine (version 3.1) -- +* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. +* November 2006 +* +* .. Scalar Arguments .. + CHARACTER UPLO + INTEGER INFO, LDA, LDB, LWORK, N, NRHS +* .. +* .. Array Arguments .. + INTEGER IPIV( * ) + DOUBLE PRECISION A( LDA, * ), B( LDB, * ), WORK( * ) +* .. +* +* Purpose +* ======= +* +* DSYSV computes the solution to a real system of linear equations +* A * X = B, +* where A is an N-by-N symmetric matrix and X and B are N-by-NRHS +* matrices. +* +* The diagonal pivoting method is used to factor A as +* A = U * D * U**T, if UPLO = 'U', or +* A = L * D * L**T, if UPLO = 'L', +* where U (or L) is a product of permutation and unit upper (lower) +* triangular matrices, and D is symmetric and block diagonal with +* 1-by-1 and 2-by-2 diagonal blocks. The factored form of A is then +* used to solve the system of equations A * X = B. +* +* Arguments +* ========= +* +* UPLO (input) CHARACTER*1 +* = 'U': Upper triangle of A is stored; +* = 'L': Lower triangle of A is stored. +* +* N (input) INTEGER +* The number of linear equations, i.e., the order of the +* matrix A. N >= 0. +* +* NRHS (input) INTEGER +* The number of right hand sides, i.e., the number of columns +* of the matrix B. NRHS >= 0. +* +* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) +* On entry, the symmetric matrix A. If UPLO = 'U', the leading +* N-by-N upper triangular part of A contains the upper +* triangular part of the matrix A, and the strictly lower +* triangular part of A is not referenced. If UPLO = 'L', the +* leading N-by-N lower triangular part of A contains the lower +* triangular part of the matrix A, and the strictly upper +* triangular part of A is not referenced. +* +* On exit, if INFO = 0, the block diagonal matrix D and the +* multipliers used to obtain the factor U or L from the +* factorization A = U*D*U**T or A = L*D*L**T as computed by +* DSYTRF. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,N). +* +* IPIV (output) INTEGER array, dimension (N) +* Details of the interchanges and the block structure of D, as +* determined by DSYTRF. If IPIV(k) > 0, then rows and columns +* k and IPIV(k) were interchanged, and D(k,k) is a 1-by-1 +* diagonal block. If UPLO = 'U' and IPIV(k) = IPIV(k-1) < 0, +* then rows and columns k-1 and -IPIV(k) were interchanged and +* D(k-1:k,k-1:k) is a 2-by-2 diagonal block. If UPLO = 'L' and +* IPIV(k) = IPIV(k+1) < 0, then rows and columns k+1 and +* -IPIV(k) were interchanged and D(k:k+1,k:k+1) is a 2-by-2 +* diagonal block. +* +* B (input/output) DOUBLE PRECISION array, dimension (LDB,NRHS) +* On entry, the N-by-NRHS right hand side matrix B. +* On exit, if INFO = 0, the N-by-NRHS solution matrix X. +* +* LDB (input) INTEGER +* The leading dimension of the array B. LDB >= max(1,N). +* +* WORK (workspace/output) DOUBLE PRECISION array, dimension (MAX(1,LWORK)) +* On exit, if INFO = 0, WORK(1) returns the optimal LWORK. +* +* LWORK (input) INTEGER +* The length of WORK. LWORK >= 1, and for best performance +* LWORK >= max(1,N*NB), where NB is the optimal blocksize for +* DSYTRF. +* +* If LWORK = -1, then a workspace query is assumed; the routine +* only calculates the optimal size of the WORK array, returns +* this value as the first entry of the WORK array, and no error +* message related to LWORK is issued by XERBLA. +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -i, the i-th argument had an illegal value +* > 0: if INFO = i, D(i,i) is exactly zero. The factorization +* has been completed, but the block diagonal matrix D is +* exactly singular, so the solution could not be computed. +* +* ===================================================================== +* +* .. Local Scalars .. + LOGICAL LQUERY + INTEGER LWKOPT, NB +* .. +* .. External Functions .. + LOGICAL LSAME + INTEGER ILAENV + EXTERNAL LSAME, ILAENV +* .. +* .. External Subroutines .. + EXTERNAL DSYTRF, DSYTRS, XERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + LQUERY = ( LWORK.EQ.-1 ) + IF( .NOT.LSAME( UPLO, 'U' ) .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( NRHS.LT.0 ) THEN + INFO = -3 + ELSE IF( LDA.LT.MAX( 1, N ) ) THEN + INFO = -5 + ELSE IF( LDB.LT.MAX( 1, N ) ) THEN + INFO = -8 + ELSE IF( LWORK.LT.1 .AND. .NOT.LQUERY ) THEN + INFO = -10 + END IF +* + IF( INFO.EQ.0 ) THEN + IF( N.EQ.0 ) THEN + LWKOPT = 1 + ELSE + NB = ILAENV( 1, 'DSYTRF', UPLO, N, -1, -1, -1 ) + LWKOPT = N*NB + END IF + WORK( 1 ) = LWKOPT + END IF +* + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'DSYSV ', -INFO ) + RETURN + ELSE IF( LQUERY ) THEN + RETURN + END IF +* +* Compute the factorization A = U*D*U' or A = L*D*L'. +* + CALL DSYTRF( UPLO, N, A, LDA, IPIV, WORK, LWORK, INFO ) + IF( INFO.EQ.0 ) THEN +* +* Solve the system A*X = B, overwriting B with X. +* + CALL DSYTRS( UPLO, N, NRHS, A, LDA, IPIV, B, LDB, INFO ) +* + END IF +* + WORK( 1 ) = LWKOPT +* + RETURN +* +* End of DSYSV +* + END diff --git a/src/LAPACK/dsytf2.f b/src/LAPACK/dsytf2.f new file mode 100644 index 0000000..d523462 --- /dev/null +++ b/src/LAPACK/dsytf2.f @@ -0,0 +1,521 @@ + SUBROUTINE DSYTF2( UPLO, N, A, LDA, IPIV, INFO ) +* +* -- LAPACK routine (version 3.1) -- +* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. +* November 2006 +* +* .. Scalar Arguments .. + CHARACTER UPLO + INTEGER INFO, LDA, N +* .. +* .. Array Arguments .. + INTEGER IPIV( * ) + DOUBLE PRECISION A( LDA, * ) +* .. +* +* Purpose +* ======= +* +* DSYTF2 computes the factorization of a real symmetric matrix A using +* the Bunch-Kaufman diagonal pivoting method: +* +* A = U*D*U' or A = L*D*L' +* +* where U (or L) is a product of permutation and unit upper (lower) +* triangular matrices, U' is the transpose of U, and D is symmetric and +* block diagonal with 1-by-1 and 2-by-2 diagonal blocks. +* +* This is the unblocked version of the algorithm, calling Level 2 BLAS. +* +* Arguments +* ========= +* +* UPLO (input) CHARACTER*1 +* Specifies whether the upper or lower triangular part of the +* symmetric matrix A is stored: +* = 'U': Upper triangular +* = 'L': Lower triangular +* +* N (input) INTEGER +* The order of the matrix A. N >= 0. +* +* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) +* On entry, the symmetric matrix A. If UPLO = 'U', the leading +* n-by-n upper triangular part of A contains the upper +* triangular part of the matrix A, and the strictly lower +* triangular part of A is not referenced. If UPLO = 'L', the +* leading n-by-n lower triangular part of A contains the lower +* triangular part of the matrix A, and the strictly upper +* triangular part of A is not referenced. +* +* On exit, the block diagonal matrix D and the multipliers used +* to obtain the factor U or L (see below for further details). +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,N). +* +* IPIV (output) INTEGER array, dimension (N) +* Details of the interchanges and the block structure of D. +* If IPIV(k) > 0, then rows and columns k and IPIV(k) were +* interchanged and D(k,k) is a 1-by-1 diagonal block. +* If UPLO = 'U' and IPIV(k) = IPIV(k-1) < 0, then rows and +* columns k-1 and -IPIV(k) were interchanged and D(k-1:k,k-1:k) +* is a 2-by-2 diagonal block. If UPLO = 'L' and IPIV(k) = +* IPIV(k+1) < 0, then rows and columns k+1 and -IPIV(k) were +* interchanged and D(k:k+1,k:k+1) is a 2-by-2 diagonal block. +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -k, the k-th argument had an illegal value +* > 0: if INFO = k, D(k,k) is exactly zero. The factorization +* has been completed, but the block diagonal matrix D is +* exactly singular, and division by zero will occur if it +* is used to solve a system of equations. +* +* Further Details +* =============== +* +* 09-29-06 - patch from +* Bobby Cheng, MathWorks +* +* Replace l.204 and l.372 +* IF( MAX( ABSAKK, COLMAX ).EQ.ZERO ) THEN +* by +* IF( (MAX( ABSAKK, COLMAX ).EQ.ZERO) .OR. DISNAN(ABSAKK) ) THEN +* +* 01-01-96 - Based on modifications by +* J. Lewis, Boeing Computer Services Company +* A. Petitet, Computer Science Dept., Univ. of Tenn., Knoxville, USA +* 1-96 - Based on modifications by J. Lewis, Boeing Computer Services +* Company +* +* If UPLO = 'U', then A = U*D*U', where +* U = P(n)*U(n)* ... *P(k)U(k)* ..., +* i.e., U is a product of terms P(k)*U(k), where k decreases from n to +* 1 in steps of 1 or 2, and D is a block diagonal matrix with 1-by-1 +* and 2-by-2 diagonal blocks D(k). P(k) is a permutation matrix as +* defined by IPIV(k), and U(k) is a unit upper triangular matrix, such +* that if the diagonal block D(k) is of order s (s = 1 or 2), then +* +* ( I v 0 ) k-s +* U(k) = ( 0 I 0 ) s +* ( 0 0 I ) n-k +* k-s s n-k +* +* If s = 1, D(k) overwrites A(k,k), and v overwrites A(1:k-1,k). +* If s = 2, the upper triangle of D(k) overwrites A(k-1,k-1), A(k-1,k), +* and A(k,k), and v overwrites A(1:k-2,k-1:k). +* +* If UPLO = 'L', then A = L*D*L', where +* L = P(1)*L(1)* ... *P(k)*L(k)* ..., +* i.e., L is a product of terms P(k)*L(k), where k increases from 1 to +* n in steps of 1 or 2, and D is a block diagonal matrix with 1-by-1 +* and 2-by-2 diagonal blocks D(k). P(k) is a permutation matrix as +* defined by IPIV(k), and L(k) is a unit lower triangular matrix, such +* that if the diagonal block D(k) is of order s (s = 1 or 2), then +* +* ( I 0 0 ) k-1 +* L(k) = ( 0 I 0 ) s +* ( 0 v I ) n-k-s+1 +* k-1 s n-k-s+1 +* +* If s = 1, D(k) overwrites A(k,k), and v overwrites A(k+1:n,k). +* If s = 2, the lower triangle of D(k) overwrites A(k,k), A(k+1,k), +* and A(k+1,k+1), and v overwrites A(k+2:n,k:k+1). +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ZERO, ONE + PARAMETER ( ZERO = 0.0D+0, ONE = 1.0D+0 ) + DOUBLE PRECISION EIGHT, SEVTEN + PARAMETER ( EIGHT = 8.0D+0, SEVTEN = 17.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL UPPER + INTEGER I, IMAX, J, JMAX, K, KK, KP, KSTEP + DOUBLE PRECISION ABSAKK, ALPHA, COLMAX, D11, D12, D21, D22, R1, + $ ROWMAX, T, WK, WKM1, WKP1 +* .. +* .. External Functions .. + LOGICAL LSAME, DISNAN + INTEGER IDAMAX + EXTERNAL LSAME, IDAMAX, DISNAN +* .. +* .. External Subroutines .. + EXTERNAL DSCAL, DSWAP, DSYR, XERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX, SQRT +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + UPPER = LSAME( UPLO, 'U' ) + IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( LDA.LT.MAX( 1, N ) ) THEN + INFO = -4 + END IF + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'DSYTF2', -INFO ) + RETURN + END IF +* +* Initialize ALPHA for use in choosing pivot block size. +* + ALPHA = ( ONE+SQRT( SEVTEN ) ) / EIGHT +* + IF( UPPER ) THEN +* +* Factorize A as U*D*U' using the upper triangle of A +* +* K is the main loop index, decreasing from N to 1 in steps of +* 1 or 2 +* + K = N + 10 CONTINUE +* +* If K < 1, exit from loop +* + IF( K.LT.1 ) + $ GO TO 70 + KSTEP = 1 +* +* Determine rows and columns to be interchanged and whether +* a 1-by-1 or 2-by-2 pivot block will be used +* + ABSAKK = ABS( A( K, K ) ) +* +* IMAX is the row-index of the largest off-diagonal element in +* column K, and COLMAX is its absolute value +* + IF( K.GT.1 ) THEN + IMAX = IDAMAX( K-1, A( 1, K ), 1 ) + COLMAX = ABS( A( IMAX, K ) ) + ELSE + COLMAX = ZERO + END IF +* + IF( (MAX( ABSAKK, COLMAX ).EQ.ZERO) .OR. DISNAN(ABSAKK) ) THEN +* +* Column K is zero or contains a NaN: set INFO and continue +* + IF( INFO.EQ.0 ) + $ INFO = K + KP = K + ELSE + IF( ABSAKK.GE.ALPHA*COLMAX ) THEN +* +* no interchange, use 1-by-1 pivot block +* + KP = K + ELSE +* +* JMAX is the column-index of the largest off-diagonal +* element in row IMAX, and ROWMAX is its absolute value +* + JMAX = IMAX + IDAMAX( K-IMAX, A( IMAX, IMAX+1 ), LDA ) + ROWMAX = ABS( A( IMAX, JMAX ) ) + IF( IMAX.GT.1 ) THEN + JMAX = IDAMAX( IMAX-1, A( 1, IMAX ), 1 ) + ROWMAX = MAX( ROWMAX, ABS( A( JMAX, IMAX ) ) ) + END IF +* + IF( ABSAKK.GE.ALPHA*COLMAX*( COLMAX / ROWMAX ) ) THEN +* +* no interchange, use 1-by-1 pivot block +* + KP = K + ELSE IF( ABS( A( IMAX, IMAX ) ).GE.ALPHA*ROWMAX ) THEN +* +* interchange rows and columns K and IMAX, use 1-by-1 +* pivot block +* + KP = IMAX + ELSE +* +* interchange rows and columns K-1 and IMAX, use 2-by-2 +* pivot block +* + KP = IMAX + KSTEP = 2 + END IF + END IF +* + KK = K - KSTEP + 1 + IF( KP.NE.KK ) THEN +* +* Interchange rows and columns KK and KP in the leading +* submatrix A(1:k,1:k) +* + CALL DSWAP( KP-1, A( 1, KK ), 1, A( 1, KP ), 1 ) + CALL DSWAP( KK-KP-1, A( KP+1, KK ), 1, A( KP, KP+1 ), + $ LDA ) + T = A( KK, KK ) + A( KK, KK ) = A( KP, KP ) + A( KP, KP ) = T + IF( KSTEP.EQ.2 ) THEN + T = A( K-1, K ) + A( K-1, K ) = A( KP, K ) + A( KP, K ) = T + END IF + END IF +* +* Update the leading submatrix +* + IF( KSTEP.EQ.1 ) THEN +* +* 1-by-1 pivot block D(k): column k now holds +* +* W(k) = U(k)*D(k) +* +* where U(k) is the k-th column of U +* +* Perform a rank-1 update of A(1:k-1,1:k-1) as +* +* A := A - U(k)*D(k)*U(k)' = A - W(k)*1/D(k)*W(k)' +* + R1 = ONE / A( K, K ) + CALL DSYR( UPLO, K-1, -R1, A( 1, K ), 1, A, LDA ) +* +* Store U(k) in column k +* + CALL DSCAL( K-1, R1, A( 1, K ), 1 ) + ELSE +* +* 2-by-2 pivot block D(k): columns k and k-1 now hold +* +* ( W(k-1) W(k) ) = ( U(k-1) U(k) )*D(k) +* +* where U(k) and U(k-1) are the k-th and (k-1)-th columns +* of U +* +* Perform a rank-2 update of A(1:k-2,1:k-2) as +* +* A := A - ( U(k-1) U(k) )*D(k)*( U(k-1) U(k) )' +* = A - ( W(k-1) W(k) )*inv(D(k))*( W(k-1) W(k) )' +* + IF( K.GT.2 ) THEN +* + D12 = A( K-1, K ) + D22 = A( K-1, K-1 ) / D12 + D11 = A( K, K ) / D12 + T = ONE / ( D11*D22-ONE ) + D12 = T / D12 +* + DO 30 J = K - 2, 1, -1 + WKM1 = D12*( D11*A( J, K-1 )-A( J, K ) ) + WK = D12*( D22*A( J, K )-A( J, K-1 ) ) + DO 20 I = J, 1, -1 + A( I, J ) = A( I, J ) - A( I, K )*WK - + $ A( I, K-1 )*WKM1 + 20 CONTINUE + A( J, K ) = WK + A( J, K-1 ) = WKM1 + 30 CONTINUE +* + END IF +* + END IF + END IF +* +* Store details of the interchanges in IPIV +* + IF( KSTEP.EQ.1 ) THEN + IPIV( K ) = KP + ELSE + IPIV( K ) = -KP + IPIV( K-1 ) = -KP + END IF +* +* Decrease K and return to the start of the main loop +* + K = K - KSTEP + GO TO 10 +* + ELSE +* +* Factorize A as L*D*L' using the lower triangle of A +* +* K is the main loop index, increasing from 1 to N in steps of +* 1 or 2 +* + K = 1 + 40 CONTINUE +* +* If K > N, exit from loop +* + IF( K.GT.N ) + $ GO TO 70 + KSTEP = 1 +* +* Determine rows and columns to be interchanged and whether +* a 1-by-1 or 2-by-2 pivot block will be used +* + ABSAKK = ABS( A( K, K ) ) +* +* IMAX is the row-index of the largest off-diagonal element in +* column K, and COLMAX is its absolute value +* + IF( K.LT.N ) THEN + IMAX = K + IDAMAX( N-K, A( K+1, K ), 1 ) + COLMAX = ABS( A( IMAX, K ) ) + ELSE + COLMAX = ZERO + END IF +* + IF( (MAX( ABSAKK, COLMAX ).EQ.ZERO) .OR. DISNAN(ABSAKK) ) THEN +* +* Column K is zero or contains a NaN: set INFO and continue +* + IF( INFO.EQ.0 ) + $ INFO = K + KP = K + ELSE + IF( ABSAKK.GE.ALPHA*COLMAX ) THEN +* +* no interchange, use 1-by-1 pivot block +* + KP = K + ELSE +* +* JMAX is the column-index of the largest off-diagonal +* element in row IMAX, and ROWMAX is its absolute value +* + JMAX = K - 1 + IDAMAX( IMAX-K, A( IMAX, K ), LDA ) + ROWMAX = ABS( A( IMAX, JMAX ) ) + IF( IMAX.LT.N ) THEN + JMAX = IMAX + IDAMAX( N-IMAX, A( IMAX+1, IMAX ), 1 ) + ROWMAX = MAX( ROWMAX, ABS( A( JMAX, IMAX ) ) ) + END IF +* + IF( ABSAKK.GE.ALPHA*COLMAX*( COLMAX / ROWMAX ) ) THEN +* +* no interchange, use 1-by-1 pivot block +* + KP = K + ELSE IF( ABS( A( IMAX, IMAX ) ).GE.ALPHA*ROWMAX ) THEN +* +* interchange rows and columns K and IMAX, use 1-by-1 +* pivot block +* + KP = IMAX + ELSE +* +* interchange rows and columns K+1 and IMAX, use 2-by-2 +* pivot block +* + KP = IMAX + KSTEP = 2 + END IF + END IF +* + KK = K + KSTEP - 1 + IF( KP.NE.KK ) THEN +* +* Interchange rows and columns KK and KP in the trailing +* submatrix A(k:n,k:n) +* + IF( KP.LT.N ) + $ CALL DSWAP( N-KP, A( KP+1, KK ), 1, A( KP+1, KP ), 1 ) + CALL DSWAP( KP-KK-1, A( KK+1, KK ), 1, A( KP, KK+1 ), + $ LDA ) + T = A( KK, KK ) + A( KK, KK ) = A( KP, KP ) + A( KP, KP ) = T + IF( KSTEP.EQ.2 ) THEN + T = A( K+1, K ) + A( K+1, K ) = A( KP, K ) + A( KP, K ) = T + END IF + END IF +* +* Update the trailing submatrix +* + IF( KSTEP.EQ.1 ) THEN +* +* 1-by-1 pivot block D(k): column k now holds +* +* W(k) = L(k)*D(k) +* +* where L(k) is the k-th column of L +* + IF( K.LT.N ) THEN +* +* Perform a rank-1 update of A(k+1:n,k+1:n) as +* +* A := A - L(k)*D(k)*L(k)' = A - W(k)*(1/D(k))*W(k)' +* + D11 = ONE / A( K, K ) + CALL DSYR( UPLO, N-K, -D11, A( K+1, K ), 1, + $ A( K+1, K+1 ), LDA ) +* +* Store L(k) in column K +* + CALL DSCAL( N-K, D11, A( K+1, K ), 1 ) + END IF + ELSE +* +* 2-by-2 pivot block D(k) +* + IF( K.LT.N-1 ) THEN +* +* Perform a rank-2 update of A(k+2:n,k+2:n) as +* +* A := A - ( (A(k) A(k+1))*D(k)**(-1) ) * (A(k) A(k+1))' +* +* where L(k) and L(k+1) are the k-th and (k+1)-th +* columns of L +* + D21 = A( K+1, K ) + D11 = A( K+1, K+1 ) / D21 + D22 = A( K, K ) / D21 + T = ONE / ( D11*D22-ONE ) + D21 = T / D21 +* + DO 60 J = K + 2, N +* + WK = D21*( D11*A( J, K )-A( J, K+1 ) ) + WKP1 = D21*( D22*A( J, K+1 )-A( J, K ) ) +* + DO 50 I = J, N + A( I, J ) = A( I, J ) - A( I, K )*WK - + $ A( I, K+1 )*WKP1 + 50 CONTINUE +* + A( J, K ) = WK + A( J, K+1 ) = WKP1 +* + 60 CONTINUE + END IF + END IF + END IF +* +* Store details of the interchanges in IPIV +* + IF( KSTEP.EQ.1 ) THEN + IPIV( K ) = KP + ELSE + IPIV( K ) = -KP + IPIV( K+1 ) = -KP + END IF +* +* Increase K and return to the start of the main loop +* + K = K + KSTEP + GO TO 40 +* + END IF +* + 70 CONTINUE +* + RETURN +* +* End of DSYTF2 +* + END diff --git a/src/LAPACK/dsytrf.f b/src/LAPACK/dsytrf.f new file mode 100644 index 0000000..43a3124 --- /dev/null +++ b/src/LAPACK/dsytrf.f @@ -0,0 +1,287 @@ + SUBROUTINE DSYTRF( UPLO, N, A, LDA, IPIV, WORK, LWORK, INFO ) +* +* -- LAPACK routine (version 3.1) -- +* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. +* November 2006 +* +* .. Scalar Arguments .. + CHARACTER UPLO + INTEGER INFO, LDA, LWORK, N +* .. +* .. Array Arguments .. + INTEGER IPIV( * ) + DOUBLE PRECISION A( LDA, * ), WORK( * ) +* .. +* +* Purpose +* ======= +* +* DSYTRF computes the factorization of a real symmetric matrix A using +* the Bunch-Kaufman diagonal pivoting method. The form of the +* factorization is +* +* A = U*D*U**T or A = L*D*L**T +* +* where U (or L) is a product of permutation and unit upper (lower) +* triangular matrices, and D is symmetric and block diagonal with +* 1-by-1 and 2-by-2 diagonal blocks. +* +* This is the blocked version of the algorithm, calling Level 3 BLAS. +* +* Arguments +* ========= +* +* UPLO (input) CHARACTER*1 +* = 'U': Upper triangle of A is stored; +* = 'L': Lower triangle of A is stored. +* +* N (input) INTEGER +* The order of the matrix A. N >= 0. +* +* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) +* On entry, the symmetric matrix A. If UPLO = 'U', the leading +* N-by-N upper triangular part of A contains the upper +* triangular part of the matrix A, and the strictly lower +* triangular part of A is not referenced. If UPLO = 'L', the +* leading N-by-N lower triangular part of A contains the lower +* triangular part of the matrix A, and the strictly upper +* triangular part of A is not referenced. +* +* On exit, the block diagonal matrix D and the multipliers used +* to obtain the factor U or L (see below for further details). +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,N). +* +* IPIV (output) INTEGER array, dimension (N) +* Details of the interchanges and the block structure of D. +* If IPIV(k) > 0, then rows and columns k and IPIV(k) were +* interchanged and D(k,k) is a 1-by-1 diagonal block. +* If UPLO = 'U' and IPIV(k) = IPIV(k-1) < 0, then rows and +* columns k-1 and -IPIV(k) were interchanged and D(k-1:k,k-1:k) +* is a 2-by-2 diagonal block. If UPLO = 'L' and IPIV(k) = +* IPIV(k+1) < 0, then rows and columns k+1 and -IPIV(k) were +* interchanged and D(k:k+1,k:k+1) is a 2-by-2 diagonal block. +* +* WORK (workspace/output) DOUBLE PRECISION array, dimension (MAX(1,LWORK)) +* On exit, if INFO = 0, WORK(1) returns the optimal LWORK. +* +* LWORK (input) INTEGER +* The length of WORK. LWORK >=1. For best performance +* LWORK >= N*NB, where NB is the block size returned by ILAENV. +* +* If LWORK = -1, then a workspace query is assumed; the routine +* only calculates the optimal size of the WORK array, returns +* this value as the first entry of the WORK array, and no error +* message related to LWORK is issued by XERBLA. +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -i, the i-th argument had an illegal value +* > 0: if INFO = i, D(i,i) is exactly zero. The factorization +* has been completed, but the block diagonal matrix D is +* exactly singular, and division by zero will occur if it +* is used to solve a system of equations. +* +* Further Details +* =============== +* +* If UPLO = 'U', then A = U*D*U', where +* U = P(n)*U(n)* ... *P(k)U(k)* ..., +* i.e., U is a product of terms P(k)*U(k), where k decreases from n to +* 1 in steps of 1 or 2, and D is a block diagonal matrix with 1-by-1 +* and 2-by-2 diagonal blocks D(k). P(k) is a permutation matrix as +* defined by IPIV(k), and U(k) is a unit upper triangular matrix, such +* that if the diagonal block D(k) is of order s (s = 1 or 2), then +* +* ( I v 0 ) k-s +* U(k) = ( 0 I 0 ) s +* ( 0 0 I ) n-k +* k-s s n-k +* +* If s = 1, D(k) overwrites A(k,k), and v overwrites A(1:k-1,k). +* If s = 2, the upper triangle of D(k) overwrites A(k-1,k-1), A(k-1,k), +* and A(k,k), and v overwrites A(1:k-2,k-1:k). +* +* If UPLO = 'L', then A = L*D*L', where +* L = P(1)*L(1)* ... *P(k)*L(k)* ..., +* i.e., L is a product of terms P(k)*L(k), where k increases from 1 to +* n in steps of 1 or 2, and D is a block diagonal matrix with 1-by-1 +* and 2-by-2 diagonal blocks D(k). P(k) is a permutation matrix as +* defined by IPIV(k), and L(k) is a unit lower triangular matrix, such +* that if the diagonal block D(k) is of order s (s = 1 or 2), then +* +* ( I 0 0 ) k-1 +* L(k) = ( 0 I 0 ) s +* ( 0 v I ) n-k-s+1 +* k-1 s n-k-s+1 +* +* If s = 1, D(k) overwrites A(k,k), and v overwrites A(k+1:n,k). +* If s = 2, the lower triangle of D(k) overwrites A(k,k), A(k+1,k), +* and A(k+1,k+1), and v overwrites A(k+2:n,k:k+1). +* +* ===================================================================== +* +* .. Local Scalars .. + LOGICAL LQUERY, UPPER + INTEGER IINFO, IWS, J, K, KB, LDWORK, LWKOPT, NB, NBMIN +* .. +* .. External Functions .. + LOGICAL LSAME + INTEGER ILAENV + EXTERNAL LSAME, ILAENV +* .. +* .. External Subroutines .. + EXTERNAL DLASYF, DSYTF2, XERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + UPPER = LSAME( UPLO, 'U' ) + LQUERY = ( LWORK.EQ.-1 ) + IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( LDA.LT.MAX( 1, N ) ) THEN + INFO = -4 + ELSE IF( LWORK.LT.1 .AND. .NOT.LQUERY ) THEN + INFO = -7 + END IF +* + IF( INFO.EQ.0 ) THEN +* +* Determine the block size +* + NB = ILAENV( 1, 'DSYTRF', UPLO, N, -1, -1, -1 ) + LWKOPT = N*NB + WORK( 1 ) = LWKOPT + END IF +* + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'DSYTRF', -INFO ) + RETURN + ELSE IF( LQUERY ) THEN + RETURN + END IF +* + NBMIN = 2 + LDWORK = N + IF( NB.GT.1 .AND. NB.LT.N ) THEN + IWS = LDWORK*NB + IF( LWORK.LT.IWS ) THEN + NB = MAX( LWORK / LDWORK, 1 ) + NBMIN = MAX( 2, ILAENV( 2, 'DSYTRF', UPLO, N, -1, -1, -1 ) ) + END IF + ELSE + IWS = 1 + END IF + IF( NB.LT.NBMIN ) + $ NB = N +* + IF( UPPER ) THEN +* +* Factorize A as U*D*U' using the upper triangle of A +* +* K is the main loop index, decreasing from N to 1 in steps of +* KB, where KB is the number of columns factorized by DLASYF; +* KB is either NB or NB-1, or K for the last block +* + K = N + 10 CONTINUE +* +* If K < 1, exit from loop +* + IF( K.LT.1 ) + $ GO TO 40 +* + IF( K.GT.NB ) THEN +* +* Factorize columns k-kb+1:k of A and use blocked code to +* update columns 1:k-kb +* + CALL DLASYF( UPLO, K, NB, KB, A, LDA, IPIV, WORK, LDWORK, + $ IINFO ) + ELSE +* +* Use unblocked code to factorize columns 1:k of A +* + CALL DSYTF2( UPLO, K, A, LDA, IPIV, IINFO ) + KB = K + END IF +* +* Set INFO on the first occurrence of a zero pivot +* + IF( INFO.EQ.0 .AND. IINFO.GT.0 ) + $ INFO = IINFO +* +* Decrease K and return to the start of the main loop +* + K = K - KB + GO TO 10 +* + ELSE +* +* Factorize A as L*D*L' using the lower triangle of A +* +* K is the main loop index, increasing from 1 to N in steps of +* KB, where KB is the number of columns factorized by DLASYF; +* KB is either NB or NB-1, or N-K+1 for the last block +* + K = 1 + 20 CONTINUE +* +* If K > N, exit from loop +* + IF( K.GT.N ) + $ GO TO 40 +* + IF( K.LE.N-NB ) THEN +* +* Factorize columns k:k+kb-1 of A and use blocked code to +* update columns k+kb:n +* + CALL DLASYF( UPLO, N-K+1, NB, KB, A( K, K ), LDA, IPIV( K ), + $ WORK, LDWORK, IINFO ) + ELSE +* +* Use unblocked code to factorize columns k:n of A +* + CALL DSYTF2( UPLO, N-K+1, A( K, K ), LDA, IPIV( K ), IINFO ) + KB = N - K + 1 + END IF +* +* Set INFO on the first occurrence of a zero pivot +* + IF( INFO.EQ.0 .AND. IINFO.GT.0 ) + $ INFO = IINFO + K - 1 +* +* Adjust IPIV +* + DO 30 J = K, K + KB - 1 + IF( IPIV( J ).GT.0 ) THEN + IPIV( J ) = IPIV( J ) + K - 1 + ELSE + IPIV( J ) = IPIV( J ) - K + 1 + END IF + 30 CONTINUE +* +* Increase K and return to the start of the main loop +* + K = K + KB + GO TO 20 +* + END IF +* + 40 CONTINUE + WORK( 1 ) = LWKOPT + RETURN +* +* End of DSYTRF +* + END diff --git a/src/LAPACK/dsytrs.f b/src/LAPACK/dsytrs.f new file mode 100644 index 0000000..163ed5b --- /dev/null +++ b/src/LAPACK/dsytrs.f @@ -0,0 +1,369 @@ + SUBROUTINE DSYTRS( UPLO, N, NRHS, A, LDA, IPIV, B, LDB, INFO ) +* +* -- LAPACK routine (version 3.1) -- +* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. +* November 2006 +* +* .. Scalar Arguments .. + CHARACTER UPLO + INTEGER INFO, LDA, LDB, N, NRHS +* .. +* .. Array Arguments .. + INTEGER IPIV( * ) + DOUBLE PRECISION A( LDA, * ), B( LDB, * ) +* .. +* +* Purpose +* ======= +* +* DSYTRS solves a system of linear equations A*X = B with a real +* symmetric matrix A using the factorization A = U*D*U**T or +* A = L*D*L**T computed by DSYTRF. +* +* Arguments +* ========= +* +* UPLO (input) CHARACTER*1 +* Specifies whether the details of the factorization are stored +* as an upper or lower triangular matrix. +* = 'U': Upper triangular, form is A = U*D*U**T; +* = 'L': Lower triangular, form is A = L*D*L**T. +* +* N (input) INTEGER +* The order of the matrix A. N >= 0. +* +* NRHS (input) INTEGER +* The number of right hand sides, i.e., the number of columns +* of the matrix B. NRHS >= 0. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The block diagonal matrix D and the multipliers used to +* obtain the factor U or L as computed by DSYTRF. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,N). +* +* IPIV (input) INTEGER array, dimension (N) +* Details of the interchanges and the block structure of D +* as determined by DSYTRF. +* +* B (input/output) DOUBLE PRECISION array, dimension (LDB,NRHS) +* On entry, the right hand side matrix B. +* On exit, the solution matrix X. +* +* LDB (input) INTEGER +* The leading dimension of the array B. LDB >= max(1,N). +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -i, the i-th argument had an illegal value +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE + PARAMETER ( ONE = 1.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL UPPER + INTEGER J, K, KP + DOUBLE PRECISION AK, AKM1, AKM1K, BK, BKM1, DENOM +* .. +* .. External Functions .. + LOGICAL LSAME + EXTERNAL LSAME +* .. +* .. External Subroutines .. + EXTERNAL DGEMV, DGER, DSCAL, DSWAP, XERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. +* .. Executable Statements .. +* + INFO = 0 + UPPER = LSAME( UPLO, 'U' ) + IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( NRHS.LT.0 ) THEN + INFO = -3 + ELSE IF( LDA.LT.MAX( 1, N ) ) THEN + INFO = -5 + ELSE IF( LDB.LT.MAX( 1, N ) ) THEN + INFO = -8 + END IF + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'DSYTRS', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( N.EQ.0 .OR. NRHS.EQ.0 ) + $ RETURN +* + IF( UPPER ) THEN +* +* Solve A*X = B, where A = U*D*U'. +* +* First solve U*D*X = B, overwriting B with X. +* +* K is the main loop index, decreasing from N to 1 in steps of +* 1 or 2, depending on the size of the diagonal blocks. +* + K = N + 10 CONTINUE +* +* If K < 1, exit from loop. +* + IF( K.LT.1 ) + $ GO TO 30 +* + IF( IPIV( K ).GT.0 ) THEN +* +* 1 x 1 diagonal block +* +* Interchange rows K and IPIV(K). +* + KP = IPIV( K ) + IF( KP.NE.K ) + $ CALL DSWAP( NRHS, B( K, 1 ), LDB, B( KP, 1 ), LDB ) +* +* Multiply by inv(U(K)), where U(K) is the transformation +* stored in column K of A. +* + CALL DGER( K-1, NRHS, -ONE, A( 1, K ), 1, B( K, 1 ), LDB, + $ B( 1, 1 ), LDB ) +* +* Multiply by the inverse of the diagonal block. +* + CALL DSCAL( NRHS, ONE / A( K, K ), B( K, 1 ), LDB ) + K = K - 1 + ELSE +* +* 2 x 2 diagonal block +* +* Interchange rows K-1 and -IPIV(K). +* + KP = -IPIV( K ) + IF( KP.NE.K-1 ) + $ CALL DSWAP( NRHS, B( K-1, 1 ), LDB, B( KP, 1 ), LDB ) +* +* Multiply by inv(U(K)), where U(K) is the transformation +* stored in columns K-1 and K of A. +* + CALL DGER( K-2, NRHS, -ONE, A( 1, K ), 1, B( K, 1 ), LDB, + $ B( 1, 1 ), LDB ) + CALL DGER( K-2, NRHS, -ONE, A( 1, K-1 ), 1, B( K-1, 1 ), + $ LDB, B( 1, 1 ), LDB ) +* +* Multiply by the inverse of the diagonal block. +* + AKM1K = A( K-1, K ) + AKM1 = A( K-1, K-1 ) / AKM1K + AK = A( K, K ) / AKM1K + DENOM = AKM1*AK - ONE + DO 20 J = 1, NRHS + BKM1 = B( K-1, J ) / AKM1K + BK = B( K, J ) / AKM1K + B( K-1, J ) = ( AK*BKM1-BK ) / DENOM + B( K, J ) = ( AKM1*BK-BKM1 ) / DENOM + 20 CONTINUE + K = K - 2 + END IF +* + GO TO 10 + 30 CONTINUE +* +* Next solve U'*X = B, overwriting B with X. +* +* K is the main loop index, increasing from 1 to N in steps of +* 1 or 2, depending on the size of the diagonal blocks. +* + K = 1 + 40 CONTINUE +* +* If K > N, exit from loop. +* + IF( K.GT.N ) + $ GO TO 50 +* + IF( IPIV( K ).GT.0 ) THEN +* +* 1 x 1 diagonal block +* +* Multiply by inv(U'(K)), where U(K) is the transformation +* stored in column K of A. +* + CALL DGEMV( 'Transpose', K-1, NRHS, -ONE, B, LDB, A( 1, K ), + $ 1, ONE, B( K, 1 ), LDB ) +* +* Interchange rows K and IPIV(K). +* + KP = IPIV( K ) + IF( KP.NE.K ) + $ CALL DSWAP( NRHS, B( K, 1 ), LDB, B( KP, 1 ), LDB ) + K = K + 1 + ELSE +* +* 2 x 2 diagonal block +* +* Multiply by inv(U'(K+1)), where U(K+1) is the transformation +* stored in columns K and K+1 of A. +* + CALL DGEMV( 'Transpose', K-1, NRHS, -ONE, B, LDB, A( 1, K ), + $ 1, ONE, B( K, 1 ), LDB ) + CALL DGEMV( 'Transpose', K-1, NRHS, -ONE, B, LDB, + $ A( 1, K+1 ), 1, ONE, B( K+1, 1 ), LDB ) +* +* Interchange rows K and -IPIV(K). +* + KP = -IPIV( K ) + IF( KP.NE.K ) + $ CALL DSWAP( NRHS, B( K, 1 ), LDB, B( KP, 1 ), LDB ) + K = K + 2 + END IF +* + GO TO 40 + 50 CONTINUE +* + ELSE +* +* Solve A*X = B, where A = L*D*L'. +* +* First solve L*D*X = B, overwriting B with X. +* +* K is the main loop index, increasing from 1 to N in steps of +* 1 or 2, depending on the size of the diagonal blocks. +* + K = 1 + 60 CONTINUE +* +* If K > N, exit from loop. +* + IF( K.GT.N ) + $ GO TO 80 +* + IF( IPIV( K ).GT.0 ) THEN +* +* 1 x 1 diagonal block +* +* Interchange rows K and IPIV(K). +* + KP = IPIV( K ) + IF( KP.NE.K ) + $ CALL DSWAP( NRHS, B( K, 1 ), LDB, B( KP, 1 ), LDB ) +* +* Multiply by inv(L(K)), where L(K) is the transformation +* stored in column K of A. +* + IF( K.LT.N ) + $ CALL DGER( N-K, NRHS, -ONE, A( K+1, K ), 1, B( K, 1 ), + $ LDB, B( K+1, 1 ), LDB ) +* +* Multiply by the inverse of the diagonal block. +* + CALL DSCAL( NRHS, ONE / A( K, K ), B( K, 1 ), LDB ) + K = K + 1 + ELSE +* +* 2 x 2 diagonal block +* +* Interchange rows K+1 and -IPIV(K). +* + KP = -IPIV( K ) + IF( KP.NE.K+1 ) + $ CALL DSWAP( NRHS, B( K+1, 1 ), LDB, B( KP, 1 ), LDB ) +* +* Multiply by inv(L(K)), where L(K) is the transformation +* stored in columns K and K+1 of A. +* + IF( K.LT.N-1 ) THEN + CALL DGER( N-K-1, NRHS, -ONE, A( K+2, K ), 1, B( K, 1 ), + $ LDB, B( K+2, 1 ), LDB ) + CALL DGER( N-K-1, NRHS, -ONE, A( K+2, K+1 ), 1, + $ B( K+1, 1 ), LDB, B( K+2, 1 ), LDB ) + END IF +* +* Multiply by the inverse of the diagonal block. +* + AKM1K = A( K+1, K ) + AKM1 = A( K, K ) / AKM1K + AK = A( K+1, K+1 ) / AKM1K + DENOM = AKM1*AK - ONE + DO 70 J = 1, NRHS + BKM1 = B( K, J ) / AKM1K + BK = B( K+1, J ) / AKM1K + B( K, J ) = ( AK*BKM1-BK ) / DENOM + B( K+1, J ) = ( AKM1*BK-BKM1 ) / DENOM + 70 CONTINUE + K = K + 2 + END IF +* + GO TO 60 + 80 CONTINUE +* +* Next solve L'*X = B, overwriting B with X. +* +* K is the main loop index, decreasing from N to 1 in steps of +* 1 or 2, depending on the size of the diagonal blocks. +* + K = N + 90 CONTINUE +* +* If K < 1, exit from loop. +* + IF( K.LT.1 ) + $ GO TO 100 +* + IF( IPIV( K ).GT.0 ) THEN +* +* 1 x 1 diagonal block +* +* Multiply by inv(L'(K)), where L(K) is the transformation +* stored in column K of A. +* + IF( K.LT.N ) + $ CALL DGEMV( 'Transpose', N-K, NRHS, -ONE, B( K+1, 1 ), + $ LDB, A( K+1, K ), 1, ONE, B( K, 1 ), LDB ) +* +* Interchange rows K and IPIV(K). +* + KP = IPIV( K ) + IF( KP.NE.K ) + $ CALL DSWAP( NRHS, B( K, 1 ), LDB, B( KP, 1 ), LDB ) + K = K - 1 + ELSE +* +* 2 x 2 diagonal block +* +* Multiply by inv(L'(K-1)), where L(K-1) is the transformation +* stored in columns K-1 and K of A. +* + IF( K.LT.N ) THEN + CALL DGEMV( 'Transpose', N-K, NRHS, -ONE, B( K+1, 1 ), + $ LDB, A( K+1, K ), 1, ONE, B( K, 1 ), LDB ) + CALL DGEMV( 'Transpose', N-K, NRHS, -ONE, B( K+1, 1 ), + $ LDB, A( K+1, K-1 ), 1, ONE, B( K-1, 1 ), + $ LDB ) + END IF +* +* Interchange rows K and -IPIV(K). +* + KP = -IPIV( K ) + IF( KP.NE.K ) + $ CALL DSWAP( NRHS, B( K, 1 ), LDB, B( KP, 1 ), LDB ) + K = K - 2 + END IF +* + GO TO 90 + 100 CONTINUE + END IF +* + RETURN +* +* End of DSYTRS +* + END diff --git a/src/LAPACK/zheevx.f b/src/LAPACK/zheevx.f deleted file mode 100644 index 4c378ce..0000000 --- a/src/LAPACK/zheevx.f +++ /dev/null @@ -1,439 +0,0 @@ - SUBROUTINE ZHEEVX( JOBZ, RANGE, UPLO, N, A, LDA, VL, VU, IL, IU, - $ ABSTOL, M, W, Z, LDZ, WORK, LWORK, RWORK, - $ IWORK, IFAIL, INFO ) -* -* -- LAPACK driver routine (version 3.1) -- -* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. -* November 2006 -* -* .. Scalar Arguments .. - CHARACTER JOBZ, RANGE, UPLO - INTEGER IL, INFO, IU, LDA, LDZ, LWORK, M, N - DOUBLE PRECISION ABSTOL, VL, VU -* .. -* .. Array Arguments .. - INTEGER IFAIL( * ), IWORK( * ) - DOUBLE PRECISION RWORK( * ), W( * ) - COMPLEX*16 A( LDA, * ), WORK( * ), Z( LDZ, * ) -* .. -* -* Purpose -* ======= -* -* ZHEEVX computes selected eigenvalues and, optionally, eigenvectors -* of a complex Hermitian matrix A. Eigenvalues and eigenvectors can -* be selected by specifying either a range of values or a range of -* indices for the desired eigenvalues. -* -* Arguments -* ========= -* -* JOBZ (input) CHARACTER*1 -* = 'N': Compute eigenvalues only; -* = 'V': Compute eigenvalues and eigenvectors. -* -* RANGE (input) CHARACTER*1 -* = 'A': all eigenvalues will be found. -* = 'V': all eigenvalues in the half-open interval (VL,VU] -* will be found. -* = 'I': the IL-th through IU-th eigenvalues will be found. -* -* UPLO (input) CHARACTER*1 -* = 'U': Upper triangle of A is stored; -* = 'L': Lower triangle of A is stored. -* -* N (input) INTEGER -* The order of the matrix A. N >= 0. -* -* A (input/output) COMPLEX*16 array, dimension (LDA, N) -* On entry, the Hermitian matrix A. If UPLO = 'U', the -* leading N-by-N upper triangular part of A contains the -* upper triangular part of the matrix A. If UPLO = 'L', -* the leading N-by-N lower triangular part of A contains -* the lower triangular part of the matrix A. -* On exit, the lower triangle (if UPLO='L') or the upper -* triangle (if UPLO='U') of A, including the diagonal, is -* destroyed. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(1,N). -* -* VL (input) DOUBLE PRECISION -* VU (input) DOUBLE PRECISION -* If RANGE='V', the lower and upper bounds of the interval to -* be searched for eigenvalues. VL < VU. -* Not referenced if RANGE = 'A' or 'I'. -* -* IL (input) INTEGER -* IU (input) INTEGER -* If RANGE='I', the indices (in ascending order) of the -* smallest and largest eigenvalues to be returned. -* 1 <= IL <= IU <= N, if N > 0; IL = 1 and IU = 0 if N = 0. -* Not referenced if RANGE = 'A' or 'V'. -* -* ABSTOL (input) DOUBLE PRECISION -* The absolute error tolerance for the eigenvalues. -* An approximate eigenvalue is accepted as converged -* when it is determined to lie in an interval [a,b] -* of width less than or equal to -* -* ABSTOL + EPS * max( |a|,|b| ) , -* -* where EPS is the machine precision. If ABSTOL is less than -* or equal to zero, then EPS*|T| will be used in its place, -* where |T| is the 1-norm of the tridiagonal matrix obtained -* by reducing A to tridiagonal form. -* -* Eigenvalues will be computed most accurately when ABSTOL is -* set to twice the underflow threshold 2*DLAMCH('S'), not zero. -* If this routine returns with INFO>0, indicating that some -* eigenvectors did not converge, try setting ABSTOL to -* 2*DLAMCH('S'). -* -* See "Computing Small Singular Values of Bidiagonal Matrices -* with Guaranteed High Relative Accuracy," by Demmel and -* Kahan, LAPACK Working Note #3. -* -* M (output) INTEGER -* The total number of eigenvalues found. 0 <= M <= N. -* If RANGE = 'A', M = N, and if RANGE = 'I', M = IU-IL+1. -* -* W (output) DOUBLE PRECISION array, dimension (N) -* On normal exit, the first M elements contain the selected -* eigenvalues in ascending order. -* -* Z (output) COMPLEX*16 array, dimension (LDZ, max(1,M)) -* If JOBZ = 'V', then if INFO = 0, the first M columns of Z -* contain the orthonormal eigenvectors of the matrix A -* corresponding to the selected eigenvalues, with the i-th -* column of Z holding the eigenvector associated with W(i). -* If an eigenvector fails to converge, then that column of Z -* contains the latest approximation to the eigenvector, and the -* index of the eigenvector is returned in IFAIL. -* If JOBZ = 'N', then Z is not referenced. -* Note: the user must ensure that at least max(1,M) columns are -* supplied in the array Z; if RANGE = 'V', the exact value of M -* is not known in advance and an upper bound must be used. -* -* LDZ (input) INTEGER -* The leading dimension of the array Z. LDZ >= 1, and if -* JOBZ = 'V', LDZ >= max(1,N). -* -* WORK (workspace/output) COMPLEX*16 array, dimension (MAX(1,LWORK)) -* On exit, if INFO = 0, WORK(1) returns the optimal LWORK. -* -* LWORK (input) INTEGER -* The length of the array WORK. LWORK >= 1, when N <= 1; -* otherwise 2*N. -* For optimal efficiency, LWORK >= (NB+1)*N, -* where NB is the max of the blocksize for ZHETRD and for -* ZUNMTR as returned by ILAENV. -* -* If LWORK = -1, then a workspace query is assumed; the routine -* only calculates the optimal size of the WORK array, returns -* this value as the first entry of the WORK array, and no error -* message related to LWORK is issued by XERBLA. -* -* RWORK (workspace) DOUBLE PRECISION array, dimension (7*N) -* -* IWORK (workspace) INTEGER array, dimension (5*N) -* -* IFAIL (output) INTEGER array, dimension (N) -* If JOBZ = 'V', then if INFO = 0, the first M elements of -* IFAIL are zero. If INFO > 0, then IFAIL contains the -* indices of the eigenvectors that failed to converge. -* If JOBZ = 'N', then IFAIL is not referenced. -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -i, the i-th argument had an illegal value -* > 0: if INFO = i, then i eigenvectors failed to converge. -* Their indices are stored in array IFAIL. -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ZERO, ONE - PARAMETER ( ZERO = 0.0D+0, ONE = 1.0D+0 ) - COMPLEX*16 CONE - PARAMETER ( CONE = ( 1.0D+0, 0.0D+0 ) ) -* .. -* .. Local Scalars .. - LOGICAL ALLEIG, INDEIG, LOWER, LQUERY, TEST, VALEIG, - $ WANTZ - CHARACTER ORDER - INTEGER I, IINFO, IMAX, INDD, INDE, INDEE, INDIBL, - $ INDISP, INDIWK, INDRWK, INDTAU, INDWRK, ISCALE, - $ ITMP1, J, JJ, LLWORK, LWKMIN, LWKOPT, NB, - $ NSPLIT - DOUBLE PRECISION ABSTLL, ANRM, BIGNUM, EPS, RMAX, RMIN, SAFMIN, - $ SIGMA, SMLNUM, TMP1, VLL, VUU -* .. -* .. External Functions .. - LOGICAL LSAME - INTEGER ILAENV - DOUBLE PRECISION DLAMCH, ZLANHE - EXTERNAL LSAME, ILAENV, DLAMCH, ZLANHE -* .. -* .. External Subroutines .. - EXTERNAL DCOPY, DSCAL, DSTEBZ, DSTERF, XERBLA, ZDSCAL, - $ ZHETRD, ZLACPY, ZSTEIN, ZSTEQR, ZSWAP, ZUNGTR, - $ ZUNMTR -* .. -* .. Intrinsic Functions .. - INTRINSIC DBLE, MAX, MIN, SQRT -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - LOWER = LSAME( UPLO, 'L' ) - WANTZ = LSAME( JOBZ, 'V' ) - ALLEIG = LSAME( RANGE, 'A' ) - VALEIG = LSAME( RANGE, 'V' ) - INDEIG = LSAME( RANGE, 'I' ) - LQUERY = ( LWORK.EQ.-1 ) -* - INFO = 0 - IF( .NOT.( WANTZ .OR. LSAME( JOBZ, 'N' ) ) ) THEN - INFO = -1 - ELSE IF( .NOT.( ALLEIG .OR. VALEIG .OR. INDEIG ) ) THEN - INFO = -2 - ELSE IF( .NOT.( LOWER .OR. LSAME( UPLO, 'U' ) ) ) THEN - INFO = -3 - ELSE IF( N.LT.0 ) THEN - INFO = -4 - ELSE IF( LDA.LT.MAX( 1, N ) ) THEN - INFO = -6 - ELSE - IF( VALEIG ) THEN - IF( N.GT.0 .AND. VU.LE.VL ) - $ INFO = -8 - ELSE IF( INDEIG ) THEN - IF( IL.LT.1 .OR. IL.GT.MAX( 1, N ) ) THEN - INFO = -9 - ELSE IF( IU.LT.MIN( N, IL ) .OR. IU.GT.N ) THEN - INFO = -10 - END IF - END IF - END IF - IF( INFO.EQ.0 ) THEN - IF( LDZ.LT.1 .OR. ( WANTZ .AND. LDZ.LT.N ) ) THEN - INFO = -15 - END IF - END IF -* - IF( INFO.EQ.0 ) THEN - IF( N.LE.1 ) THEN - LWKMIN = 1 - WORK( 1 ) = LWKMIN - ELSE - LWKMIN = 2*N - NB = ILAENV( 1, 'ZHETRD', UPLO, N, -1, -1, -1 ) - NB = MAX( NB, ILAENV( 1, 'ZUNMTR', UPLO, N, -1, -1, -1 ) ) - LWKOPT = MAX( 1, ( NB + 1 )*N ) - WORK( 1 ) = LWKOPT - END IF -* - IF( LWORK.LT.MAX( 1, 2*N ) .AND. .NOT.LQUERY ) - $ INFO = -17 - END IF -* - IF( INFO.NE.0 ) THEN - CALL XERBLA( 'ZHEEVX', -INFO ) - RETURN - ELSE IF( LQUERY ) THEN - RETURN - END IF -* -* Quick return if possible -* - M = 0 - IF( N.EQ.0 ) THEN - RETURN - END IF -* - IF( N.EQ.1 ) THEN - IF( ALLEIG .OR. INDEIG ) THEN - M = 1 - W( 1 ) = A( 1, 1 ) - ELSE IF( VALEIG ) THEN - IF( VL.LT.DBLE( A( 1, 1 ) ) .AND. VU.GE.DBLE( A( 1, 1 ) ) ) - $ THEN - M = 1 - W( 1 ) = A( 1, 1 ) - END IF - END IF - IF( WANTZ ) - $ Z( 1, 1 ) = CONE - RETURN - END IF -* -* Get machine constants. -* - SAFMIN = DLAMCH( 'Safe minimum' ) - EPS = DLAMCH( 'Precision' ) - SMLNUM = SAFMIN / EPS - BIGNUM = ONE / SMLNUM - RMIN = SQRT( SMLNUM ) - RMAX = MIN( SQRT( BIGNUM ), ONE / SQRT( SQRT( SAFMIN ) ) ) -* -* Scale matrix to allowable range, if necessary. -* - ISCALE = 0 - ABSTLL = ABSTOL - IF( VALEIG ) THEN - VLL = VL - VUU = VU - END IF - ANRM = ZLANHE( 'M', UPLO, N, A, LDA, RWORK ) - IF( ANRM.GT.ZERO .AND. ANRM.LT.RMIN ) THEN - ISCALE = 1 - SIGMA = RMIN / ANRM - ELSE IF( ANRM.GT.RMAX ) THEN - ISCALE = 1 - SIGMA = RMAX / ANRM - END IF - IF( ISCALE.EQ.1 ) THEN - IF( LOWER ) THEN - DO 10 J = 1, N - CALL ZDSCAL( N-J+1, SIGMA, A( J, J ), 1 ) - 10 CONTINUE - ELSE - DO 20 J = 1, N - CALL ZDSCAL( J, SIGMA, A( 1, J ), 1 ) - 20 CONTINUE - END IF - IF( ABSTOL.GT.0 ) - $ ABSTLL = ABSTOL*SIGMA - IF( VALEIG ) THEN - VLL = VL*SIGMA - VUU = VU*SIGMA - END IF - END IF -* -* Call ZHETRD to reduce Hermitian matrix to tridiagonal form. -* - INDD = 1 - INDE = INDD + N - INDRWK = INDE + N - INDTAU = 1 - INDWRK = INDTAU + N - LLWORK = LWORK - INDWRK + 1 - CALL ZHETRD( UPLO, N, A, LDA, RWORK( INDD ), RWORK( INDE ), - $ WORK( INDTAU ), WORK( INDWRK ), LLWORK, IINFO ) -* -* If all eigenvalues are desired and ABSTOL is less than or equal to -* zero, then call DSTERF or ZUNGTR and ZSTEQR. If this fails for -* some eigenvalue, then try DSTEBZ. -* - TEST = .FALSE. - IF( INDEIG ) THEN - IF( IL.EQ.1 .AND. IU.EQ.N ) THEN - TEST = .TRUE. - END IF - END IF - IF( ( ALLEIG .OR. TEST ) .AND. ( ABSTOL.LE.ZERO ) ) THEN - CALL DCOPY( N, RWORK( INDD ), 1, W, 1 ) - INDEE = INDRWK + 2*N - IF( .NOT.WANTZ ) THEN - CALL DCOPY( N-1, RWORK( INDE ), 1, RWORK( INDEE ), 1 ) - CALL DSTERF( N, W, RWORK( INDEE ), INFO ) - ELSE - CALL ZLACPY( 'A', N, N, A, LDA, Z, LDZ ) - CALL ZUNGTR( UPLO, N, Z, LDZ, WORK( INDTAU ), - $ WORK( INDWRK ), LLWORK, IINFO ) - CALL DCOPY( N-1, RWORK( INDE ), 1, RWORK( INDEE ), 1 ) - CALL ZSTEQR( JOBZ, N, W, RWORK( INDEE ), Z, LDZ, - $ RWORK( INDRWK ), INFO ) - IF( INFO.EQ.0 ) THEN - DO 30 I = 1, N - IFAIL( I ) = 0 - 30 CONTINUE - END IF - END IF - IF( INFO.EQ.0 ) THEN - M = N - GO TO 40 - END IF - INFO = 0 - END IF -* -* Otherwise, call DSTEBZ and, if eigenvectors are desired, ZSTEIN. -* - IF( WANTZ ) THEN - ORDER = 'B' - ELSE - ORDER = 'E' - END IF - INDIBL = 1 - INDISP = INDIBL + N - INDIWK = INDISP + N - CALL DSTEBZ( RANGE, ORDER, N, VLL, VUU, IL, IU, ABSTLL, - $ RWORK( INDD ), RWORK( INDE ), M, NSPLIT, W, - $ IWORK( INDIBL ), IWORK( INDISP ), RWORK( INDRWK ), - $ IWORK( INDIWK ), INFO ) -* - IF( WANTZ ) THEN - CALL ZSTEIN( N, RWORK( INDD ), RWORK( INDE ), M, W, - $ IWORK( INDIBL ), IWORK( INDISP ), Z, LDZ, - $ RWORK( INDRWK ), IWORK( INDIWK ), IFAIL, INFO ) -* -* Apply unitary matrix used in reduction to tridiagonal -* form to eigenvectors returned by ZSTEIN. -* - CALL ZUNMTR( 'L', UPLO, 'N', N, M, A, LDA, WORK( INDTAU ), Z, - $ LDZ, WORK( INDWRK ), LLWORK, IINFO ) - END IF -* -* If matrix was scaled, then rescale eigenvalues appropriately. -* - 40 CONTINUE - IF( ISCALE.EQ.1 ) THEN - IF( INFO.EQ.0 ) THEN - IMAX = M - ELSE - IMAX = INFO - 1 - END IF - CALL DSCAL( IMAX, ONE / SIGMA, W, 1 ) - END IF -* -* If eigenvalues are not in order, then sort them, along with -* eigenvectors. -* - IF( WANTZ ) THEN - DO 60 J = 1, M - 1 - I = 0 - TMP1 = W( J ) - DO 50 JJ = J + 1, M - IF( W( JJ ).LT.TMP1 ) THEN - I = JJ - TMP1 = W( JJ ) - END IF - 50 CONTINUE -* - IF( I.NE.0 ) THEN - ITMP1 = IWORK( INDIBL+I-1 ) - W( I ) = W( J ) - IWORK( INDIBL+I-1 ) = IWORK( INDIBL+J-1 ) - W( J ) = TMP1 - IWORK( INDIBL+J-1 ) = ITMP1 - CALL ZSWAP( N, Z( 1, I ), 1, Z( 1, J ), 1 ) - IF( INFO.NE.0 ) THEN - ITMP1 = IFAIL( I ) - IFAIL( I ) = IFAIL( J ) - IFAIL( J ) = ITMP1 - END IF - END IF - 60 CONTINUE - END IF -* -* Set WORK(1) to optimal complex workspace size. -* - WORK( 1 ) = LWKOPT -* - RETURN -* -* End of ZHEEVX -* - END diff --git a/src/LAPACK/zhegs2.f b/src/LAPACK/zhegs2.f deleted file mode 100644 index 3b2141d..0000000 --- a/src/LAPACK/zhegs2.f +++ /dev/null @@ -1,224 +0,0 @@ - SUBROUTINE ZHEGS2( ITYPE, UPLO, N, A, LDA, B, LDB, INFO ) -* -* -- LAPACK routine (version 3.1) -- -* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. -* November 2006 -* -* .. Scalar Arguments .. - CHARACTER UPLO - INTEGER INFO, ITYPE, LDA, LDB, N -* .. -* .. Array Arguments .. - COMPLEX*16 A( LDA, * ), B( LDB, * ) -* .. -* -* Purpose -* ======= -* -* ZHEGS2 reduces a complex Hermitian-definite generalized -* eigenproblem to standard form. -* -* If ITYPE = 1, the problem is A*x = lambda*B*x, -* and A is overwritten by inv(U')*A*inv(U) or inv(L)*A*inv(L') -* -* If ITYPE = 2 or 3, the problem is A*B*x = lambda*x or -* B*A*x = lambda*x, and A is overwritten by U*A*U` or L'*A*L. -* -* B must have been previously factorized as U'*U or L*L' by ZPOTRF. -* -* Arguments -* ========= -* -* ITYPE (input) INTEGER -* = 1: compute inv(U')*A*inv(U) or inv(L)*A*inv(L'); -* = 2 or 3: compute U*A*U' or L'*A*L. -* -* UPLO (input) CHARACTER*1 -* Specifies whether the upper or lower triangular part of the -* Hermitian matrix A is stored, and how B has been factorized. -* = 'U': Upper triangular -* = 'L': Lower triangular -* -* N (input) INTEGER -* The order of the matrices A and B. N >= 0. -* -* A (input/output) COMPLEX*16 array, dimension (LDA,N) -* On entry, the Hermitian matrix A. If UPLO = 'U', the leading -* n by n upper triangular part of A contains the upper -* triangular part of the matrix A, and the strictly lower -* triangular part of A is not referenced. If UPLO = 'L', the -* leading n by n lower triangular part of A contains the lower -* triangular part of the matrix A, and the strictly upper -* triangular part of A is not referenced. -* -* On exit, if INFO = 0, the transformed matrix, stored in the -* same format as A. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(1,N). -* -* B (input) COMPLEX*16 array, dimension (LDB,N) -* The triangular factor from the Cholesky factorization of B, -* as returned by ZPOTRF. -* -* LDB (input) INTEGER -* The leading dimension of the array B. LDB >= max(1,N). -* -* INFO (output) INTEGER -* = 0: successful exit. -* < 0: if INFO = -i, the i-th argument had an illegal value. -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE, HALF - PARAMETER ( ONE = 1.0D+0, HALF = 0.5D+0 ) - COMPLEX*16 CONE - PARAMETER ( CONE = ( 1.0D+0, 0.0D+0 ) ) -* .. -* .. Local Scalars .. - LOGICAL UPPER - INTEGER K - DOUBLE PRECISION AKK, BKK - COMPLEX*16 CT -* .. -* .. External Subroutines .. - EXTERNAL XERBLA, ZAXPY, ZDSCAL, ZHER2, ZLACGV, ZTRMV, - $ ZTRSV -* .. -* .. Intrinsic Functions .. - INTRINSIC MAX -* .. -* .. External Functions .. - LOGICAL LSAME - EXTERNAL LSAME -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - INFO = 0 - UPPER = LSAME( UPLO, 'U' ) - IF( ITYPE.LT.1 .OR. ITYPE.GT.3 ) THEN - INFO = -1 - ELSE IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN - INFO = -2 - ELSE IF( N.LT.0 ) THEN - INFO = -3 - ELSE IF( LDA.LT.MAX( 1, N ) ) THEN - INFO = -5 - ELSE IF( LDB.LT.MAX( 1, N ) ) THEN - INFO = -7 - END IF - IF( INFO.NE.0 ) THEN - CALL XERBLA( 'ZHEGS2', -INFO ) - RETURN - END IF -* - IF( ITYPE.EQ.1 ) THEN - IF( UPPER ) THEN -* -* Compute inv(U')*A*inv(U) -* - DO 10 K = 1, N -* -* Update the upper triangle of A(k:n,k:n) -* - AKK = A( K, K ) - BKK = B( K, K ) - AKK = AKK / BKK**2 - A( K, K ) = AKK - IF( K.LT.N ) THEN - CALL ZDSCAL( N-K, ONE / BKK, A( K, K+1 ), LDA ) - CT = -HALF*AKK - CALL ZLACGV( N-K, A( K, K+1 ), LDA ) - CALL ZLACGV( N-K, B( K, K+1 ), LDB ) - CALL ZAXPY( N-K, CT, B( K, K+1 ), LDB, A( K, K+1 ), - $ LDA ) - CALL ZHER2( UPLO, N-K, -CONE, A( K, K+1 ), LDA, - $ B( K, K+1 ), LDB, A( K+1, K+1 ), LDA ) - CALL ZAXPY( N-K, CT, B( K, K+1 ), LDB, A( K, K+1 ), - $ LDA ) - CALL ZLACGV( N-K, B( K, K+1 ), LDB ) - CALL ZTRSV( UPLO, 'Conjugate transpose', 'Non-unit', - $ N-K, B( K+1, K+1 ), LDB, A( K, K+1 ), - $ LDA ) - CALL ZLACGV( N-K, A( K, K+1 ), LDA ) - END IF - 10 CONTINUE - ELSE -* -* Compute inv(L)*A*inv(L') -* - DO 20 K = 1, N -* -* Update the lower triangle of A(k:n,k:n) -* - AKK = A( K, K ) - BKK = B( K, K ) - AKK = AKK / BKK**2 - A( K, K ) = AKK - IF( K.LT.N ) THEN - CALL ZDSCAL( N-K, ONE / BKK, A( K+1, K ), 1 ) - CT = -HALF*AKK - CALL ZAXPY( N-K, CT, B( K+1, K ), 1, A( K+1, K ), 1 ) - CALL ZHER2( UPLO, N-K, -CONE, A( K+1, K ), 1, - $ B( K+1, K ), 1, A( K+1, K+1 ), LDA ) - CALL ZAXPY( N-K, CT, B( K+1, K ), 1, A( K+1, K ), 1 ) - CALL ZTRSV( UPLO, 'No transpose', 'Non-unit', N-K, - $ B( K+1, K+1 ), LDB, A( K+1, K ), 1 ) - END IF - 20 CONTINUE - END IF - ELSE - IF( UPPER ) THEN -* -* Compute U*A*U' -* - DO 30 K = 1, N -* -* Update the upper triangle of A(1:k,1:k) -* - AKK = A( K, K ) - BKK = B( K, K ) - CALL ZTRMV( UPLO, 'No transpose', 'Non-unit', K-1, B, - $ LDB, A( 1, K ), 1 ) - CT = HALF*AKK - CALL ZAXPY( K-1, CT, B( 1, K ), 1, A( 1, K ), 1 ) - CALL ZHER2( UPLO, K-1, CONE, A( 1, K ), 1, B( 1, K ), 1, - $ A, LDA ) - CALL ZAXPY( K-1, CT, B( 1, K ), 1, A( 1, K ), 1 ) - CALL ZDSCAL( K-1, BKK, A( 1, K ), 1 ) - A( K, K ) = AKK*BKK**2 - 30 CONTINUE - ELSE -* -* Compute L'*A*L -* - DO 40 K = 1, N -* -* Update the lower triangle of A(1:k,1:k) -* - AKK = A( K, K ) - BKK = B( K, K ) - CALL ZLACGV( K-1, A( K, 1 ), LDA ) - CALL ZTRMV( UPLO, 'Conjugate transpose', 'Non-unit', K-1, - $ B, LDB, A( K, 1 ), LDA ) - CT = HALF*AKK - CALL ZLACGV( K-1, B( K, 1 ), LDB ) - CALL ZAXPY( K-1, CT, B( K, 1 ), LDB, A( K, 1 ), LDA ) - CALL ZHER2( UPLO, K-1, CONE, A( K, 1 ), LDA, B( K, 1 ), - $ LDB, A, LDA ) - CALL ZAXPY( K-1, CT, B( K, 1 ), LDB, A( K, 1 ), LDA ) - CALL ZLACGV( K-1, B( K, 1 ), LDB ) - CALL ZDSCAL( K-1, BKK, A( K, 1 ), LDA ) - CALL ZLACGV( K-1, A( K, 1 ), LDA ) - A( K, K ) = AKK*BKK**2 - 40 CONTINUE - END IF - END IF - RETURN -* -* End of ZHEGS2 -* - END diff --git a/src/LAPACK/zhegst.f b/src/LAPACK/zhegst.f deleted file mode 100644 index 0d50d36..0000000 --- a/src/LAPACK/zhegst.f +++ /dev/null @@ -1,259 +0,0 @@ - SUBROUTINE ZHEGST( ITYPE, UPLO, N, A, LDA, B, LDB, INFO ) -* -* -- LAPACK routine (version 3.1) -- -* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. -* November 2006 -* -* .. Scalar Arguments .. - CHARACTER UPLO - INTEGER INFO, ITYPE, LDA, LDB, N -* .. -* .. Array Arguments .. - COMPLEX*16 A( LDA, * ), B( LDB, * ) -* .. -* -* Purpose -* ======= -* -* ZHEGST reduces a complex Hermitian-definite generalized -* eigenproblem to standard form. -* -* If ITYPE = 1, the problem is A*x = lambda*B*x, -* and A is overwritten by inv(U**H)*A*inv(U) or inv(L)*A*inv(L**H) -* -* If ITYPE = 2 or 3, the problem is A*B*x = lambda*x or -* B*A*x = lambda*x, and A is overwritten by U*A*U**H or L**H*A*L. -* -* B must have been previously factorized as U**H*U or L*L**H by ZPOTRF. -* -* Arguments -* ========= -* -* ITYPE (input) INTEGER -* = 1: compute inv(U**H)*A*inv(U) or inv(L)*A*inv(L**H); -* = 2 or 3: compute U*A*U**H or L**H*A*L. -* -* UPLO (input) CHARACTER*1 -* = 'U': Upper triangle of A is stored and B is factored as -* U**H*U; -* = 'L': Lower triangle of A is stored and B is factored as -* L*L**H. -* -* N (input) INTEGER -* The order of the matrices A and B. N >= 0. -* -* A (input/output) COMPLEX*16 array, dimension (LDA,N) -* On entry, the Hermitian matrix A. If UPLO = 'U', the leading -* N-by-N upper triangular part of A contains the upper -* triangular part of the matrix A, and the strictly lower -* triangular part of A is not referenced. If UPLO = 'L', the -* leading N-by-N lower triangular part of A contains the lower -* triangular part of the matrix A, and the strictly upper -* triangular part of A is not referenced. -* -* On exit, if INFO = 0, the transformed matrix, stored in the -* same format as A. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(1,N). -* -* B (input) COMPLEX*16 array, dimension (LDB,N) -* The triangular factor from the Cholesky factorization of B, -* as returned by ZPOTRF. -* -* LDB (input) INTEGER -* The leading dimension of the array B. LDB >= max(1,N). -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -i, the i-th argument had an illegal value -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE - PARAMETER ( ONE = 1.0D+0 ) - COMPLEX*16 CONE, HALF - PARAMETER ( CONE = ( 1.0D+0, 0.0D+0 ), - $ HALF = ( 0.5D+0, 0.0D+0 ) ) -* .. -* .. Local Scalars .. - LOGICAL UPPER - INTEGER K, KB, NB -* .. -* .. External Subroutines .. - EXTERNAL XERBLA, ZHEGS2, ZHEMM, ZHER2K, ZTRMM, ZTRSM -* .. -* .. Intrinsic Functions .. - INTRINSIC MAX, MIN -* .. -* .. External Functions .. - LOGICAL LSAME - INTEGER ILAENV - EXTERNAL LSAME, ILAENV -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - INFO = 0 - UPPER = LSAME( UPLO, 'U' ) - IF( ITYPE.LT.1 .OR. ITYPE.GT.3 ) THEN - INFO = -1 - ELSE IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN - INFO = -2 - ELSE IF( N.LT.0 ) THEN - INFO = -3 - ELSE IF( LDA.LT.MAX( 1, N ) ) THEN - INFO = -5 - ELSE IF( LDB.LT.MAX( 1, N ) ) THEN - INFO = -7 - END IF - IF( INFO.NE.0 ) THEN - CALL XERBLA( 'ZHEGST', -INFO ) - RETURN - END IF -* -* Quick return if possible -* - IF( N.EQ.0 ) - $ RETURN -* -* Determine the block size for this environment. -* - NB = ILAENV( 1, 'ZHEGST', UPLO, N, -1, -1, -1 ) -* - IF( NB.LE.1 .OR. NB.GE.N ) THEN -* -* Use unblocked code -* - CALL ZHEGS2( ITYPE, UPLO, N, A, LDA, B, LDB, INFO ) - ELSE -* -* Use blocked code -* - IF( ITYPE.EQ.1 ) THEN - IF( UPPER ) THEN -* -* Compute inv(U')*A*inv(U) -* - DO 10 K = 1, N, NB - KB = MIN( N-K+1, NB ) -* -* Update the upper triangle of A(k:n,k:n) -* - CALL ZHEGS2( ITYPE, UPLO, KB, A( K, K ), LDA, - $ B( K, K ), LDB, INFO ) - IF( K+KB.LE.N ) THEN - CALL ZTRSM( 'Left', UPLO, 'Conjugate transpose', - $ 'Non-unit', KB, N-K-KB+1, CONE, - $ B( K, K ), LDB, A( K, K+KB ), LDA ) - CALL ZHEMM( 'Left', UPLO, KB, N-K-KB+1, -HALF, - $ A( K, K ), LDA, B( K, K+KB ), LDB, - $ CONE, A( K, K+KB ), LDA ) - CALL ZHER2K( UPLO, 'Conjugate transpose', N-K-KB+1, - $ KB, -CONE, A( K, K+KB ), LDA, - $ B( K, K+KB ), LDB, ONE, - $ A( K+KB, K+KB ), LDA ) - CALL ZHEMM( 'Left', UPLO, KB, N-K-KB+1, -HALF, - $ A( K, K ), LDA, B( K, K+KB ), LDB, - $ CONE, A( K, K+KB ), LDA ) - CALL ZTRSM( 'Right', UPLO, 'No transpose', - $ 'Non-unit', KB, N-K-KB+1, CONE, - $ B( K+KB, K+KB ), LDB, A( K, K+KB ), - $ LDA ) - END IF - 10 CONTINUE - ELSE -* -* Compute inv(L)*A*inv(L') -* - DO 20 K = 1, N, NB - KB = MIN( N-K+1, NB ) -* -* Update the lower triangle of A(k:n,k:n) -* - CALL ZHEGS2( ITYPE, UPLO, KB, A( K, K ), LDA, - $ B( K, K ), LDB, INFO ) - IF( K+KB.LE.N ) THEN - CALL ZTRSM( 'Right', UPLO, 'Conjugate transpose', - $ 'Non-unit', N-K-KB+1, KB, CONE, - $ B( K, K ), LDB, A( K+KB, K ), LDA ) - CALL ZHEMM( 'Right', UPLO, N-K-KB+1, KB, -HALF, - $ A( K, K ), LDA, B( K+KB, K ), LDB, - $ CONE, A( K+KB, K ), LDA ) - CALL ZHER2K( UPLO, 'No transpose', N-K-KB+1, KB, - $ -CONE, A( K+KB, K ), LDA, - $ B( K+KB, K ), LDB, ONE, - $ A( K+KB, K+KB ), LDA ) - CALL ZHEMM( 'Right', UPLO, N-K-KB+1, KB, -HALF, - $ A( K, K ), LDA, B( K+KB, K ), LDB, - $ CONE, A( K+KB, K ), LDA ) - CALL ZTRSM( 'Left', UPLO, 'No transpose', - $ 'Non-unit', N-K-KB+1, KB, CONE, - $ B( K+KB, K+KB ), LDB, A( K+KB, K ), - $ LDA ) - END IF - 20 CONTINUE - END IF - ELSE - IF( UPPER ) THEN -* -* Compute U*A*U' -* - DO 30 K = 1, N, NB - KB = MIN( N-K+1, NB ) -* -* Update the upper triangle of A(1:k+kb-1,1:k+kb-1) -* - CALL ZTRMM( 'Left', UPLO, 'No transpose', 'Non-unit', - $ K-1, KB, CONE, B, LDB, A( 1, K ), LDA ) - CALL ZHEMM( 'Right', UPLO, K-1, KB, HALF, A( K, K ), - $ LDA, B( 1, K ), LDB, CONE, A( 1, K ), - $ LDA ) - CALL ZHER2K( UPLO, 'No transpose', K-1, KB, CONE, - $ A( 1, K ), LDA, B( 1, K ), LDB, ONE, A, - $ LDA ) - CALL ZHEMM( 'Right', UPLO, K-1, KB, HALF, A( K, K ), - $ LDA, B( 1, K ), LDB, CONE, A( 1, K ), - $ LDA ) - CALL ZTRMM( 'Right', UPLO, 'Conjugate transpose', - $ 'Non-unit', K-1, KB, CONE, B( K, K ), LDB, - $ A( 1, K ), LDA ) - CALL ZHEGS2( ITYPE, UPLO, KB, A( K, K ), LDA, - $ B( K, K ), LDB, INFO ) - 30 CONTINUE - ELSE -* -* Compute L'*A*L -* - DO 40 K = 1, N, NB - KB = MIN( N-K+1, NB ) -* -* Update the lower triangle of A(1:k+kb-1,1:k+kb-1) -* - CALL ZTRMM( 'Right', UPLO, 'No transpose', 'Non-unit', - $ KB, K-1, CONE, B, LDB, A( K, 1 ), LDA ) - CALL ZHEMM( 'Left', UPLO, KB, K-1, HALF, A( K, K ), - $ LDA, B( K, 1 ), LDB, CONE, A( K, 1 ), - $ LDA ) - CALL ZHER2K( UPLO, 'Conjugate transpose', K-1, KB, - $ CONE, A( K, 1 ), LDA, B( K, 1 ), LDB, - $ ONE, A, LDA ) - CALL ZHEMM( 'Left', UPLO, KB, K-1, HALF, A( K, K ), - $ LDA, B( K, 1 ), LDB, CONE, A( K, 1 ), - $ LDA ) - CALL ZTRMM( 'Left', UPLO, 'Conjugate transpose', - $ 'Non-unit', KB, K-1, CONE, B( K, K ), LDB, - $ A( K, 1 ), LDA ) - CALL ZHEGS2( ITYPE, UPLO, KB, A( K, K ), LDA, - $ B( K, K ), LDB, INFO ) - 40 CONTINUE - END IF - END IF - END IF - RETURN -* -* End of ZHEGST -* - END diff --git a/src/LAPACK/zhegvx.f b/src/LAPACK/zhegvx.f deleted file mode 100644 index f810c41..0000000 --- a/src/LAPACK/zhegvx.f +++ /dev/null @@ -1,336 +0,0 @@ - SUBROUTINE ZHEGVX( ITYPE, JOBZ, RANGE, UPLO, N, A, LDA, B, LDB, - $ VL, VU, IL, IU, ABSTOL, M, W, Z, LDZ, WORK, - $ LWORK, RWORK, IWORK, IFAIL, INFO ) -* -* -- LAPACK driver routine (version 3.1) -- -* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. -* November 2006 -* -* .. Scalar Arguments .. - CHARACTER JOBZ, RANGE, UPLO - INTEGER IL, INFO, ITYPE, IU, LDA, LDB, LDZ, LWORK, M, N - DOUBLE PRECISION ABSTOL, VL, VU -* .. -* .. Array Arguments .. - INTEGER IFAIL( * ), IWORK( * ) - DOUBLE PRECISION RWORK( * ), W( * ) - COMPLEX*16 A( LDA, * ), B( LDB, * ), WORK( * ), - $ Z( LDZ, * ) -* .. -* -* Purpose -* ======= -* -* ZHEGVX computes selected eigenvalues, and optionally, eigenvectors -* of a complex generalized Hermitian-definite eigenproblem, of the form -* A*x=(lambda)*B*x, A*Bx=(lambda)*x, or B*A*x=(lambda)*x. Here A and -* B are assumed to be Hermitian and B is also positive definite. -* Eigenvalues and eigenvectors can be selected by specifying either a -* range of values or a range of indices for the desired eigenvalues. -* -* Arguments -* ========= -* -* ITYPE (input) INTEGER -* Specifies the problem type to be solved: -* = 1: A*x = (lambda)*B*x -* = 2: A*B*x = (lambda)*x -* = 3: B*A*x = (lambda)*x -* -* JOBZ (input) CHARACTER*1 -* = 'N': Compute eigenvalues only; -* = 'V': Compute eigenvalues and eigenvectors. -* -* RANGE (input) CHARACTER*1 -* = 'A': all eigenvalues will be found. -* = 'V': all eigenvalues in the half-open interval (VL,VU] -* will be found. -* = 'I': the IL-th through IU-th eigenvalues will be found. -** -* UPLO (input) CHARACTER*1 -* = 'U': Upper triangles of A and B are stored; -* = 'L': Lower triangles of A and B are stored. -* -* N (input) INTEGER -* The order of the matrices A and B. N >= 0. -* -* A (input/output) COMPLEX*16 array, dimension (LDA, N) -* On entry, the Hermitian matrix A. If UPLO = 'U', the -* leading N-by-N upper triangular part of A contains the -* upper triangular part of the matrix A. If UPLO = 'L', -* the leading N-by-N lower triangular part of A contains -* the lower triangular part of the matrix A. -* -* On exit, the lower triangle (if UPLO='L') or the upper -* triangle (if UPLO='U') of A, including the diagonal, is -* destroyed. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(1,N). -* -* B (input/output) COMPLEX*16 array, dimension (LDB, N) -* On entry, the Hermitian matrix B. If UPLO = 'U', the -* leading N-by-N upper triangular part of B contains the -* upper triangular part of the matrix B. If UPLO = 'L', -* the leading N-by-N lower triangular part of B contains -* the lower triangular part of the matrix B. -* -* On exit, if INFO <= N, the part of B containing the matrix is -* overwritten by the triangular factor U or L from the Cholesky -* factorization B = U**H*U or B = L*L**H. -* -* LDB (input) INTEGER -* The leading dimension of the array B. LDB >= max(1,N). -* -* VL (input) DOUBLE PRECISION -* VU (input) DOUBLE PRECISION -* If RANGE='V', the lower and upper bounds of the interval to -* be searched for eigenvalues. VL < VU. -* Not referenced if RANGE = 'A' or 'I'. -* -* IL (input) INTEGER -* IU (input) INTEGER -* If RANGE='I', the indices (in ascending order) of the -* smallest and largest eigenvalues to be returned. -* 1 <= IL <= IU <= N, if N > 0; IL = 1 and IU = 0 if N = 0. -* Not referenced if RANGE = 'A' or 'V'. -* -* ABSTOL (input) DOUBLE PRECISION -* The absolute error tolerance for the eigenvalues. -* An approximate eigenvalue is accepted as converged -* when it is determined to lie in an interval [a,b] -* of width less than or equal to -* -* ABSTOL + EPS * max( |a|,|b| ) , -* -* where EPS is the machine precision. If ABSTOL is less than -* or equal to zero, then EPS*|T| will be used in its place, -* where |T| is the 1-norm of the tridiagonal matrix obtained -* by reducing A to tridiagonal form. -* -* Eigenvalues will be computed most accurately when ABSTOL is -* set to twice the underflow threshold 2*DLAMCH('S'), not zero. -* If this routine returns with INFO>0, indicating that some -* eigenvectors did not converge, try setting ABSTOL to -* 2*DLAMCH('S'). -* -* M (output) INTEGER -* The total number of eigenvalues found. 0 <= M <= N. -* If RANGE = 'A', M = N, and if RANGE = 'I', M = IU-IL+1. -* -* W (output) DOUBLE PRECISION array, dimension (N) -* The first M elements contain the selected -* eigenvalues in ascending order. -* -* Z (output) COMPLEX*16 array, dimension (LDZ, max(1,M)) -* If JOBZ = 'N', then Z is not referenced. -* If JOBZ = 'V', then if INFO = 0, the first M columns of Z -* contain the orthonormal eigenvectors of the matrix A -* corresponding to the selected eigenvalues, with the i-th -* column of Z holding the eigenvector associated with W(i). -* The eigenvectors are normalized as follows: -* if ITYPE = 1 or 2, Z**T*B*Z = I; -* if ITYPE = 3, Z**T*inv(B)*Z = I. -* -* If an eigenvector fails to converge, then that column of Z -* contains the latest approximation to the eigenvector, and the -* index of the eigenvector is returned in IFAIL. -* Note: the user must ensure that at least max(1,M) columns are -* supplied in the array Z; if RANGE = 'V', the exact value of M -* is not known in advance and an upper bound must be used. -* -* LDZ (input) INTEGER -* The leading dimension of the array Z. LDZ >= 1, and if -* JOBZ = 'V', LDZ >= max(1,N). -* -* WORK (workspace/output) COMPLEX*16 array, dimension (MAX(1,LWORK)) -* On exit, if INFO = 0, WORK(1) returns the optimal LWORK. -* -* LWORK (input) INTEGER -* The length of the array WORK. LWORK >= max(1,2*N). -* For optimal efficiency, LWORK >= (NB+1)*N, -* where NB is the blocksize for ZHETRD returned by ILAENV. -* -* If LWORK = -1, then a workspace query is assumed; the routine -* only calculates the optimal size of the WORK array, returns -* this value as the first entry of the WORK array, and no error -* message related to LWORK is issued by XERBLA. -* -* RWORK (workspace) DOUBLE PRECISION array, dimension (7*N) -* -* IWORK (workspace) INTEGER array, dimension (5*N) -* -* IFAIL (output) INTEGER array, dimension (N) -* If JOBZ = 'V', then if INFO = 0, the first M elements of -* IFAIL are zero. If INFO > 0, then IFAIL contains the -* indices of the eigenvectors that failed to converge. -* If JOBZ = 'N', then IFAIL is not referenced. -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -i, the i-th argument had an illegal value -* > 0: ZPOTRF or ZHEEVX returned an error code: -* <= N: if INFO = i, ZHEEVX failed to converge; -* i eigenvectors failed to converge. Their indices -* are stored in array IFAIL. -* > N: if INFO = N + i, for 1 <= i <= N, then the leading -* minor of order i of B is not positive definite. -* The factorization of B could not be completed and -* no eigenvalues or eigenvectors were computed. -* -* Further Details -* =============== -* -* Based on contributions by -* Mark Fahey, Department of Mathematics, Univ. of Kentucky, USA -* -* ===================================================================== -* -* .. Parameters .. - COMPLEX*16 CONE - PARAMETER ( CONE = ( 1.0D+0, 0.0D+0 ) ) -* .. -* .. Local Scalars .. - LOGICAL ALLEIG, INDEIG, LQUERY, UPPER, VALEIG, WANTZ - CHARACTER TRANS - INTEGER LWKOPT, NB -* .. -* .. External Functions .. - LOGICAL LSAME - INTEGER ILAENV - EXTERNAL LSAME, ILAENV -* .. -* .. External Subroutines .. - EXTERNAL XERBLA, ZHEEVX, ZHEGST, ZPOTRF, ZTRMM, ZTRSM -* .. -* .. Intrinsic Functions .. - INTRINSIC MAX, MIN -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - WANTZ = LSAME( JOBZ, 'V' ) - UPPER = LSAME( UPLO, 'U' ) - ALLEIG = LSAME( RANGE, 'A' ) - VALEIG = LSAME( RANGE, 'V' ) - INDEIG = LSAME( RANGE, 'I' ) - LQUERY = ( LWORK.EQ.-1 ) -* - INFO = 0 - IF( ITYPE.LT.1 .OR. ITYPE.GT.3 ) THEN - INFO = -1 - ELSE IF( .NOT.( WANTZ .OR. LSAME( JOBZ, 'N' ) ) ) THEN - INFO = -2 - ELSE IF( .NOT.( ALLEIG .OR. VALEIG .OR. INDEIG ) ) THEN - INFO = -3 - ELSE IF( .NOT.( UPPER .OR. LSAME( UPLO, 'L' ) ) ) THEN - INFO = -4 - ELSE IF( N.LT.0 ) THEN - INFO = -5 - ELSE IF( LDA.LT.MAX( 1, N ) ) THEN - INFO = -7 - ELSE IF( LDB.LT.MAX( 1, N ) ) THEN - INFO = -9 - ELSE - IF( VALEIG ) THEN - IF( N.GT.0 .AND. VU.LE.VL ) - $ INFO = -11 - ELSE IF( INDEIG ) THEN - IF( IL.LT.1 .OR. IL.GT.MAX( 1, N ) ) THEN - INFO = -12 - ELSE IF( IU.LT.MIN( N, IL ) .OR. IU.GT.N ) THEN - INFO = -13 - END IF - END IF - END IF - IF (INFO.EQ.0) THEN - IF (LDZ.LT.1 .OR. (WANTZ .AND. LDZ.LT.N)) THEN - INFO = -18 - END IF - END IF -* - IF( INFO.EQ.0 ) THEN - NB = ILAENV( 1, 'ZHETRD', UPLO, N, -1, -1, -1 ) - LWKOPT = MAX( 1, ( NB + 1 )*N ) - WORK( 1 ) = LWKOPT -* - IF( LWORK.LT.MAX( 1, 2*N ) .AND. .NOT.LQUERY ) THEN - INFO = -20 - END IF - END IF -* - IF( INFO.NE.0 ) THEN - CALL XERBLA( 'ZHEGVX', -INFO ) - RETURN - ELSE IF( LQUERY ) THEN - RETURN - END IF -* -* Quick return if possible -* - M = 0 - IF( N.EQ.0 ) THEN - RETURN - END IF -* -* Form a Cholesky factorization of B. -* - CALL ZPOTRF( UPLO, N, B, LDB, INFO ) - IF( INFO.NE.0 ) THEN - INFO = N + INFO - RETURN - END IF -* -* Transform problem to standard eigenvalue problem and solve. -* - CALL ZHEGST( ITYPE, UPLO, N, A, LDA, B, LDB, INFO ) - CALL ZHEEVX( JOBZ, RANGE, UPLO, N, A, LDA, VL, VU, IL, IU, ABSTOL, - $ M, W, Z, LDZ, WORK, LWORK, RWORK, IWORK, IFAIL, - $ INFO ) -* - IF( WANTZ ) THEN -* -* Backtransform eigenvectors to the original problem. -* - IF( INFO.GT.0 ) - $ M = INFO - 1 - IF( ITYPE.EQ.1 .OR. ITYPE.EQ.2 ) THEN -* -* For A*x=(lambda)*B*x and A*B*x=(lambda)*x; -* backtransform eigenvectors: x = inv(L)'*y or inv(U)*y -* - IF( UPPER ) THEN - TRANS = 'N' - ELSE - TRANS = 'C' - END IF -* - CALL ZTRSM( 'Left', UPLO, TRANS, 'Non-unit', N, M, CONE, B, - $ LDB, Z, LDZ ) -* - ELSE IF( ITYPE.EQ.3 ) THEN -* -* For B*A*x=(lambda)*x; -* backtransform eigenvectors: x = L*y or U'*y -* - IF( UPPER ) THEN - TRANS = 'C' - ELSE - TRANS = 'N' - END IF -* - CALL ZTRMM( 'Left', UPLO, TRANS, 'Non-unit', N, M, CONE, B, - $ LDB, Z, LDZ ) - END IF - END IF -* -* Set WORK(1) to optimal complex workspace size. -* - WORK( 1 ) = LWKOPT -* - RETURN -* -* End of ZHEGVX -* - END diff --git a/src/LAPACK/zlacpy.f b/src/LAPACK/zlacpy.f deleted file mode 100644 index 8878311..0000000 --- a/src/LAPACK/zlacpy.f +++ /dev/null @@ -1,90 +0,0 @@ - SUBROUTINE ZLACPY( UPLO, M, N, A, LDA, B, LDB ) -* -* -- LAPACK auxiliary routine (version 3.1) -- -* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. -* November 2006 -* -* .. Scalar Arguments .. - CHARACTER UPLO - INTEGER LDA, LDB, M, N -* .. -* .. Array Arguments .. - COMPLEX*16 A( LDA, * ), B( LDB, * ) -* .. -* -* Purpose -* ======= -* -* ZLACPY copies all or part of a two-dimensional matrix A to another -* matrix B. -* -* Arguments -* ========= -* -* UPLO (input) CHARACTER*1 -* Specifies the part of the matrix A to be copied to B. -* = 'U': Upper triangular part -* = 'L': Lower triangular part -* Otherwise: All of the matrix A -* -* M (input) INTEGER -* The number of rows of the matrix A. M >= 0. -* -* N (input) INTEGER -* The number of columns of the matrix A. N >= 0. -* -* A (input) COMPLEX*16 array, dimension (LDA,N) -* The m by n matrix A. If UPLO = 'U', only the upper trapezium -* is accessed; if UPLO = 'L', only the lower trapezium is -* accessed. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(1,M). -* -* B (output) COMPLEX*16 array, dimension (LDB,N) -* On exit, B = A in the locations specified by UPLO. -* -* LDB (input) INTEGER -* The leading dimension of the array B. LDB >= max(1,M). -* -* ===================================================================== -* -* .. Local Scalars .. - INTEGER I, J -* .. -* .. External Functions .. - LOGICAL LSAME - EXTERNAL LSAME -* .. -* .. Intrinsic Functions .. - INTRINSIC MIN -* .. -* .. Executable Statements .. -* - IF( LSAME( UPLO, 'U' ) ) THEN - DO 20 J = 1, N - DO 10 I = 1, MIN( J, M ) - B( I, J ) = A( I, J ) - 10 CONTINUE - 20 CONTINUE -* - ELSE IF( LSAME( UPLO, 'L' ) ) THEN - DO 40 J = 1, N - DO 30 I = J, M - B( I, J ) = A( I, J ) - 30 CONTINUE - 40 CONTINUE -* - ELSE - DO 60 J = 1, N - DO 50 I = 1, M - B( I, J ) = A( I, J ) - 50 CONTINUE - 60 CONTINUE - END IF -* - RETURN -* -* End of ZLACPY -* - END diff --git a/src/LAPACK/zlaev2.f b/src/LAPACK/zlaev2.f deleted file mode 100644 index 0fa81cb..0000000 --- a/src/LAPACK/zlaev2.f +++ /dev/null @@ -1,95 +0,0 @@ - SUBROUTINE ZLAEV2( A, B, C, RT1, RT2, CS1, SN1 ) -* -* -- LAPACK auxiliary routine (version 3.1) -- -* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. -* November 2006 -* -* .. Scalar Arguments .. - DOUBLE PRECISION CS1, RT1, RT2 - COMPLEX*16 A, B, C, SN1 -* .. -* -* Purpose -* ======= -* -* ZLAEV2 computes the eigendecomposition of a 2-by-2 Hermitian matrix -* [ A B ] -* [ CONJG(B) C ]. -* On return, RT1 is the eigenvalue of larger absolute value, RT2 is the -* eigenvalue of smaller absolute value, and (CS1,SN1) is the unit right -* eigenvector for RT1, giving the decomposition -* -* [ CS1 CONJG(SN1) ] [ A B ] [ CS1 -CONJG(SN1) ] = [ RT1 0 ] -* [-SN1 CS1 ] [ CONJG(B) C ] [ SN1 CS1 ] [ 0 RT2 ]. -* -* Arguments -* ========= -* -* A (input) COMPLEX*16 -* The (1,1) element of the 2-by-2 matrix. -* -* B (input) COMPLEX*16 -* The (1,2) element and the conjugate of the (2,1) element of -* the 2-by-2 matrix. -* -* C (input) COMPLEX*16 -* The (2,2) element of the 2-by-2 matrix. -* -* RT1 (output) DOUBLE PRECISION -* The eigenvalue of larger absolute value. -* -* RT2 (output) DOUBLE PRECISION -* The eigenvalue of smaller absolute value. -* -* CS1 (output) DOUBLE PRECISION -* SN1 (output) COMPLEX*16 -* The vector (CS1, SN1) is a unit right eigenvector for RT1. -* -* Further Details -* =============== -* -* RT1 is accurate to a few ulps barring over/underflow. -* -* RT2 may be inaccurate if there is massive cancellation in the -* determinant A*C-B*B; higher precision or correctly rounded or -* correctly truncated arithmetic would be needed to compute RT2 -* accurately in all cases. -* -* CS1 and SN1 are accurate to a few ulps barring over/underflow. -* -* Overflow is possible only if RT1 is within a factor of 5 of overflow. -* Underflow is harmless if the input data is 0 or exceeds -* underflow_threshold / macheps. -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ZERO - PARAMETER ( ZERO = 0.0D0 ) - DOUBLE PRECISION ONE - PARAMETER ( ONE = 1.0D0 ) -* .. -* .. Local Scalars .. - DOUBLE PRECISION T - COMPLEX*16 W -* .. -* .. External Subroutines .. - EXTERNAL DLAEV2 -* .. -* .. Intrinsic Functions .. - INTRINSIC ABS, DBLE, DCONJG -* .. -* .. Executable Statements .. -* - IF( ABS( B ).EQ.ZERO ) THEN - W = ONE - ELSE - W = DCONJG( B ) / ABS( B ) - END IF - CALL DLAEV2( DBLE( A ), ABS( B ), DBLE( C ), RT1, RT2, CS1, T ) - SN1 = W*T - RETURN -* -* End of ZLAEV2 -* - END diff --git a/src/LAPACK/zpotf2.f b/src/LAPACK/zpotf2.f deleted file mode 100644 index ca9df44..0000000 --- a/src/LAPACK/zpotf2.f +++ /dev/null @@ -1,174 +0,0 @@ - SUBROUTINE ZPOTF2( UPLO, N, A, LDA, INFO ) -* -* -- LAPACK routine (version 3.1) -- -* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. -* November 2006 -* -* .. Scalar Arguments .. - CHARACTER UPLO - INTEGER INFO, LDA, N -* .. -* .. Array Arguments .. - COMPLEX*16 A( LDA, * ) -* .. -* -* Purpose -* ======= -* -* ZPOTF2 computes the Cholesky factorization of a complex Hermitian -* positive definite matrix A. -* -* The factorization has the form -* A = U' * U , if UPLO = 'U', or -* A = L * L', if UPLO = 'L', -* where U is an upper triangular matrix and L is lower triangular. -* -* This is the unblocked version of the algorithm, calling Level 2 BLAS. -* -* Arguments -* ========= -* -* UPLO (input) CHARACTER*1 -* Specifies whether the upper or lower triangular part of the -* Hermitian matrix A is stored. -* = 'U': Upper triangular -* = 'L': Lower triangular -* -* N (input) INTEGER -* The order of the matrix A. N >= 0. -* -* A (input/output) COMPLEX*16 array, dimension (LDA,N) -* On entry, the Hermitian matrix A. If UPLO = 'U', the leading -* n by n upper triangular part of A contains the upper -* triangular part of the matrix A, and the strictly lower -* triangular part of A is not referenced. If UPLO = 'L', the -* leading n by n lower triangular part of A contains the lower -* triangular part of the matrix A, and the strictly upper -* triangular part of A is not referenced. -* -* On exit, if INFO = 0, the factor U or L from the Cholesky -* factorization A = U'*U or A = L*L'. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(1,N). -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -k, the k-th argument had an illegal value -* > 0: if INFO = k, the leading minor of order k is not -* positive definite, and the factorization could not be -* completed. -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE, ZERO - PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) - COMPLEX*16 CONE - PARAMETER ( CONE = ( 1.0D+0, 0.0D+0 ) ) -* .. -* .. Local Scalars .. - LOGICAL UPPER - INTEGER J - DOUBLE PRECISION AJJ -* .. -* .. External Functions .. - LOGICAL LSAME - COMPLEX*16 ZDOTC - EXTERNAL LSAME, ZDOTC -* .. -* .. External Subroutines .. - EXTERNAL XERBLA, ZDSCAL, ZGEMV, ZLACGV -* .. -* .. Intrinsic Functions .. - INTRINSIC DBLE, MAX, SQRT -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - INFO = 0 - UPPER = LSAME( UPLO, 'U' ) - IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN - INFO = -1 - ELSE IF( N.LT.0 ) THEN - INFO = -2 - ELSE IF( LDA.LT.MAX( 1, N ) ) THEN - INFO = -4 - END IF - IF( INFO.NE.0 ) THEN - CALL XERBLA( 'ZPOTF2', -INFO ) - RETURN - END IF -* -* Quick return if possible -* - IF( N.EQ.0 ) - $ RETURN -* - IF( UPPER ) THEN -* -* Compute the Cholesky factorization A = U'*U. -* - DO 10 J = 1, N -* -* Compute U(J,J) and test for non-positive-definiteness. -* - AJJ = DBLE( A( J, J ) ) - ZDOTC( J-1, A( 1, J ), 1, - $ A( 1, J ), 1 ) - IF( AJJ.LE.ZERO ) THEN - A( J, J ) = AJJ - GO TO 30 - END IF - AJJ = SQRT( AJJ ) - A( J, J ) = AJJ -* -* Compute elements J+1:N of row J. -* - IF( J.LT.N ) THEN - CALL ZLACGV( J-1, A( 1, J ), 1 ) - CALL ZGEMV( 'Transpose', J-1, N-J, -CONE, A( 1, J+1 ), - $ LDA, A( 1, J ), 1, CONE, A( J, J+1 ), LDA ) - CALL ZLACGV( J-1, A( 1, J ), 1 ) - CALL ZDSCAL( N-J, ONE / AJJ, A( J, J+1 ), LDA ) - END IF - 10 CONTINUE - ELSE -* -* Compute the Cholesky factorization A = L*L'. -* - DO 20 J = 1, N -* -* Compute L(J,J) and test for non-positive-definiteness. -* - AJJ = DBLE( A( J, J ) ) - ZDOTC( J-1, A( J, 1 ), LDA, - $ A( J, 1 ), LDA ) - IF( AJJ.LE.ZERO ) THEN - A( J, J ) = AJJ - GO TO 30 - END IF - AJJ = SQRT( AJJ ) - A( J, J ) = AJJ -* -* Compute elements J+1:N of column J. -* - IF( J.LT.N ) THEN - CALL ZLACGV( J-1, A( J, 1 ), LDA ) - CALL ZGEMV( 'No transpose', N-J, J-1, -CONE, A( J+1, 1 ), - $ LDA, A( J, 1 ), LDA, CONE, A( J+1, J ), 1 ) - CALL ZLACGV( J-1, A( J, 1 ), LDA ) - CALL ZDSCAL( N-J, ONE / AJJ, A( J+1, J ), 1 ) - END IF - 20 CONTINUE - END IF - GO TO 40 -* - 30 CONTINUE - INFO = J -* - 40 CONTINUE - RETURN -* -* End of ZPOTF2 -* - END diff --git a/src/LAPACK/zpotrf.f b/src/LAPACK/zpotrf.f deleted file mode 100644 index 8677260..0000000 --- a/src/LAPACK/zpotrf.f +++ /dev/null @@ -1,186 +0,0 @@ - SUBROUTINE ZPOTRF( UPLO, N, A, LDA, INFO ) -* -* -- LAPACK routine (version 3.1) -- -* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. -* November 2006 -* -* .. Scalar Arguments .. - CHARACTER UPLO - INTEGER INFO, LDA, N -* .. -* .. Array Arguments .. - COMPLEX*16 A( LDA, * ) -* .. -* -* Purpose -* ======= -* -* ZPOTRF computes the Cholesky factorization of a complex Hermitian -* positive definite matrix A. -* -* The factorization has the form -* A = U**H * U, if UPLO = 'U', or -* A = L * L**H, if UPLO = 'L', -* where U is an upper triangular matrix and L is lower triangular. -* -* This is the block version of the algorithm, calling Level 3 BLAS. -* -* Arguments -* ========= -* -* UPLO (input) CHARACTER*1 -* = 'U': Upper triangle of A is stored; -* = 'L': Lower triangle of A is stored. -* -* N (input) INTEGER -* The order of the matrix A. N >= 0. -* -* A (input/output) COMPLEX*16 array, dimension (LDA,N) -* On entry, the Hermitian matrix A. If UPLO = 'U', the leading -* N-by-N upper triangular part of A contains the upper -* triangular part of the matrix A, and the strictly lower -* triangular part of A is not referenced. If UPLO = 'L', the -* leading N-by-N lower triangular part of A contains the lower -* triangular part of the matrix A, and the strictly upper -* triangular part of A is not referenced. -* -* On exit, if INFO = 0, the factor U or L from the Cholesky -* factorization A = U**H*U or A = L*L**H. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(1,N). -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -i, the i-th argument had an illegal value -* > 0: if INFO = i, the leading minor of order i is not -* positive definite, and the factorization could not be -* completed. -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE - COMPLEX*16 CONE - PARAMETER ( ONE = 1.0D+0, CONE = ( 1.0D+0, 0.0D+0 ) ) -* .. -* .. Local Scalars .. - LOGICAL UPPER - INTEGER J, JB, NB -* .. -* .. External Functions .. - LOGICAL LSAME - INTEGER ILAENV - EXTERNAL LSAME, ILAENV -* .. -* .. External Subroutines .. - EXTERNAL XERBLA, ZGEMM, ZHERK, ZPOTF2, ZTRSM -* .. -* .. Intrinsic Functions .. - INTRINSIC MAX, MIN -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - INFO = 0 - UPPER = LSAME( UPLO, 'U' ) - IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN - INFO = -1 - ELSE IF( N.LT.0 ) THEN - INFO = -2 - ELSE IF( LDA.LT.MAX( 1, N ) ) THEN - INFO = -4 - END IF - IF( INFO.NE.0 ) THEN - CALL XERBLA( 'ZPOTRF', -INFO ) - RETURN - END IF -* -* Quick return if possible -* - IF( N.EQ.0 ) - $ RETURN -* -* Determine the block size for this environment. -* - NB = ILAENV( 1, 'ZPOTRF', UPLO, N, -1, -1, -1 ) - IF( NB.LE.1 .OR. NB.GE.N ) THEN -* -* Use unblocked code. -* - CALL ZPOTF2( UPLO, N, A, LDA, INFO ) - ELSE -* -* Use blocked code. -* - IF( UPPER ) THEN -* -* Compute the Cholesky factorization A = U'*U. -* - DO 10 J = 1, N, NB -* -* Update and factorize the current diagonal block and test -* for non-positive-definiteness. -* - JB = MIN( NB, N-J+1 ) - CALL ZHERK( 'Upper', 'Conjugate transpose', JB, J-1, - $ -ONE, A( 1, J ), LDA, ONE, A( J, J ), LDA ) - CALL ZPOTF2( 'Upper', JB, A( J, J ), LDA, INFO ) - IF( INFO.NE.0 ) - $ GO TO 30 - IF( J+JB.LE.N ) THEN -* -* Compute the current block row. -* - CALL ZGEMM( 'Conjugate transpose', 'No transpose', JB, - $ N-J-JB+1, J-1, -CONE, A( 1, J ), LDA, - $ A( 1, J+JB ), LDA, CONE, A( J, J+JB ), - $ LDA ) - CALL ZTRSM( 'Left', 'Upper', 'Conjugate transpose', - $ 'Non-unit', JB, N-J-JB+1, CONE, A( J, J ), - $ LDA, A( J, J+JB ), LDA ) - END IF - 10 CONTINUE -* - ELSE -* -* Compute the Cholesky factorization A = L*L'. -* - DO 20 J = 1, N, NB -* -* Update and factorize the current diagonal block and test -* for non-positive-definiteness. -* - JB = MIN( NB, N-J+1 ) - CALL ZHERK( 'Lower', 'No transpose', JB, J-1, -ONE, - $ A( J, 1 ), LDA, ONE, A( J, J ), LDA ) - CALL ZPOTF2( 'Lower', JB, A( J, J ), LDA, INFO ) - IF( INFO.NE.0 ) - $ GO TO 30 - IF( J+JB.LE.N ) THEN -* -* Compute the current block column. -* - CALL ZGEMM( 'No transpose', 'Conjugate transpose', - $ N-J-JB+1, JB, J-1, -CONE, A( J+JB, 1 ), - $ LDA, A( J, 1 ), LDA, CONE, A( J+JB, J ), - $ LDA ) - CALL ZTRSM( 'Right', 'Lower', 'Conjugate transpose', - $ 'Non-unit', N-J-JB+1, JB, CONE, A( J, J ), - $ LDA, A( J+JB, J ), LDA ) - END IF - 20 CONTINUE - END IF - END IF - GO TO 40 -* - 30 CONTINUE - INFO = INFO + J - 1 -* - 40 CONTINUE - RETURN -* -* End of ZPOTRF -* - END diff --git a/src/LAPACK/zunm2l.f b/src/LAPACK/zunm2l.f deleted file mode 100644 index 287f620..0000000 --- a/src/LAPACK/zunm2l.f +++ /dev/null @@ -1,196 +0,0 @@ - SUBROUTINE ZUNM2L( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC, - $ WORK, INFO ) -* -* -- LAPACK routine (version 3.1) -- -* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. -* November 2006 -* -* .. Scalar Arguments .. - CHARACTER SIDE, TRANS - INTEGER INFO, K, LDA, LDC, M, N -* .. -* .. Array Arguments .. - COMPLEX*16 A( LDA, * ), C( LDC, * ), TAU( * ), WORK( * ) -* .. -* -* Purpose -* ======= -* -* ZUNM2L overwrites the general complex m-by-n matrix C with -* -* Q * C if SIDE = 'L' and TRANS = 'N', or -* -* Q'* C if SIDE = 'L' and TRANS = 'C', or -* -* C * Q if SIDE = 'R' and TRANS = 'N', or -* -* C * Q' if SIDE = 'R' and TRANS = 'C', -* -* where Q is a complex unitary matrix defined as the product of k -* elementary reflectors -* -* Q = H(k) . . . H(2) H(1) -* -* as returned by ZGEQLF. Q is of order m if SIDE = 'L' and of order n -* if SIDE = 'R'. -* -* Arguments -* ========= -* -* SIDE (input) CHARACTER*1 -* = 'L': apply Q or Q' from the Left -* = 'R': apply Q or Q' from the Right -* -* TRANS (input) CHARACTER*1 -* = 'N': apply Q (No transpose) -* = 'C': apply Q' (Conjugate transpose) -* -* M (input) INTEGER -* The number of rows of the matrix C. M >= 0. -* -* N (input) INTEGER -* The number of columns of the matrix C. N >= 0. -* -* K (input) INTEGER -* The number of elementary reflectors whose product defines -* the matrix Q. -* If SIDE = 'L', M >= K >= 0; -* if SIDE = 'R', N >= K >= 0. -* -* A (input) COMPLEX*16 array, dimension (LDA,K) -* The i-th column must contain the vector which defines the -* elementary reflector H(i), for i = 1,2,...,k, as returned by -* ZGEQLF in the last k columns of its array argument A. -* A is modified by the routine but restored on exit. -* -* LDA (input) INTEGER -* The leading dimension of the array A. -* If SIDE = 'L', LDA >= max(1,M); -* if SIDE = 'R', LDA >= max(1,N). -* -* TAU (input) COMPLEX*16 array, dimension (K) -* TAU(i) must contain the scalar factor of the elementary -* reflector H(i), as returned by ZGEQLF. -* -* C (input/output) COMPLEX*16 array, dimension (LDC,N) -* On entry, the m-by-n matrix C. -* On exit, C is overwritten by Q*C or Q'*C or C*Q' or C*Q. -* -* LDC (input) INTEGER -* The leading dimension of the array C. LDC >= max(1,M). -* -* WORK (workspace) COMPLEX*16 array, dimension -* (N) if SIDE = 'L', -* (M) if SIDE = 'R' -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -i, the i-th argument had an illegal value -* -* ===================================================================== -* -* .. Parameters .. - COMPLEX*16 ONE - PARAMETER ( ONE = ( 1.0D+0, 0.0D+0 ) ) -* .. -* .. Local Scalars .. - LOGICAL LEFT, NOTRAN - INTEGER I, I1, I2, I3, MI, NI, NQ - COMPLEX*16 AII, TAUI -* .. -* .. External Functions .. - LOGICAL LSAME - EXTERNAL LSAME -* .. -* .. External Subroutines .. - EXTERNAL XERBLA, ZLARF -* .. -* .. Intrinsic Functions .. - INTRINSIC DCONJG, MAX -* .. -* .. Executable Statements .. -* -* Test the input arguments -* - INFO = 0 - LEFT = LSAME( SIDE, 'L' ) - NOTRAN = LSAME( TRANS, 'N' ) -* -* NQ is the order of Q -* - IF( LEFT ) THEN - NQ = M - ELSE - NQ = N - END IF - IF( .NOT.LEFT .AND. .NOT.LSAME( SIDE, 'R' ) ) THEN - INFO = -1 - ELSE IF( .NOT.NOTRAN .AND. .NOT.LSAME( TRANS, 'C' ) ) THEN - INFO = -2 - ELSE IF( M.LT.0 ) THEN - INFO = -3 - ELSE IF( N.LT.0 ) THEN - INFO = -4 - ELSE IF( K.LT.0 .OR. K.GT.NQ ) THEN - INFO = -5 - ELSE IF( LDA.LT.MAX( 1, NQ ) ) THEN - INFO = -7 - ELSE IF( LDC.LT.MAX( 1, M ) ) THEN - INFO = -10 - END IF - IF( INFO.NE.0 ) THEN - CALL XERBLA( 'ZUNM2L', -INFO ) - RETURN - END IF -* -* Quick return if possible -* - IF( M.EQ.0 .OR. N.EQ.0 .OR. K.EQ.0 ) - $ RETURN -* - IF( ( LEFT .AND. NOTRAN .OR. .NOT.LEFT .AND. .NOT.NOTRAN ) ) THEN - I1 = 1 - I2 = K - I3 = 1 - ELSE - I1 = K - I2 = 1 - I3 = -1 - END IF -* - IF( LEFT ) THEN - NI = N - ELSE - MI = M - END IF -* - DO 10 I = I1, I2, I3 - IF( LEFT ) THEN -* -* H(i) or H(i)' is applied to C(1:m-k+i,1:n) -* - MI = M - K + I - ELSE -* -* H(i) or H(i)' is applied to C(1:m,1:n-k+i) -* - NI = N - K + I - END IF -* -* Apply H(i) or H(i)' -* - IF( NOTRAN ) THEN - TAUI = TAU( I ) - ELSE - TAUI = DCONJG( TAU( I ) ) - END IF - AII = A( NQ-K+I, I ) - A( NQ-K+I, I ) = ONE - CALL ZLARF( SIDE, MI, NI, A( 1, I ), 1, TAUI, C, LDC, WORK ) - A( NQ-K+I, I ) = AII - 10 CONTINUE - RETURN -* -* End of ZUNM2L -* - END diff --git a/src/LAPACK/zunm2r.f b/src/LAPACK/zunm2r.f deleted file mode 100644 index 7d4c067..0000000 --- a/src/LAPACK/zunm2r.f +++ /dev/null @@ -1,201 +0,0 @@ - SUBROUTINE ZUNM2R( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC, - $ WORK, INFO ) -* -* -- LAPACK routine (version 3.1) -- -* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. -* November 2006 -* -* .. Scalar Arguments .. - CHARACTER SIDE, TRANS - INTEGER INFO, K, LDA, LDC, M, N -* .. -* .. Array Arguments .. - COMPLEX*16 A( LDA, * ), C( LDC, * ), TAU( * ), WORK( * ) -* .. -* -* Purpose -* ======= -* -* ZUNM2R overwrites the general complex m-by-n matrix C with -* -* Q * C if SIDE = 'L' and TRANS = 'N', or -* -* Q'* C if SIDE = 'L' and TRANS = 'C', or -* -* C * Q if SIDE = 'R' and TRANS = 'N', or -* -* C * Q' if SIDE = 'R' and TRANS = 'C', -* -* where Q is a complex unitary matrix defined as the product of k -* elementary reflectors -* -* Q = H(1) H(2) . . . H(k) -* -* as returned by ZGEQRF. Q is of order m if SIDE = 'L' and of order n -* if SIDE = 'R'. -* -* Arguments -* ========= -* -* SIDE (input) CHARACTER*1 -* = 'L': apply Q or Q' from the Left -* = 'R': apply Q or Q' from the Right -* -* TRANS (input) CHARACTER*1 -* = 'N': apply Q (No transpose) -* = 'C': apply Q' (Conjugate transpose) -* -* M (input) INTEGER -* The number of rows of the matrix C. M >= 0. -* -* N (input) INTEGER -* The number of columns of the matrix C. N >= 0. -* -* K (input) INTEGER -* The number of elementary reflectors whose product defines -* the matrix Q. -* If SIDE = 'L', M >= K >= 0; -* if SIDE = 'R', N >= K >= 0. -* -* A (input) COMPLEX*16 array, dimension (LDA,K) -* The i-th column must contain the vector which defines the -* elementary reflector H(i), for i = 1,2,...,k, as returned by -* ZGEQRF in the first k columns of its array argument A. -* A is modified by the routine but restored on exit. -* -* LDA (input) INTEGER -* The leading dimension of the array A. -* If SIDE = 'L', LDA >= max(1,M); -* if SIDE = 'R', LDA >= max(1,N). -* -* TAU (input) COMPLEX*16 array, dimension (K) -* TAU(i) must contain the scalar factor of the elementary -* reflector H(i), as returned by ZGEQRF. -* -* C (input/output) COMPLEX*16 array, dimension (LDC,N) -* On entry, the m-by-n matrix C. -* On exit, C is overwritten by Q*C or Q'*C or C*Q' or C*Q. -* -* LDC (input) INTEGER -* The leading dimension of the array C. LDC >= max(1,M). -* -* WORK (workspace) COMPLEX*16 array, dimension -* (N) if SIDE = 'L', -* (M) if SIDE = 'R' -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -i, the i-th argument had an illegal value -* -* ===================================================================== -* -* .. Parameters .. - COMPLEX*16 ONE - PARAMETER ( ONE = ( 1.0D+0, 0.0D+0 ) ) -* .. -* .. Local Scalars .. - LOGICAL LEFT, NOTRAN - INTEGER I, I1, I2, I3, IC, JC, MI, NI, NQ - COMPLEX*16 AII, TAUI -* .. -* .. External Functions .. - LOGICAL LSAME - EXTERNAL LSAME -* .. -* .. External Subroutines .. - EXTERNAL XERBLA, ZLARF -* .. -* .. Intrinsic Functions .. - INTRINSIC DCONJG, MAX -* .. -* .. Executable Statements .. -* -* Test the input arguments -* - INFO = 0 - LEFT = LSAME( SIDE, 'L' ) - NOTRAN = LSAME( TRANS, 'N' ) -* -* NQ is the order of Q -* - IF( LEFT ) THEN - NQ = M - ELSE - NQ = N - END IF - IF( .NOT.LEFT .AND. .NOT.LSAME( SIDE, 'R' ) ) THEN - INFO = -1 - ELSE IF( .NOT.NOTRAN .AND. .NOT.LSAME( TRANS, 'C' ) ) THEN - INFO = -2 - ELSE IF( M.LT.0 ) THEN - INFO = -3 - ELSE IF( N.LT.0 ) THEN - INFO = -4 - ELSE IF( K.LT.0 .OR. K.GT.NQ ) THEN - INFO = -5 - ELSE IF( LDA.LT.MAX( 1, NQ ) ) THEN - INFO = -7 - ELSE IF( LDC.LT.MAX( 1, M ) ) THEN - INFO = -10 - END IF - IF( INFO.NE.0 ) THEN - CALL XERBLA( 'ZUNM2R', -INFO ) - RETURN - END IF -* -* Quick return if possible -* - IF( M.EQ.0 .OR. N.EQ.0 .OR. K.EQ.0 ) - $ RETURN -* - IF( ( LEFT .AND. .NOT.NOTRAN .OR. .NOT.LEFT .AND. NOTRAN ) ) THEN - I1 = 1 - I2 = K - I3 = 1 - ELSE - I1 = K - I2 = 1 - I3 = -1 - END IF -* - IF( LEFT ) THEN - NI = N - JC = 1 - ELSE - MI = M - IC = 1 - END IF -* - DO 10 I = I1, I2, I3 - IF( LEFT ) THEN -* -* H(i) or H(i)' is applied to C(i:m,1:n) -* - MI = M - I + 1 - IC = I - ELSE -* -* H(i) or H(i)' is applied to C(1:m,i:n) -* - NI = N - I + 1 - JC = I - END IF -* -* Apply H(i) or H(i)' -* - IF( NOTRAN ) THEN - TAUI = TAU( I ) - ELSE - TAUI = DCONJG( TAU( I ) ) - END IF - AII = A( I, I ) - A( I, I ) = ONE - CALL ZLARF( SIDE, MI, NI, A( I, I ), 1, TAUI, C( IC, JC ), LDC, - $ WORK ) - A( I, I ) = AII - 10 CONTINUE - RETURN -* -* End of ZUNM2R -* - END diff --git a/src/LAPACK/zunmql.f b/src/LAPACK/zunmql.f deleted file mode 100644 index 3a9edb4..0000000 --- a/src/LAPACK/zunmql.f +++ /dev/null @@ -1,261 +0,0 @@ - SUBROUTINE ZUNMQL( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC, - $ WORK, LWORK, INFO ) -* -* -- LAPACK routine (version 3.1) -- -* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. -* November 2006 -* -* .. Scalar Arguments .. - CHARACTER SIDE, TRANS - INTEGER INFO, K, LDA, LDC, LWORK, M, N -* .. -* .. Array Arguments .. - COMPLEX*16 A( LDA, * ), C( LDC, * ), TAU( * ), WORK( * ) -* .. -* -* Purpose -* ======= -* -* ZUNMQL overwrites the general complex M-by-N matrix C with -* -* SIDE = 'L' SIDE = 'R' -* TRANS = 'N': Q * C C * Q -* TRANS = 'C': Q**H * C C * Q**H -* -* where Q is a complex unitary matrix defined as the product of k -* elementary reflectors -* -* Q = H(k) . . . H(2) H(1) -* -* as returned by ZGEQLF. Q is of order M if SIDE = 'L' and of order N -* if SIDE = 'R'. -* -* Arguments -* ========= -* -* SIDE (input) CHARACTER*1 -* = 'L': apply Q or Q**H from the Left; -* = 'R': apply Q or Q**H from the Right. -* -* TRANS (input) CHARACTER*1 -* = 'N': No transpose, apply Q; -* = 'C': Transpose, apply Q**H. -* -* M (input) INTEGER -* The number of rows of the matrix C. M >= 0. -* -* N (input) INTEGER -* The number of columns of the matrix C. N >= 0. -* -* K (input) INTEGER -* The number of elementary reflectors whose product defines -* the matrix Q. -* If SIDE = 'L', M >= K >= 0; -* if SIDE = 'R', N >= K >= 0. -* -* A (input) COMPLEX*16 array, dimension (LDA,K) -* The i-th column must contain the vector which defines the -* elementary reflector H(i), for i = 1,2,...,k, as returned by -* ZGEQLF in the last k columns of its array argument A. -* A is modified by the routine but restored on exit. -* -* LDA (input) INTEGER -* The leading dimension of the array A. -* If SIDE = 'L', LDA >= max(1,M); -* if SIDE = 'R', LDA >= max(1,N). -* -* TAU (input) COMPLEX*16 array, dimension (K) -* TAU(i) must contain the scalar factor of the elementary -* reflector H(i), as returned by ZGEQLF. -* -* C (input/output) COMPLEX*16 array, dimension (LDC,N) -* On entry, the M-by-N matrix C. -* On exit, C is overwritten by Q*C or Q**H*C or C*Q**H or C*Q. -* -* LDC (input) INTEGER -* The leading dimension of the array C. LDC >= max(1,M). -* -* WORK (workspace/output) COMPLEX*16 array, dimension (MAX(1,LWORK)) -* On exit, if INFO = 0, WORK(1) returns the optimal LWORK. -* -* LWORK (input) INTEGER -* The dimension of the array WORK. -* If SIDE = 'L', LWORK >= max(1,N); -* if SIDE = 'R', LWORK >= max(1,M). -* For optimum performance LWORK >= N*NB if SIDE = 'L', and -* LWORK >= M*NB if SIDE = 'R', where NB is the optimal -* blocksize. -* -* If LWORK = -1, then a workspace query is assumed; the routine -* only calculates the optimal size of the WORK array, returns -* this value as the first entry of the WORK array, and no error -* message related to LWORK is issued by XERBLA. -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -i, the i-th argument had an illegal value -* -* ===================================================================== -* -* .. Parameters .. - INTEGER NBMAX, LDT - PARAMETER ( NBMAX = 64, LDT = NBMAX+1 ) -* .. -* .. Local Scalars .. - LOGICAL LEFT, LQUERY, NOTRAN - INTEGER I, I1, I2, I3, IB, IINFO, IWS, LDWORK, LWKOPT, - $ MI, NB, NBMIN, NI, NQ, NW -* .. -* .. Local Arrays .. - COMPLEX*16 T( LDT, NBMAX ) -* .. -* .. External Functions .. - LOGICAL LSAME - INTEGER ILAENV - EXTERNAL LSAME, ILAENV -* .. -* .. External Subroutines .. - EXTERNAL XERBLA, ZLARFB, ZLARFT, ZUNM2L -* .. -* .. Intrinsic Functions .. - INTRINSIC MAX, MIN -* .. -* .. Executable Statements .. -* -* Test the input arguments -* - INFO = 0 - LEFT = LSAME( SIDE, 'L' ) - NOTRAN = LSAME( TRANS, 'N' ) - LQUERY = ( LWORK.EQ.-1 ) -* -* NQ is the order of Q and NW is the minimum dimension of WORK -* - IF( LEFT ) THEN - NQ = M - NW = MAX( 1, N ) - ELSE - NQ = N - NW = MAX( 1, M ) - END IF - IF( .NOT.LEFT .AND. .NOT.LSAME( SIDE, 'R' ) ) THEN - INFO = -1 - ELSE IF( .NOT.NOTRAN .AND. .NOT.LSAME( TRANS, 'C' ) ) THEN - INFO = -2 - ELSE IF( M.LT.0 ) THEN - INFO = -3 - ELSE IF( N.LT.0 ) THEN - INFO = -4 - ELSE IF( K.LT.0 .OR. K.GT.NQ ) THEN - INFO = -5 - ELSE IF( LDA.LT.MAX( 1, NQ ) ) THEN - INFO = -7 - ELSE IF( LDC.LT.MAX( 1, M ) ) THEN - INFO = -10 - END IF -* - IF( INFO.EQ.0 ) THEN - IF( M.EQ.0 .OR. N.EQ.0 ) THEN - LWKOPT = 1 - ELSE -* -* Determine the block size. NB may be at most NBMAX, where -* NBMAX is used to define the local array T. -* - NB = MIN( NBMAX, ILAENV( 1, 'ZUNMQL', SIDE // TRANS, M, N, - $ K, -1 ) ) - LWKOPT = NW*NB - END IF - WORK( 1 ) = LWKOPT -* - IF( LWORK.LT.NW .AND. .NOT.LQUERY ) THEN - INFO = -12 - END IF - END IF -* - IF( INFO.NE.0 ) THEN - CALL XERBLA( 'ZUNMQL', -INFO ) - RETURN - ELSE IF( LQUERY ) THEN - RETURN - END IF -* -* Quick return if possible -* - IF( M.EQ.0 .OR. N.EQ.0 ) THEN - RETURN - END IF -* - NBMIN = 2 - LDWORK = NW - IF( NB.GT.1 .AND. NB.LT.K ) THEN - IWS = NW*NB - IF( LWORK.LT.IWS ) THEN - NB = LWORK / LDWORK - NBMIN = MAX( 2, ILAENV( 2, 'ZUNMQL', SIDE // TRANS, M, N, K, - $ -1 ) ) - END IF - ELSE - IWS = NW - END IF -* - IF( NB.LT.NBMIN .OR. NB.GE.K ) THEN -* -* Use unblocked code -* - CALL ZUNM2L( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC, WORK, - $ IINFO ) - ELSE -* -* Use blocked code -* - IF( ( LEFT .AND. NOTRAN ) .OR. - $ ( .NOT.LEFT .AND. .NOT.NOTRAN ) ) THEN - I1 = 1 - I2 = K - I3 = NB - ELSE - I1 = ( ( K-1 ) / NB )*NB + 1 - I2 = 1 - I3 = -NB - END IF -* - IF( LEFT ) THEN - NI = N - ELSE - MI = M - END IF -* - DO 10 I = I1, I2, I3 - IB = MIN( NB, K-I+1 ) -* -* Form the triangular factor of the block reflector -* H = H(i+ib-1) . . . H(i+1) H(i) -* - CALL ZLARFT( 'Backward', 'Columnwise', NQ-K+I+IB-1, IB, - $ A( 1, I ), LDA, TAU( I ), T, LDT ) - IF( LEFT ) THEN -* -* H or H' is applied to C(1:m-k+i+ib-1,1:n) -* - MI = M - K + I + IB - 1 - ELSE -* -* H or H' is applied to C(1:m,1:n-k+i+ib-1) -* - NI = N - K + I + IB - 1 - END IF -* -* Apply H or H' -* - CALL ZLARFB( SIDE, TRANS, 'Backward', 'Columnwise', MI, NI, - $ IB, A( 1, I ), LDA, T, LDT, C, LDC, WORK, - $ LDWORK ) - 10 CONTINUE - END IF - WORK( 1 ) = LWKOPT - RETURN -* -* End of ZUNMQL -* - END diff --git a/src/LAPACK/zunmqr.f b/src/LAPACK/zunmqr.f deleted file mode 100644 index f9b1e98..0000000 --- a/src/LAPACK/zunmqr.f +++ /dev/null @@ -1,260 +0,0 @@ - SUBROUTINE ZUNMQR( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC, - $ WORK, LWORK, INFO ) -* -* -- LAPACK routine (version 3.1) -- -* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. -* November 2006 -* -* .. Scalar Arguments .. - CHARACTER SIDE, TRANS - INTEGER INFO, K, LDA, LDC, LWORK, M, N -* .. -* .. Array Arguments .. - COMPLEX*16 A( LDA, * ), C( LDC, * ), TAU( * ), WORK( * ) -* .. -* -* Purpose -* ======= -* -* ZUNMQR overwrites the general complex M-by-N matrix C with -* -* SIDE = 'L' SIDE = 'R' -* TRANS = 'N': Q * C C * Q -* TRANS = 'C': Q**H * C C * Q**H -* -* where Q is a complex unitary matrix defined as the product of k -* elementary reflectors -* -* Q = H(1) H(2) . . . H(k) -* -* as returned by ZGEQRF. Q is of order M if SIDE = 'L' and of order N -* if SIDE = 'R'. -* -* Arguments -* ========= -* -* SIDE (input) CHARACTER*1 -* = 'L': apply Q or Q**H from the Left; -* = 'R': apply Q or Q**H from the Right. -* -* TRANS (input) CHARACTER*1 -* = 'N': No transpose, apply Q; -* = 'C': Conjugate transpose, apply Q**H. -* -* M (input) INTEGER -* The number of rows of the matrix C. M >= 0. -* -* N (input) INTEGER -* The number of columns of the matrix C. N >= 0. -* -* K (input) INTEGER -* The number of elementary reflectors whose product defines -* the matrix Q. -* If SIDE = 'L', M >= K >= 0; -* if SIDE = 'R', N >= K >= 0. -* -* A (input) COMPLEX*16 array, dimension (LDA,K) -* The i-th column must contain the vector which defines the -* elementary reflector H(i), for i = 1,2,...,k, as returned by -* ZGEQRF in the first k columns of its array argument A. -* A is modified by the routine but restored on exit. -* -* LDA (input) INTEGER -* The leading dimension of the array A. -* If SIDE = 'L', LDA >= max(1,M); -* if SIDE = 'R', LDA >= max(1,N). -* -* TAU (input) COMPLEX*16 array, dimension (K) -* TAU(i) must contain the scalar factor of the elementary -* reflector H(i), as returned by ZGEQRF. -* -* C (input/output) COMPLEX*16 array, dimension (LDC,N) -* On entry, the M-by-N matrix C. -* On exit, C is overwritten by Q*C or Q**H*C or C*Q**H or C*Q. -* -* LDC (input) INTEGER -* The leading dimension of the array C. LDC >= max(1,M). -* -* WORK (workspace/output) COMPLEX*16 array, dimension (MAX(1,LWORK)) -* On exit, if INFO = 0, WORK(1) returns the optimal LWORK. -* -* LWORK (input) INTEGER -* The dimension of the array WORK. -* If SIDE = 'L', LWORK >= max(1,N); -* if SIDE = 'R', LWORK >= max(1,M). -* For optimum performance LWORK >= N*NB if SIDE = 'L', and -* LWORK >= M*NB if SIDE = 'R', where NB is the optimal -* blocksize. -* -* If LWORK = -1, then a workspace query is assumed; the routine -* only calculates the optimal size of the WORK array, returns -* this value as the first entry of the WORK array, and no error -* message related to LWORK is issued by XERBLA. -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -i, the i-th argument had an illegal value -* -* ===================================================================== -* -* .. Parameters .. - INTEGER NBMAX, LDT - PARAMETER ( NBMAX = 64, LDT = NBMAX+1 ) -* .. -* .. Local Scalars .. - LOGICAL LEFT, LQUERY, NOTRAN - INTEGER I, I1, I2, I3, IB, IC, IINFO, IWS, JC, LDWORK, - $ LWKOPT, MI, NB, NBMIN, NI, NQ, NW -* .. -* .. Local Arrays .. - COMPLEX*16 T( LDT, NBMAX ) -* .. -* .. External Functions .. - LOGICAL LSAME - INTEGER ILAENV - EXTERNAL LSAME, ILAENV -* .. -* .. External Subroutines .. - EXTERNAL XERBLA, ZLARFB, ZLARFT, ZUNM2R -* .. -* .. Intrinsic Functions .. - INTRINSIC MAX, MIN -* .. -* .. Executable Statements .. -* -* Test the input arguments -* - INFO = 0 - LEFT = LSAME( SIDE, 'L' ) - NOTRAN = LSAME( TRANS, 'N' ) - LQUERY = ( LWORK.EQ.-1 ) -* -* NQ is the order of Q and NW is the minimum dimension of WORK -* - IF( LEFT ) THEN - NQ = M - NW = N - ELSE - NQ = N - NW = M - END IF - IF( .NOT.LEFT .AND. .NOT.LSAME( SIDE, 'R' ) ) THEN - INFO = -1 - ELSE IF( .NOT.NOTRAN .AND. .NOT.LSAME( TRANS, 'C' ) ) THEN - INFO = -2 - ELSE IF( M.LT.0 ) THEN - INFO = -3 - ELSE IF( N.LT.0 ) THEN - INFO = -4 - ELSE IF( K.LT.0 .OR. K.GT.NQ ) THEN - INFO = -5 - ELSE IF( LDA.LT.MAX( 1, NQ ) ) THEN - INFO = -7 - ELSE IF( LDC.LT.MAX( 1, M ) ) THEN - INFO = -10 - ELSE IF( LWORK.LT.MAX( 1, NW ) .AND. .NOT.LQUERY ) THEN - INFO = -12 - END IF -* - IF( INFO.EQ.0 ) THEN -* -* Determine the block size. NB may be at most NBMAX, where NBMAX -* is used to define the local array T. -* - NB = MIN( NBMAX, ILAENV( 1, 'ZUNMQR', SIDE // TRANS, M, N, K, - $ -1 ) ) - LWKOPT = MAX( 1, NW )*NB - WORK( 1 ) = LWKOPT - END IF -* - IF( INFO.NE.0 ) THEN - CALL XERBLA( 'ZUNMQR', -INFO ) - RETURN - ELSE IF( LQUERY ) THEN - RETURN - END IF -* -* Quick return if possible -* - IF( M.EQ.0 .OR. N.EQ.0 .OR. K.EQ.0 ) THEN - WORK( 1 ) = 1 - RETURN - END IF -* - NBMIN = 2 - LDWORK = NW - IF( NB.GT.1 .AND. NB.LT.K ) THEN - IWS = NW*NB - IF( LWORK.LT.IWS ) THEN - NB = LWORK / LDWORK - NBMIN = MAX( 2, ILAENV( 2, 'ZUNMQR', SIDE // TRANS, M, N, K, - $ -1 ) ) - END IF - ELSE - IWS = NW - END IF -* - IF( NB.LT.NBMIN .OR. NB.GE.K ) THEN -* -* Use unblocked code -* - CALL ZUNM2R( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC, WORK, - $ IINFO ) - ELSE -* -* Use blocked code -* - IF( ( LEFT .AND. .NOT.NOTRAN ) .OR. - $ ( .NOT.LEFT .AND. NOTRAN ) ) THEN - I1 = 1 - I2 = K - I3 = NB - ELSE - I1 = ( ( K-1 ) / NB )*NB + 1 - I2 = 1 - I3 = -NB - END IF -* - IF( LEFT ) THEN - NI = N - JC = 1 - ELSE - MI = M - IC = 1 - END IF -* - DO 10 I = I1, I2, I3 - IB = MIN( NB, K-I+1 ) -* -* Form the triangular factor of the block reflector -* H = H(i) H(i+1) . . . H(i+ib-1) -* - CALL ZLARFT( 'Forward', 'Columnwise', NQ-I+1, IB, A( I, I ), - $ LDA, TAU( I ), T, LDT ) - IF( LEFT ) THEN -* -* H or H' is applied to C(i:m,1:n) -* - MI = M - I + 1 - IC = I - ELSE -* -* H or H' is applied to C(1:m,i:n) -* - NI = N - I + 1 - JC = I - END IF -* -* Apply H or H' -* - CALL ZLARFB( SIDE, TRANS, 'Forward', 'Columnwise', MI, NI, - $ IB, A( I, I ), LDA, T, LDT, C( IC, JC ), LDC, - $ WORK, LDWORK ) - 10 CONTINUE - END IF - WORK( 1 ) = LWKOPT - RETURN -* -* End of ZUNMQR -* - END diff --git a/src/LAPACK/zunmtr.f b/src/LAPACK/zunmtr.f deleted file mode 100644 index a3b2b12..0000000 --- a/src/LAPACK/zunmtr.f +++ /dev/null @@ -1,222 +0,0 @@ - SUBROUTINE ZUNMTR( SIDE, UPLO, TRANS, M, N, A, LDA, TAU, C, LDC, - $ WORK, LWORK, INFO ) -* -* -- LAPACK routine (version 3.1) -- -* Univ. of Tennessee, Univ. of California Berkeley and NAG Ltd.. -* November 2006 -* -* .. Scalar Arguments .. - CHARACTER SIDE, TRANS, UPLO - INTEGER INFO, LDA, LDC, LWORK, M, N -* .. -* .. Array Arguments .. - COMPLEX*16 A( LDA, * ), C( LDC, * ), TAU( * ), WORK( * ) -* .. -* -* Purpose -* ======= -* -* ZUNMTR overwrites the general complex M-by-N matrix C with -* -* SIDE = 'L' SIDE = 'R' -* TRANS = 'N': Q * C C * Q -* TRANS = 'C': Q**H * C C * Q**H -* -* where Q is a complex unitary matrix of order nq, with nq = m if -* SIDE = 'L' and nq = n if SIDE = 'R'. Q is defined as the product of -* nq-1 elementary reflectors, as returned by ZHETRD: -* -* if UPLO = 'U', Q = H(nq-1) . . . H(2) H(1); -* -* if UPLO = 'L', Q = H(1) H(2) . . . H(nq-1). -* -* Arguments -* ========= -* -* SIDE (input) CHARACTER*1 -* = 'L': apply Q or Q**H from the Left; -* = 'R': apply Q or Q**H from the Right. -* -* UPLO (input) CHARACTER*1 -* = 'U': Upper triangle of A contains elementary reflectors -* from ZHETRD; -* = 'L': Lower triangle of A contains elementary reflectors -* from ZHETRD. -* -* TRANS (input) CHARACTER*1 -* = 'N': No transpose, apply Q; -* = 'C': Conjugate transpose, apply Q**H. -* -* M (input) INTEGER -* The number of rows of the matrix C. M >= 0. -* -* N (input) INTEGER -* The number of columns of the matrix C. N >= 0. -* -* A (input) COMPLEX*16 array, dimension -* (LDA,M) if SIDE = 'L' -* (LDA,N) if SIDE = 'R' -* The vectors which define the elementary reflectors, as -* returned by ZHETRD. -* -* LDA (input) INTEGER -* The leading dimension of the array A. -* LDA >= max(1,M) if SIDE = 'L'; LDA >= max(1,N) if SIDE = 'R'. -* -* TAU (input) COMPLEX*16 array, dimension -* (M-1) if SIDE = 'L' -* (N-1) if SIDE = 'R' -* TAU(i) must contain the scalar factor of the elementary -* reflector H(i), as returned by ZHETRD. -* -* C (input/output) COMPLEX*16 array, dimension (LDC,N) -* On entry, the M-by-N matrix C. -* On exit, C is overwritten by Q*C or Q**H*C or C*Q**H or C*Q. -* -* LDC (input) INTEGER -* The leading dimension of the array C. LDC >= max(1,M). -* -* WORK (workspace/output) COMPLEX*16 array, dimension (MAX(1,LWORK)) -* On exit, if INFO = 0, WORK(1) returns the optimal LWORK. -* -* LWORK (input) INTEGER -* The dimension of the array WORK. -* If SIDE = 'L', LWORK >= max(1,N); -* if SIDE = 'R', LWORK >= max(1,M). -* For optimum performance LWORK >= N*NB if SIDE = 'L', and -* LWORK >=M*NB if SIDE = 'R', where NB is the optimal -* blocksize. -* -* If LWORK = -1, then a workspace query is assumed; the routine -* only calculates the optimal size of the WORK array, returns -* this value as the first entry of the WORK array, and no error -* message related to LWORK is issued by XERBLA. -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -i, the i-th argument had an illegal value -* -* ===================================================================== -* -* .. Local Scalars .. - LOGICAL LEFT, LQUERY, UPPER - INTEGER I1, I2, IINFO, LWKOPT, MI, NB, NI, NQ, NW -* .. -* .. External Functions .. - LOGICAL LSAME - INTEGER ILAENV - EXTERNAL LSAME, ILAENV -* .. -* .. External Subroutines .. - EXTERNAL XERBLA, ZUNMQL, ZUNMQR -* .. -* .. Intrinsic Functions .. - INTRINSIC MAX -* .. -* .. Executable Statements .. -* -* Test the input arguments -* - INFO = 0 - LEFT = LSAME( SIDE, 'L' ) - UPPER = LSAME( UPLO, 'U' ) - LQUERY = ( LWORK.EQ.-1 ) -* -* NQ is the order of Q and NW is the minimum dimension of WORK -* - IF( LEFT ) THEN - NQ = M - NW = N - ELSE - NQ = N - NW = M - END IF - IF( .NOT.LEFT .AND. .NOT.LSAME( SIDE, 'R' ) ) THEN - INFO = -1 - ELSE IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN - INFO = -2 - ELSE IF( .NOT.LSAME( TRANS, 'N' ) .AND. .NOT.LSAME( TRANS, 'C' ) ) - $ THEN - INFO = -3 - ELSE IF( M.LT.0 ) THEN - INFO = -4 - ELSE IF( N.LT.0 ) THEN - INFO = -5 - ELSE IF( LDA.LT.MAX( 1, NQ ) ) THEN - INFO = -7 - ELSE IF( LDC.LT.MAX( 1, M ) ) THEN - INFO = -10 - ELSE IF( LWORK.LT.MAX( 1, NW ) .AND. .NOT.LQUERY ) THEN - INFO = -12 - END IF -* - IF( INFO.EQ.0 ) THEN - IF( UPPER ) THEN - IF( LEFT ) THEN - NB = ILAENV( 1, 'ZUNMQL', SIDE // TRANS, M-1, N, M-1, - $ -1 ) - ELSE - NB = ILAENV( 1, 'ZUNMQL', SIDE // TRANS, M, N-1, N-1, - $ -1 ) - END IF - ELSE - IF( LEFT ) THEN - NB = ILAENV( 1, 'ZUNMQR', SIDE // TRANS, M-1, N, M-1, - $ -1 ) - ELSE - NB = ILAENV( 1, 'ZUNMQR', SIDE // TRANS, M, N-1, N-1, - $ -1 ) - END IF - END IF - LWKOPT = MAX( 1, NW )*NB - WORK( 1 ) = LWKOPT - END IF -* - IF( INFO.NE.0 ) THEN - CALL XERBLA( 'ZUNMTR', -INFO ) - RETURN - ELSE IF( LQUERY ) THEN - RETURN - END IF -* -* Quick return if possible -* - IF( M.EQ.0 .OR. N.EQ.0 .OR. NQ.EQ.1 ) THEN - WORK( 1 ) = 1 - RETURN - END IF -* - IF( LEFT ) THEN - MI = M - 1 - NI = N - ELSE - MI = M - NI = N - 1 - END IF -* - IF( UPPER ) THEN -* -* Q was determined by a call to ZHETRD with UPLO = 'U' -* - CALL ZUNMQL( SIDE, TRANS, MI, NI, NQ-1, A( 1, 2 ), LDA, TAU, C, - $ LDC, WORK, LWORK, IINFO ) - ELSE -* -* Q was determined by a call to ZHETRD with UPLO = 'L' -* - IF( LEFT ) THEN - I1 = 2 - I2 = 1 - ELSE - I1 = 1 - I2 = 2 - END IF - CALL ZUNMQR( SIDE, TRANS, MI, NI, NQ-1, A( 2, 1 ), LDA, TAU, - $ C( I1, I2 ), LDC, WORK, LWORK, IINFO ) - END IF - WORK( 1 ) = LWKOPT - RETURN -* -* End of ZUNMTR -* - END diff --git a/src/Makefile b/src/Makefile index cf12a11..19c4056 100644 --- a/src/Makefile +++ b/src/Makefile @@ -28,29 +28,28 @@ SRC_routines_flux = \ zpotclmt.f90 writegeom.f90 nfftifc.f90 zfftifc.f90 allatoms.f90 gridsize.f90 \ poteff.f90 genrmesh.f90 readfermi.f90 potcoul.f90 gensfacgp.f90 \ checkmt.f90 zfinp.f90 match.f90 forcek.f90 writeefg.f90 packeff.f90 \ - findsymlat.f90 genffacg.f90 mixerifc.f90 mixadapt.f90 \ + findsymlat.f90 genffacg.f90 mixerifc.f90 \ genlofr.f90 atom.f90 writefermi.f90 writekpts.f90 fsmfield.f90 mossbauer.f90 \ - occupy.f90 writelinen.f90 writeinfo.f90 readinput.f90 charge.f90 moment.f90 \ - writesym.f90 genidxlo.f90 gencore.f90 addrhocr.f90 gengvec.f90 \ - genshtmat.f90 plot1d.f90 plot2d.f90 plot3d.f90 updatpos.f90 writeiad.f90 \ - symvect.f90 vecplot.f90 genylmg.f90 linengy.f90 init0.f90 init1.f90 \ - gengpvec.f90 genpmat.f90 ggamt.f90 ggair.f90 genveffig.f90 gencfun.f90 \ - genapwfr.f90 seceqnfv.f90 seceqnsv.f90 seceqnss.f90 getngkmax.f90 \ - dos.f90 rhoinit.f90 potplot.f90 writestate.f90 \ - potxc.f90 zpotcoul.f90 gndstate.f90 rhovalk.f90 readstate.f90 bandstr.f90 \ - writeeval.f90 rhoplot.f90 gwf2val.f90 gwf2cr.f90 \ - rfarray.f90 fermisurf.f90 symrvfir.f90 \ - symrvf.f90 symrfmt.f90 wfplot.f90 hmlrad.f90 olprad.f90 olpistl.f90 olpaa.f90 \ - olpalo.f90 olplolo.f90 hmlistl.f90 hmlaa.f90 hmlalo.f90 hmllolo.f90 init2.f90 \ - writelsj.f90 wavefcr.f90 gradrf.f90 dbxcplot.f90 effmass.f90 \ - projsbf.f90 seceqnhf.f90 writelat.f90 energynn.f90 findigp0.f90 \ - writeengy.f90 writechg.f90 writeforce.f90 genjlgpr.f90 findkpt.f90 \ - putevalfv.f90 getevalfv.f90 putevalsv.f90 getevalsv.f90 putoccsv.f90 \ - getoccsv.f90 putevecfv.f90 getevecfv.f90 putevecsv.f90 getevecsv.f90 \ - delevec.f90 genvmatk.f90 genvmat.f90 genwfsv.f90 gendmat.f90 \ - findsymsite.f90 geomplot.f90 hartfock.f90 genkinmat.f90 energykncr.f90 \ - zfint.f90 rfpack.f90 rfint.f90 writefsm.f90 genbmatk.f90 seceqnit.f90 \ - gdft.f90 genexpiqr.f90 writeexpiqr.f90 elnes.f90 symdmat.f90 genlmirep.f90 + occupy.f90 writelinen.f90 writeinfo.f90 readinput.f90 readspecies.f90 \ + charge.f90 moment.f90 writesym.f90 genidxlo.f90 gencore.f90 addrhocr.f90 \ + gengvec.f90 genshtmat.f90 plot1d.f90 plot2d.f90 plot3d.f90 updatpos.f90 \ + writeiad.f90 symvect.f90 vecplot.f90 genylmg.f90 linengy.f90 init0.f90 \ + init1.f90 gengpvec.f90 genpmat.f90 ggamt.f90 ggair.f90 genveffig.f90 \ + gencfun.f90 genapwfr.f90 seceqnfv.f90 seceqnsv.f90 seceqnss.f90 getngkmax.f90 \ + dos.f90 rhoinit.f90 potplot.f90 writestate.f90 potxc.f90 zpotcoul.f90 \ + gndstate.f90 rhovalk.f90 readstate.f90 bandstr.f90 writeeval.f90 rhoplot.f90 \ + gwf2val.f90 gwf2cr.f90 rfarray.f90 fermisurf.f90 symrvfir.f90 symrvf.f90 \ + symrfmt.f90 wfplot.f90 hmlrad.f90 olprad.f90 olpistl.f90 olpaa.f90 olpalo.f90 \ + olplolo.f90 hmlistl.f90 hmlaa.f90 hmlalo.f90 hmllolo.f90 init2.f90 \ + writelsj.f90 wavefcr.f90 gradrf.f90 dbxcplot.f90 effmass.f90 projsbf.f90 \ + seceqnhf.f90 writelat.f90 energynn.f90 findigp0.f90 writeengy.f90 \ + writechg.f90 writeforce.f90 genjlgpr.f90 findkpt.f90 putevalfv.f90 \ + getevalfv.f90 putevalsv.f90 getevalsv.f90 putoccsv.f90 getoccsv.f90 \ + putevecfv.f90 getevecfv.f90 putevecsv.f90 getevecsv.f90 delevec.f90 \ + genvmatk.f90 genvmat.f90 genwfsv.f90 gendmat.f90 findsymsite.f90 geomplot.f90 \ + hartfock.f90 genkinmat.f90 energykncr.f90 zfint.f90 rfpack.f90 rfint.f90 \ + writefsm.f90 genbmatk.f90 seceqnit.f90 gdft.f90 genexpiqr.f90 writeexpiqr.f90 \ + elnes.f90 symdmat.f90 genlmirep.f90 SRC_phonon = \ phonon.f90 dyntask.f90 phcell.f90 phdisp.f90 readdyn.f90 dynqtor.f90 \ @@ -89,7 +88,9 @@ SRC_lib = \ rdirac.f90 rschrodint.f90 rschroddme.f90 rschrodapp.f90 reciplat.f90 \ connect.f90 flushifc.f90 spline.f90 writewiq2.f90 rfinterp.f90 rfmtctof.f90 \ fderiv.f90 fsmooth.f90 rotaxang.f90 i3minv.f90 axangsu2.f90 z2mm.f90 \ - z2mctm.f90 z2mmct.f90 potnucl.f90 timesec.f90 rfirvec.f90 vecfbz.f90 + z2mctm.f90 z2mmct.f90 potnucl.f90 timesec.f90 rfirvec.f90 vecfbz.f90 \ + mixadapt.f90 mixpulay.f90 + SRC_lib_flux = diff --git a/src/energy.f90 b/src/energy.f90 index 0897c0b..41472d0 100644 --- a/src/energy.f90 +++ b/src/energy.f90 @@ -142,7 +142,7 @@ engycl=engynn+engyen+engyhar ! exchange energy from the density engyx=rfinp(1,rhomt,exmt,rhoir,exir) ! exact exchange for OEP-EXX or Hartree-Fock on last iteration -if ((xctype.lt.0).or.(task.eq.5)) then +if ((xctype.lt.0).or.(task.eq.5).or.(task.eq.6)) then if (tlast) call exxengy end if !----------------------------! @@ -150,7 +150,7 @@ end if !----------------------------! engyc=rfinp(1,rhomt,ecmt,rhoir,ecir) ! zero correlation energy for Hartree-Fock -if (task.eq.5) engyc=0.d0 +if ((task.eq.5).or.(task.eq.6)) engyc=0.d0 !----------------------! ! LDA+U energy ! !----------------------! @@ -193,7 +193,7 @@ end do ! core electron kinetic energy call energykncr ! total electron kinetic energy -if (task.eq.5) then +if ((task.eq.5).or.(task.eq.6)) then ! Hartree-Fock case engykn=engykncr ! kinetic energy from valence states diff --git a/src/fermisurf.f90 b/src/fermisurf.f90 dissimilarity index 69% index 2337b4b..027ab8a 100644 --- a/src/fermisurf.f90 +++ b/src/fermisurf.f90 @@ -1,74 +1,141 @@ - -! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. -! This file is distributed under the terms of the GNU General Public License. -! See the file COPYING for license details. - -subroutine fermisurf -use modmain -implicit none -! local variables -integer ik,ist,ist1,ist2,nst -integer ng(3),i1,i2,i3,j1,j2,j3 -real(8) prd,v1(3),v2(3) -! initialise universal variables -call init0 -call init1 -! read Fermi energy from file -call readfermi -! get eigenvalues from file -do ik=1,nkpt - call getevalsv(vkl(:,ik),evalsv(:,ik)) -end do -! states to include in plot (task=101) -ist=(nstfv-nempty)*nspinor -ist1=max(ist-nstfsp/2,1) -ist2=min(ist+nstfsp/2,nstsv) -nst=min(ist2-ist1+1,30) -! produce Fermi surface plot -open(50,file='FERMISURF.OUT',action='WRITE',form='FORMATTED') -ng(:)=nup3d(:)*ngridk(:) -if (task.eq.100) then - write(50,'(3I6," : grid size")') ng -else - write(50,'(4I6," : grid size, number of states")') ng,nst -end if -do i3=0,nup3d(3)-1 - do j3=0,ngridk(3)-1 - do i2=0,nup3d(2)-1 - do j2=0,ngridk(2)-1 - do i1=0,nup3d(1)-1 - do j1=0,ngridk(1)-1 - v1(1)=dble(i1)+(dble(j1)+vkloff(1))/dble(ngridk(1)) - v1(2)=dble(i2)+(dble(j2)+vkloff(2))/dble(ngridk(2)) - v1(3)=dble(i3)+(dble(j3)+vkloff(3))/dble(ngridk(3)) - v2(:)=v1(1)*bvec(:,1)+v1(2)*bvec(:,2)+v1(3)*bvec(:,3) - ik=ikmap(j1,j2,j3) - if (task.eq.100) then -! write the product of eigenvalues minus the Fermi energy - prd=1.d0 - do ist=1,nstsv - prd=prd*(evalsv(ist,ik)-efermi) - end do - write(50,'(4G18.10)') v2,prd - else -! write the eigenvalues minus the Fermi energy separately - write(50,'(40F14.8)') v2,(evalsv(ist+ist1-1,ik)-efermi,ist=1,nst) - end if - end do - end do - end do - end do - end do -end do -close(50) -write(*,*) -write(*,'("Info(fermisurf):")') -write(*,'(" 3D Fermi surface data written to FERMISURF.OUT")') -if (task.eq.100) then - write(*,'(" in terms of the product of eigenvalues minus the Fermi energy")') -else - write(*,'(" in terms of separate eigenvalues minus the Fermi energy")') -end if -write(*,*) -return -end subroutine + +! Copyright (C) 2002-2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. +! This file is distributed under the terms of the GNU General Public License. +! See the file COPYING for license details. + +subroutine fermisurf +use modmain +implicit none +! local variables +integer ik,jk,ist +integer ist0,ist1,nst +real(8) prd1,prd2 +! allocatable arrays +real(8), allocatable :: evalfv(:,:) +complex(8), allocatable :: evecfv(:,:,:) +complex(8), allocatable :: evecsv(:,:) +! initialise universal variables +call init0 +call init1 +! read density and potentials from file +call readstate +! read Fermi energy from file +call readfermi +! find the new linearisation energies +call linengy +! generate the APW radial functions +call genapwfr +! generate the local-orbital radial functions +call genlofr +! compute the overlap radial integrals +call olprad +! compute the Hamiltonian radial integrals +call hmlrad +! begin parallel loop over reduced k-points set +!$OMP PARALLEL DEFAULT(SHARED) & +!$OMP PRIVATE(evalfv,evecfv,evecsv) +!$OMP DO +do ik=1,nkpt + allocate(evalfv(nstfv,nspnfv)) + allocate(evecfv(nmatmax,nstfv,nspnfv)) + allocate(evecsv(nstsv,nstsv)) +!$OMP CRITICAL + write(*,'("Info(fermisurf): ",I6," of ",I6," k-points")') ik,nkpt +!$OMP END CRITICAL +! solve the first- and second-variational secular equations + call seceqn(ik,evalfv,evecfv,evecsv) + deallocate(evalfv,evecfv,evecsv) +! end loop over reduced k-points set +end do +!$OMP END DO +!$OMP END PARALLEL +if (ndmag.eq.1) then +! special case of collinear magnetism + open(50,file='FERMISURF_UP.OUT',action='WRITE',form='FORMATTED') + open(51,file='FERMISURF_DN.OUT',action='WRITE',form='FORMATTED') + if (task.eq.100) then +! write product of eigenstates minus the Fermi energy + write(50,'(3I6," : grid size")') np3d(:) + write(51,'(3I6," : grid size")') np3d(:) + do ik=1,nkptnr + jk=ikmap(ivknr(1,ik),ivknr(2,ik),ivknr(3,ik)) + prd1=1.d0 + prd2=1.d0 + do ist=1,nstfv + prd1=prd1*(evalsv(ist,jk)-efermi) + prd2=prd2*(evalsv(nstfv+ist,jk)-efermi) + end do + write(50,'(4G18.10)') vkcnr(:,ik),prd1 + write(51,'(4G18.10)') vkcnr(:,ik),prd2 + end do + else +! write the eigenvalues minus the Fermi energy separately + ist=nstfv-nempty + ist0=max(ist-nstfsp/2,1) + ist1=min(ist+nstfsp/2,nstfv) + nst=ist1-ist0+1 + write(50,'(4I6," : grid size, number of states")') np3d(:),nst + write(51,'(4I6," : grid size, number of states")') np3d(:),nst + do ik=1,nkptnr + jk=ikmap(ivknr(1,ik),ivknr(2,ik),ivknr(3,ik)) + write(50,'(G18.10)',advance='NO') vkcnr(:,ik) + write(51,'(G18.10)',advance='NO') vkcnr(:,ik) + do ist=ist0,ist1 + write(50,'(F14.8)',advance='NO') evalsv(ist,jk)-efermi + write(51,'(F14.8)',advance='NO') evalsv(nstfv+ist,jk)-efermi + end do + write(50,*) + write(51,*) + end do + end if + close(50) + close(51) +else +! spin-unpolarised and non-collinear cases + open(50,file='FERMISURF.OUT',action='WRITE',form='FORMATTED') + if (task.eq.100) then +! write product of eigenstates minus the Fermi energy + write(50,'(3I6," : grid size")') np3d(:) + do ik=1,nkptnr + jk=ikmap(ivknr(1,ik),ivknr(2,ik),ivknr(3,ik)) + prd1=1.d0 + do ist=1,nstsv + prd1=prd1*(evalsv(ist,jk)-efermi) + end do + write(50,'(4G18.10)') vkcnr(:,ik),prd1 + end do + else +! write the eigenvalues minus the Fermi energy separately + ist=(nstfv-nempty)*nspinor + ist0=max(ist-nstfsp/2,1) + ist1=min(ist+nstfsp/2,nstsv) + nst=ist1-ist0+1 + write(50,'(4I6," : grid size, number of states")') np3d(:),nst + do ik=1,nkptnr + jk=ikmap(ivknr(1,ik),ivknr(2,ik),ivknr(3,ik)) + write(50,'(3G18.10)',advance='NO') vkcnr(:,ik) + do ist=ist0,ist1 + write(50,'(F14.8)',advance='NO') evalsv(ist,jk)-efermi + end do + write(50,*) + end do + end if + close(50) +end if +write(*,*) +write(*,'("Info(fermisurf):")') +if (ndmag.eq.1) then + write(*,'(" 3D Fermi surface data written to FERMISURF_UP.OUT and& + & FERMISURF_DN.OUT")') +else + write(*,'(" 3D Fermi surface data written to FERMISURF.OUT")') +end if +if (task.eq.100) then + write(*,'(" in terms of the product of eigenvalues minus the Fermi energy")') +else + write(*,'(" in terms of separate eigenvalues minus the Fermi energy")') +end if +write(*,*) +return +end subroutine + diff --git a/src/genppts.f90 b/src/genppts.f90 index 3832a94..59f8deb 100644 --- a/src/genppts.f90 +++ b/src/genppts.f90 @@ -6,7 +6,7 @@ !BOP ! !ROUTINE: genppts ! !INTERFACE: -subroutine genppts(reducep,tfbz,ngridp,vploff,nppt,ipmap,ivp,vpl,vpc,wppt) +subroutine genppts(reducep,tfbz,ngridp,boxl,nppt,ipmap,ivp,vpl,vpc,wppt) ! !USES: use modmain ! !INPUT/OUTPUT PARAMETERS: @@ -14,7 +14,8 @@ use modmain ! tfbz : .true. if vpl and vpc should be mapped to the first Brillouin ! zone (in,logical) ! ngridp : p-point grid size (in,integer(3)) -! vploff : offset of p-point grid in lattice coordinates (in,real(3)) +! boxl : corners of box containing p-points in lattice coordinates, the +! first vector is the origin (in,real(3,4)) ! nppt : total number of p-points (out,integer) ! ipmap : map from integer grid to p-point index ! (out,integer(0:ngridp(1)-1,0:ngridp(2)-1,0:ngridp(3)-1)) @@ -30,14 +31,20 @@ use modmain ! are stored in global arrays, the points passed to this and other routines ! are referred to as $p$-points. If {\tt reducep} is {\tt .true.} the set is ! reduced with the spatial part of the crystal symmetries. In lattice -! coordinates the vectors are given by -! $$ {\bf p}=(\frac{i_1}{n_1},\frac{i_2}{n_2},\frac{i_3}{n_3})+ -! {\bf v}_{\rm off}, $$ -! where $i_j$ runs from 0 to $n_j-1$ and $0\le{\bf v}_{{\rm off};j}<1$ for -! $j=1,2,3$. If {\tt tfbz} is {\tt .true.}, then the vectors {\tt vpl} and -! {\tt vpc} are mapped to the first Brillouin zone. The $p$-point weights are -! stored in {\tt wppt} and the array {\tt ipmap} contains the map from the -! integer coordinates to the reduced index. +! coordinates, the ${\bf p}$ vectors are given by +! $$ {\bf p}=\left(\begin{matrix} & & \\ +! {\bf B}_2-{\bf B}_1 & {\bf B}_3-{\bf B}_1 & {\bf B}_4-{\bf B}_1 \\ +! & & \end{matrix}\right) +! \left(\begin{matrix}i_1/n_1 \\ i_2/n_2 \\ i_3/n_3 \end{matrix}\right) +! +{\bf B}_1 $$ +! where $i_j$ runs from 0 to $n_j-1$, and the ${\bf B}$ vectors define the +! corners of a box with ${\bf B}_1$ as the origin. If {\tt tfbz} is +! {\tt .true.} then the vectors {\tt vpl} (and {\tt vpc}) are mapped to the +! first Brillouin zone. If {\tt tfbz} is {\tt .false.} and {\tt reducep} is +! {\tt .true.} then the coordinates of {\tt vpl} are mapped to the $[0,1)$ +! interval. The $p$-point weights are stored in {\tt wppt} and the array +! {\tt ipmap} contains the map from the integer coordinates to the reduced +! index. ! ! !REVISION HISTORY: ! Created August 2002 (JKD) @@ -50,7 +57,7 @@ implicit none logical, intent(in) :: reducep logical, intent(in) :: tfbz integer, intent(in) :: ngridp(3) -real(8), intent(in) :: vploff(3) +real(8), intent(in) :: boxl(3,4) integer, intent(out) :: nppt integer, intent(out) :: ipmap(0:ngridp(1)-1,0:ngridp(2)-1,0:ngridp(3)-1) integer, intent(out) :: ivp(3,ngridp(1)*ngridp(2)*ngridp(3)) @@ -60,40 +67,38 @@ real(8), intent(out) :: wppt(ngridp(1)*ngridp(2)*ngridp(3)) ! local variables integer i1,i2,i3,ip,jp integer isym,lspl,iv(3) -real(8) v1(3),v2(3) -real(8) s(3,3),t1,t2 +real(8) v1(3),v2(3),v3(3) +real(8) b(3,3),s(3,3),t1,t2 if ((ngridp(1).le.0).or.(ngridp(2).le.0).or.(ngridp(3).le.0)) then write(*,*) write(*,'("Error(genppts): invalid ngridp : ",3I8)') ngridp write(*,*) stop end if -if ((vploff(1).lt.0.d0).or.(vploff(1).gt.1.d0-epslat).or. & - (vploff(2).lt.0.d0).or.(vploff(2).gt.1.d0-epslat).or. & - (vploff(3).lt.0.d0).or.(vploff(3).gt.1.d0-epslat)) then - write(*,*) - write(*,'("Error(genppts): vploff not in [0,1) interval : ",3G18.10)') & - vploff - write(*,*) - stop -end if +! box vector matrix +b(:,1)=boxl(:,2)-boxl(:,1) +b(:,2)=boxl(:,3)-boxl(:,1) +b(:,3)=boxl(:,4)-boxl(:,1) t1=1.d0/dble(ngridp(1)*ngridp(2)*ngridp(3)) ip=0 do i3=0,ngridp(3)-1 - v1(3)=(dble(i3)+vploff(3))/dble(ngridp(3)) + v1(3)=dble(i3)/dble(ngridp(3)) do i2=0,ngridp(2)-1 - v1(2)=(dble(i2)+vploff(2))/dble(ngridp(2)) + v1(2)=dble(i2)/dble(ngridp(2)) do i1=0,ngridp(1)-1 - v1(1)=(dble(i1)+vploff(1))/dble(ngridp(1)) + v1(1)=dble(i1)/dble(ngridp(1)) + call r3mv(b,v1,v2) + v2(:)=v2(:)+boxl(:,1) if (reducep) then + call r3frac(epslat,v2,iv) ! determine if this point is equivalent to one already in the set do isym=1,nsymcrys lspl=lsplsymc(isym) s(:,:)=dble(symlat(:,:,lspl)) - call r3mtv(s,v1,v2) - call r3frac(epslat,v2,iv) + call r3mtv(s,v2,v3) + call r3frac(epslat,v3,iv) do jp=1,ip - t2=abs(vpl(1,jp)-v2(1))+abs(vpl(2,jp)-v2(2))+abs(vpl(3,jp)-v2(3)) + t2=abs(vpl(1,jp)-v3(1))+abs(vpl(2,jp)-v3(2))+abs(vpl(3,jp)-v3(3)) if (t2.lt.epslat) then ! equivalent k-point found so add to current weight ipmap(i1,i2,i3)=jp @@ -107,7 +112,7 @@ do i3=0,ngridp(3)-1 ip=ip+1 ipmap(i1,i2,i3)=ip ivp(1,ip)=i1; ivp(2,ip)=i2; ivp(3,ip)=i3 - vpl(:,ip)=v1(:) + vpl(:,ip)=v2(:) wppt(ip)=t1 10 continue end do diff --git a/src/getevecfv.f90 b/src/getevecfv.f90 index a8642fc..694ea59 100644 --- a/src/getevecfv.f90 +++ b/src/getevecfv.f90 @@ -1,10 +1,28 @@ -! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. +! Copyright (C) 2007-2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. +!BOP +! !ROUTINE: getevecfv +! !INTERFACE: subroutine getevecfv(vpl,vgpl,evecfv) +! !USES: use modmain +! !INPUT/OUTPUT PARAMETERS: +! vpl : p-point vector in lattice coordinates (in,real(3)) +! vgpl : G+p-vectors in lattice coordinates (out,real(3,ngkmax)) +! evecfv : first-variational eigenvectors (out,complex(nmatmax,nstfv,nspnfv)) +! !DESCRIPTION: +! Reads in a first-variational eigenvector from file. If the input $k$-point, +! ${\bf p}$, is not in the reduced set, then the eigenvector of the equivalent +! point is read in and the required rotation/translation operations applied. +! +! !REVISION HISTORY: +! Created Feburary 2007 (JKD) +! Fixed transformation error, October 2007 (JKD, Anton Kozhevnikov) +!EOP +!BOC implicit none ! arguments real(8), intent(in) :: vpl(3) @@ -13,7 +31,7 @@ complex(8), intent(out) :: evecfv(nmatmax,nstfv,nspnfv) ! local variables integer isym,lspl,ilspl integer ilo,l,m,lm,i -integer ik,igp,igk,ist +integer ik,igp,igk,ig integer is,ia,ja,ias,jas integer recl,nmatmax_,nstfv_,nspnfv_ real(8) vkl_(3),v(3),t1 @@ -67,8 +85,9 @@ if (nspnfv.ne.nspnfv_) then write(*,*) stop end if -! if symmetry element is the identity return -if (lspl.eq.1) return +! if p = k then return +t1=abs(vpl(1)-vkl(1,ik))+abs(vpl(2)-vkl(2,ik))+abs(vpl(3)-vkl(3,ik)) +if (t1.lt.epslat) return if (spinsprl) then write(*,*) write(*,'("Error(getevec): code limitation - cannot rotate spin-spiral & @@ -84,10 +103,12 @@ si(:,:)=symlat(:,:,ilspl) ! translate and rotate APW coefficients ! !-----------------------------------------------! allocate(evecfvt(nmatmax,nstfv)) -do ist=1,nstfv - do igk=1,ngk(1,ik) - evecfvt(igk,ist)=evecfv(igk,ist,1) - end do +do igk=1,ngk(1,ik) + ig=igkig(igk,1,ik) + v(:)=dble(ivg(:,ig)) + t1=-twopi*dot_product(v(:),vtlsymc(:,isym)) + zt1=cmplx(cos(t1),sin(t1),8) + evecfvt(igk,:)=zt1*evecfv(igk,:,1) end do do igk=1,ngk(1,ik) call r3mtv(si,vgkl(:,igk,1,ik),v) @@ -100,15 +121,19 @@ do igk=1,ngk(1,ik) end do 10 continue end do -deallocate(evecfvt) -! return if there are no local-orbitals -if (nlotot.le.0) return !---------------------------------------------------------! ! translate and rotate local-orbital coefficients ! !---------------------------------------------------------! +if (nlotot.le.0) goto 20 allocate(zflm1(lolmmax,nstfv),zflm2(lolmmax,nstfv)) +! make a copy of the local-orbital coefficients +do i=ngk(1,ik)+1,nmat(1,ik) + evecfvt(i,:)=evecfv(i,:,1) +end do ! spatial rotation symmetry matrix in Cartesian coordinates sc(:,:)=symlatc(:,:,lspl) +! rotate k-point by inverse symmetry matrix +call r3mtv(si,vkl(:,ik),v) do is=1,nspecies do ia=1,natoms(is) ias=idxas(ia,is) @@ -116,34 +141,32 @@ do is=1,nspecies ja=ieqatom(ia,is,isym) jas=idxas(ja,is) ! phase factor from translation - t1=-twopi*dot_product(vkl(:,ik),atposl(:,ia,is)) + t1=-twopi*dot_product(vkl(:,ik),atposl(:,ja,is)) zt1=cmplx(cos(t1),sin(t1),8) - call r3mtv(si,vkl(:,ik),v) - t1=twopi*dot_product(v(:),atposl(:,ja,is)) + t1=twopi*dot_product(v(:),atposl(:,ia,is)) zt1=zt1*cmplx(cos(t1),sin(t1),8) ! rotate local orbitals do ilo=1,nlorb(is) l=lorbl(ilo,is) zflm1(:,:)=0.d0 - do ist=1,nstfv - do m=-l,l - lm=idxlm(l,m) - i=ngk(1,ik)+idxlo(lm,ilo,ias) - zflm1(lm,ist)=evecfv(i,ist,1) - end do + do m=-l,l + lm=idxlm(l,m) + i=ngk(1,ik)+idxlo(lm,ilo,jas) + zflm1(lm,:)=evecfvt(i,:) end do call rotzflm(sc,l,nstfv,lolmmax,zflm1,zflm2) - do ist=1,nstfv - do m=-l,l - lm=idxlm(l,m) - i=ngk(1,ik)+idxlo(lm,ilo,jas) - evecfv(i,ist,1)=zt1*zflm2(lm,ist) - end do + do m=-l,l + lm=idxlm(l,m) + i=ngk(1,ik)+idxlo(lm,ilo,ias) + evecfv(i,:,1)=zt1*zflm2(lm,:) end do end do end do end do deallocate(zflm1,zflm2) +20 continue +deallocate(evecfvt) return end subroutine +!EOC diff --git a/src/gndstate.f90 b/src/gndstate.f90 index bb9eb01..a05325b 100644 --- a/src/gndstate.f90 +++ b/src/gndstate.f90 @@ -87,8 +87,9 @@ if (spinpol) n=n*(1+ndmag) if (ldapu.ne.0) n=n+2*lmmaxlu*lmmaxlu*nspinor*nspinor*natmtot ! allocate mixing arrays allocate(v(n)) +! determine the size of the mixer work array nwork=-1 -call mixerifc(mixtype,n,v,dv,nwork,work) +call mixerifc(mixtype,n,v,dv,nwork,v) allocate(work(nwork)) ! set stop flag tstop=.false. diff --git a/src/hartfock.f90 b/src/hartfock.f90 index edf88c5..0104f74 100644 --- a/src/hartfock.f90 +++ b/src/hartfock.f90 @@ -8,7 +8,7 @@ use modmain implicit none ! local variables logical exist -integer ik,idm +integer ik,is,ia,idm real(8) etp,de ! allocatable arrays complex(8), allocatable :: evecfv(:,:,:) @@ -26,6 +26,9 @@ open(62,file='FERMIDOS'//trim(filext),action='WRITE',form='FORMATTED') ! open MOMENT.OUT if required if (spinpol) open(63,file='MOMENT'//trim(filext),action='WRITE', & form='FORMATTED') +! open FORCEMAX.OUT if required +if (tforce) open(64,file='FORCEMAX'//trim(filext),action='WRITE', & + form='FORMATTED') ! open DENERGY.OUT open(65,file='DENERGY'//trim(filext),action='WRITE',form='FORMATTED') ! write out general information to INFO.OUT @@ -52,6 +55,7 @@ call hmlrad call genkinmat ! find the occupation numbers and Fermi energy call occupy +10 continue ! set last iteration flag tlast=.false. etp=0.d0 @@ -156,7 +160,7 @@ do iscl=1,maxscl write(63,'(3G18.10)') momtot(1:ndmag) call flushifc(63) end if - if (tlast) goto 10 + if (tlast) goto 20 ! compute the change in total energy and check for convergence if (iscl.ge.2) then de=abs(engytot-etp)/(abs(engytot)+1.d0) @@ -182,7 +186,7 @@ do iscl=1,maxscl close(50,status='DELETE') end if end do -10 continue +20 continue write(60,*) write(60,'("+------------------------------+")') write(60,'("| Self-consistent loop stopped |")') @@ -192,6 +196,54 @@ if (maxscl.gt.1) then write(60,*) write(60,'("Wrote STATE.OUT")') end if +!-----------------------! +! compute forces ! +!-----------------------! +if ((.not.tstop).and.(tforce)) then + call force +! output forces to INFO.OUT + call writeforce(60) +! write maximum force magnitude to FORCEMAX.OUT + write(64,'(G18.10)') forcemax + call flushifc(64) +end if +!---------------------------------------! +! perform structural relaxation ! +!---------------------------------------! +if ((.not.tstop).and.(task.eq.6)) then + write(60,*) + write(60,'("Maximum force magnitude (target) : ",G18.10," (",G18.10,")")') & + forcemax,epsforce + call flushifc(60) +! check force convergence + if (forcemax.le.epsforce) then + write(60,*) + write(60,'("Force convergence target achieved")') + goto 30 + end if +! update the atomic positions if forces are not converged + call updatpos + write(60,*) + write(60,'("+--------------------------+")') + write(60,'("| Updated atomic positions |")') + write(60,'("+--------------------------+")') + do is=1,nspecies + write(60,*) + write(60,'("Species : ",I4," (",A,")")') is,trim(spsymb(is)) + write(60,'(" atomic positions (lattice) :")') + do ia=1,natoms(is) + write(60,'(I4," : ",3F14.8)') ia,atposl(:,ia,is) + end do + end do +! add blank line to TOTENERGY.OUT, FERMIDOS.OUT, MOMENT.OUT and DENERGY.OUT + write(61,*) + write(62,*) + if (spinpol) write (63,*) + write(65,*) +! begin new self-consistent loop with updated positions + goto 10 +end if +30 continue write(60,*) write(60,'("+----------------------------------+")') write(60,'("| EXCITING version ",I1.1,".",I1.1,".",I3.3," stopped |")') version @@ -204,6 +256,8 @@ close(61) close(62) ! close the MOMENT.OUT file if (spinpol) close(63) +! close the FORCEMAX.OUT file +if (tforce) close(64) ! close the DENERGY.OUT file close(65) return diff --git a/src/init0.f90 b/src/init0.f90 index e6b0bf3..135fe97 100644 --- a/src/init0.f90 +++ b/src/init0.f90 @@ -132,7 +132,7 @@ end if ! spin-polarised calculations require second-variational eigenvectors if (spinpol) tevecsv=.true. ! Hartree-Fock/RDMFT requires second-variational eigenvectors -if ((task.eq.5).or.(task.eq.300)) tevecsv=.true. +if ((task.eq.5).or.(task.eq.6).or.(task.eq.300)) tevecsv=.true. ! get exchange-correlation functional data call getxcdata(xctype,xcdescr,xcspin,xcgrad) if ((spinpol).and.(xcspin.eq.0)) then @@ -169,9 +169,7 @@ else end if if ((ncmag).and.(xcgrad.gt.0)) then write(*,*) - write(*,'("Error(init0): GGA does not work with non-collinear magnetism")') - write(*,*) - stop + write(*,'("Warning(init0): GGA inconsistent with non-collinear magnetism")') end if ! set fixed spin moment effective field to zero bfsmc(:)=0.d0 diff --git a/src/init1.f90 b/src/init1.f90 index 9ee267b..3ba09df 100644 --- a/src/init1.f90 +++ b/src/init1.f90 @@ -22,7 +22,7 @@ implicit none integer ik,is,ia,ias,io,ilo integer i1,i2,i3,ispn,iv(3) integer l1,l2,l3,m1,m2,m3,lm1,lm2,lm3 -real(8) vl(3),vc(3) +real(8) vl(3),vc(3),boxl(3,4) real(8) ts0,ts1 ! external functions complex(8) gauntyry @@ -39,6 +39,15 @@ if (molecule) then vkloff(:)=0.d0 autokpt=.false. end if +! setup the default k-point box +boxl(:,:)=0.d0 +boxl(:,1)=vkloff(:)/dble(ngridk(:)) +boxl(1,2)=1.d0; boxl(2,3)=1.d0; boxl(3,4)=1.d0 +! k-point set and box for Fermi surface plots +if ((task.eq.100).or.(task.eq.101)) then + ngridk(:)=np3d(:) + boxl(:,:)=vclp3d(:,:) +end if if ((task.eq.20).or.(task.eq.21)) then ! for band structure plots generate k-points along a line call connect(bvec,nvp1d,npp1d,vvlp1d,vplp1d,dvp1d,dpp1d) @@ -93,7 +102,7 @@ else if (allocated(ikmap)) deallocate(ikmap) allocate(ikmap(0:ngridk(1)-1,0:ngridk(2)-1,0:ngridk(3)-1)) ! generate the reduced k-point set - call genppts(reducek,.false.,ngridk,vkloff,nkpt,ikmap,ivk,vkl,vkc,wkpt) + call genppts(reducek,.false.,ngridk,boxl,nkpt,ikmap,ivk,vkl,vkc,wkpt) ! allocate the non-reduced k-point set arrays nkptnr=ngridk(1)*ngridk(2)*ngridk(3) if (allocated(ivknr)) deallocate(ivknr) @@ -107,7 +116,7 @@ else if (allocated(ikmapnr)) deallocate(ikmapnr) allocate(ikmapnr(0:ngridk(1)-1,0:ngridk(2)-1,0:ngridk(3)-1)) ! generate the non-reduced k-point set - call genppts(.false.,.false.,ngridk,vkloff,nkptnr,ikmapnr,ivknr,vklnr,vkcnr, & + call genppts(.false.,.false.,ngridk,boxl,nkptnr,ikmapnr,ivknr,vklnr,vkcnr, & wkptnr) end if diff --git a/src/init2.f90 b/src/init2.f90 index 8b5ba0e..048151f 100644 --- a/src/init2.f90 +++ b/src/init2.f90 @@ -9,7 +9,7 @@ implicit none ! local variables integer is,ia,ist,ic,m real(8) ts0,ts1 -real(8) vqloff(3) +real(8) boxl(3,4) call timesec(ts0) @@ -19,7 +19,7 @@ call timesec(ts0) ! check if the system is an isolated molecule if (molecule) ngridq(:)=1 ! OEP, Hartree-Fock or RDMFT -if ((xctype.lt.0).or.(task.eq.5).or.(task.eq.300)) then +if ((xctype.lt.0).or.(task.eq.5).or.(task.eq.6).or.(task.eq.300)) then ngridq(:)=ngridk(:) reduceq=.false. end if @@ -34,16 +34,17 @@ if (allocated(wqpt)) deallocate(wqpt) allocate(wqpt(ngridq(1)*ngridq(2)*ngridq(3))) if (allocated(iqmap)) deallocate(iqmap) allocate(iqmap(0:ngridq(1)-1,0:ngridq(2)-1,0:ngridq(3)-1)) -! the q-point offset should always be zero -vqloff(:)=0.d0 +! setup the q-point box (offset should always be zero) +boxl(:,:)=0.d0 +boxl(1,2)=1.d0; boxl(2,3)=0.d0; boxl(3,4)=0.d0 ! generate the q-point set, note that the vectors vql and vqc are mapped to the ! first Brillouin zone -call genppts(reduceq,.true.,ngridq,vqloff,nqpt,iqmap,ivq,vql,vqc,wqpt) +call genppts(reduceq,.true.,ngridq,boxl,nqpt,iqmap,ivq,vql,vqc,wqpt) !-----------------------------------------------! ! OEP, Hartree-Fock and RDMFT variables ! !-----------------------------------------------! -if ((xctype.lt.0).or.(task.eq.5).or.(task.eq.300)) then +if ((xctype.lt.0).or.(task.eq.5).or.(task.eq.6).or.(task.eq.300)) then ! determine the 1/q^2 integral weights if required call genwiq2 ! output the 1/q^2 integrals to WIQ2.OUT @@ -83,7 +84,7 @@ if (xctype.lt.0) then zbxir(:,:)=0.d0 end if end if -if ((task.eq.5).or.(task.eq.300)) then +if ((task.eq.5).or.(task.eq.6).or.(task.eq.300)) then ! allocate the kinetic matrix elements for Hartree-Fock/RDMFT if (allocated(kinmatc)) deallocate(kinmatc) allocate(kinmatc(nstsv,nstsv,nkpt)) diff --git a/src/main.f90 b/src/main.f90 index e508163..c40989f 100644 --- a/src/main.f90 +++ b/src/main.f90 @@ -22,7 +22,7 @@ do itask=1,ntasks stop case(0,1,2,3) call gndstate - case(5) + case(5,6) call hartfock case(10) call dos @@ -89,7 +89,7 @@ stop end program !BOI -! !TITLE: The EXCITING Code Manual\\ Version 0.9.218 +! !TITLE: The EXCITING Code Manual\\ Version 0.9.224 ! !AUTHORS: J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl ! !AFFILIATION: ! !INTRODUCTION: Introduction @@ -114,17 +114,18 @@ end program ! Sushil Auluck, Frank Wagner, Fateh Kalarasse, J\"{u}rgen Spitaler, Stefano ! Pittalis, Nektarios Lathiotakis, Tobias Burnus, Stephan Sagmeister, ! Christian Meisenbichler, Francesco Cricchio, S\'{e}bastien Leb\`{e}gue, -! Yigang Zhang, Fritz K\"{o}rmann and Alexey Baranov. Special mention of David -! Singh's very useful book {\it Planewaves, Pseudopotentials and the LAPW -! Method} \cite{singh} must also be made. Finally we would like to acknowledge -! the generous support of Karl-Franzens-Universit\"{a}t Graz, as well as the -! EU Marie-Curie Research Training Networks initiative. +! Yigang Zhang, Fritz K\"{o}rmann, Alexey Baranov, Anton Kozhevnikov and +! Shigeru Suehara. Special mention of David Singh's very useful book +! {\it Planewaves, Pseudopotentials and the LAPW Method} \cite{singh} must +! also be made. Finally we would like to acknowledge the generous support of +! Karl-Franzens-Universit\"{a}t Graz, as well as the EU Marie-Curie Research +! Training Networks initiative. ! ! \vspace{24pt} ! Kay Dewhurst, Sangeeta Sharma and Claudia Ambrosch-Draxl ! ! \vspace{12pt} -! Edinburgh, Berlin and Leoben, October 2008 +! Edinburgh, Berlin and Leoben, November 2008 ! \newpage ! ! \section{Units} @@ -573,6 +574,17 @@ end program ! then the density and potential file, {\tt STATE.OUT}, will {\bf not} be ! written to disk at the end of the loop. See {\tt epspot}. ! +! \subsection{{\tt mixtype}} +! \begin{tabularx}{\textwidth}[h]{|l|X|c|c|} +! \hline +! {\tt mixtype } & type of mixing required for the potential & integer & 1 \\ +! \hline +! \end{tabularx}\newline\newline +! \begin{tabularx}{\textwidth}[h]{lX} +! 1 & Adaptive linear mixing \\ +! 2 & Pulay mixing, {\it Chem. Phys. Lett.} {\bf 73}, 393 (1980) \\ +! \end{tabularx} +! ! \subsection{{\tt molecule}} ! \begin{tabularx}{\textwidth}[h]{|l|X|c|c|} ! \hline @@ -799,22 +811,25 @@ end program ! $(40,40)$ \\ ! \hline ! \end{tabularx}\newline\newline -! Defines corners of the parallelogram and the mesh size used for producing 2D -! plots. +! Defines the corners of a parallelogram and the grid size used for producing +! 2D plots. ! ! \subsection{{\tt plot3d}} ! \begin{tabularx}{\textwidth}[h]{|l|X|c|c|} ! \hline -! {\tt nup3d} & number of unit cells to plot & integer(3) & $(1,1,1)$ \\ +! {\tt vclp3d(1)} & first corner (origin) & real(3) & $(0.0,0.0,0.0)$ \\ +! \hline +! {\tt vclp3d(2)} & second corner & real(3) & $(1.0,0.0,0.0)$ \\ +! \hline +! {\tt vclp3d(3)} & third corner & real(3) & $(0.0,1.0,0.0)$ \\ +! \hline +! {\tt vclp3d(4)} & fourth corner & real(3) & $(0.0,0.0,1.0)$ \\ ! \hline ! {\tt np3d} & number of plotting points each direction & integer(3) & ! $(20,20,20)$ \\ ! \hline ! \end{tabularx}\newline\newline -! Defines the number of unit cells in each direction to be plotted in 3D as -! well as the size of the plotting mesh. The {\tt nup3d} parameter is also -! used to define the number of reciprocal lattice unit cells to be plotted for -! Fermi surface plots. +! Defines the corners of a box and the grid size used for producing 3D plots. ! ! \subsection{{\tt primcell}} ! \begin{tabularx}{\textwidth}[h]{|l|X|c|c|} @@ -1224,6 +1239,7 @@ end program ! (1992) \\ ! 4 & LDA, X-alpha approximation, J. C. Slater, {\it Phys. Rev.} {\bf 81}, 385 ! (1951) \\ +! 5 & LSDA, von Barth-Hedin, {\it J. Phys. C} {\bf 5}, 1629 (1972) \\ ! 20 & GGA, Perdew-Burke-Ernzerhof, {\it Phys. Rev. Lett.} {\bf 77}, 3865 ! (1996) \\ ! 21 & GGA, Revised PBE, Zhang-Yang, {\it Phys. Rev. Lett.} {\bf 80}, 890 diff --git a/src/mixadapt.f90 b/src/mixadapt.f90 index a978065..e6c4326 100644 --- a/src/mixadapt.f90 +++ b/src/mixadapt.f90 @@ -75,7 +75,7 @@ end do nu(:)=beta(:)*nu(:)+(1.d0-beta(:))*mu(:) d=0.d0 do i=1,n - d=d+(nu(i)-mu(i))**2 + d=d+f(i)**2 end do d=sqrt(d/dble(n)) mu(:)=nu(:) diff --git a/src/mixerifc.f90 b/src/mixerifc.f90 index 1276858..9b6f44a 100644 --- a/src/mixerifc.f90 +++ b/src/mixerifc.f90 @@ -13,6 +13,9 @@ real(8), intent(inout) :: v(n) real(8), intent(out) :: dv integer, intent(inout) :: nwork real(8), intent(inout) :: work(*) +! local variables +! maximum subspace dimension for the Pulay mixer +integer, parameter :: maxsd=3 select case(mtype) case(1) ! adaptive linear mixing @@ -21,6 +24,18 @@ case(1) return end if call mixadapt(iscl,beta0,betainc,betadec,n,v,work,work(n+1),work(2*n+1),dv) +case(2) +! Pulay mixing + if (spinpol) then + write(*,*) + write(*,'("Warning(mixerifc): Pulay mixing problematic with spin-polarised& + & calculations")') + end if + if (nwork.le.0) then + nwork=2*n*maxsd + return + end if + call mixpulay(iscl,n,maxsd,v,work,work(n*maxsd+1),dv) case default write(*,*) write(*,'("Error(mixerifc): mtype not defined : ",I8)') mtype diff --git a/src/mixpulay.f90 b/src/mixpulay.f90 new file mode 100644 index 0000000..25ca6be --- /dev/null +++ b/src/mixpulay.f90 @@ -0,0 +1,117 @@ + +! Copyright (C) 2008 S. Suehara. This file is distributed under the terms of the +! GNU Lesser General Public License. See the file COPYING for license details. + +!BOP +! !ROUTINE: mixpulay +! !INTERFACE: +subroutine mixpulay(iscl,n,maxsd,nu,mu,f,d) +! !INPUT/OUTPUT PARAMETERS: +! iscl : self-consistent loop number (in,integer) +! n : vector length (in,integer) +! maxsd : maximum subspace dimension (in,integer) +! nu : current output vector as well as the next input vector of the +! self-consistent loop (inout,real(n)) +! mu : used internally (inout,real(n,maxsd)) +! f : used internally (inout,real(n,maxsd)) +! d : RMS difference between old and new output vectors (out,real) +! !DESCRIPTION: +! Pulay's mixing scheme which uses direct inversion in the iterative subspace +! (DIIS). See {\it Chem. Phys. Lett.} {\bf 73}, 393 (1980). +! +! !REVISION HISTORY: +! Created October 2008 (S. Suehara, NIMS) +! Modified, October 2008 (JKD) +!EOP +!BOC +implicit none +! arguments +integer, intent(in) :: iscl +integer, intent(in) :: n +integer, intent(in) :: maxsd +real(8), intent(inout) :: nu(n) +real(8), intent(inout) :: mu(n,maxsd) +real(8), intent(inout) :: f(n,maxsd) +real(8), intent(out) :: d +! local variables +integer i,j,k,m,jc,jn,info +! initial mixing parameter +real(8), parameter :: beta=0.1d0 +! allocatable arrays +integer, allocatable :: ipiv(:) +real(8), allocatable :: alpha(:),a(:,:),work(:) +! external functions +real(8) ddot +external ddot +if (n.lt.1) then + write(*,*) + write(*,'("Error(mixpulay): n < 1 : ",I8)') n + write(*,*) + stop +end if +if (maxsd.lt.2) then + write(*,*) + write(*,'("Error(mixpulay): maxsd < 2 : ",I8)') maxsd + write(*,*) + stop +end if +if (iscl.le.1) then + mu(:,1)=nu(:) + f(:,1)=0.d0 + d=1.d0 + return +end if +! current index +jc=mod(iscl-1,maxsd)+1 +! next index +jn=mod(iscl,maxsd)+1 +if (iscl.le.2) then + nu(:)=beta*nu(:)+(1.d0-beta)*mu(:,1) + f(:,2)=nu(:)-mu(:,1) + mu(:,2)=nu(:) + if (maxsd.ge.3) mu(:,3)=0.d0 + d=0.d0 + do k=1,n + d=d+f(k,2)**2 + end do + d=sqrt(d/dble(n)) + return +end if +! matrix size +m=min(iscl,maxsd)+1 +allocate(ipiv(m),alpha(m),a(m,m),work(m)) +! compute f and RMS difference +d=0.d0 +do k=1,n + f(k,jc)=nu(k)-mu(k,jc) + d=d+f(k,jc)**2 +end do +d=sqrt(d/dble(n)) +! solve the linear system +a(:,:)=0.d0 +do i=1,m-1 + do j=i,m-1 + a(i,j)=a(i,j)+ddot(n,f(:,i),1,f(:,j),1) + end do + a(i,m)=1.d0 +end do +alpha(:)=0.d0 +alpha(m)=1.d0 +call dsysv('U',m,1,a,m,ipiv,alpha,m,work,m,info) +if (info.ne.0) then + write(*,*) + write(*,'("Error(mixpulay): could not solve linear system")') + write(*,'(" DSYSV returned INFO = ",I8)') info + write(*,*) + stop +end if +nu(:)=0.d0 +do i=1,m-1 + nu(:)=nu(:)+alpha(i)*(mu(:,i)+f(:,i)) +end do +mu(:,jn)=nu(:) +deallocate(ipiv,alpha,a,work) +return +end subroutine +!EOC + diff --git a/src/modmain.f90 b/src/modmain.f90 index d8fa67a..9902422 100644 --- a/src/modmain.f90 +++ b/src/modmain.f90 @@ -50,6 +50,8 @@ real(8) atposc(3,maxatoms,maxspecies) !----------------------------------! ! atomic species variables ! !----------------------------------! +! species files path +character(256) sppath ! species filenames character(256) spfname(maxspecies) ! species name @@ -546,6 +548,8 @@ complex(8), allocatable :: gntyry(:,:,:) logical tseqit ! number of secular equation iterations per self-consistent loop integer nseqit +! iterative solver step length +real(8) tauseq !--------------------------------------------! ! eigenvalue and occupancy variables ! @@ -723,9 +727,9 @@ real(8), allocatable :: dpp1d(:) real(8) vclp2d(3,3) ! grid sizes of 2D plot integer np2d(2) -! number of units cells in 3D plot -integer nup3d(3) -! grid sizes in 3D plot +! corner vectors of 3D plot in lattice coordinates +real(8) vclp3d(3,4) +! grid sizes of 3D plot integer np3d(3) ! number of states for plotting Fermi surface integer nstfsp @@ -881,7 +885,7 @@ real(8), parameter :: kboltz=3.166815343d-6 !---------------------------------! ! code version integer version(3) -data version / 0,9,218 / +data version / 0,9,224 / ! maximum number of tasks integer, parameter :: maxtasks=40 ! number of tasks diff --git a/src/plot2d.f90 b/src/plot2d.f90 index 450802d..f4016fd 100644 --- a/src/plot2d.f90 +++ b/src/plot2d.f90 @@ -58,7 +58,7 @@ d1=sqrt(vc1(1)**2+vc1(2)**2+vc1(3)**2) d2=sqrt(vc2(1)**2+vc2(2)**2+vc2(3)**2) if ((d1.lt.epslat).or.(d2.lt.epslat)) then write(*,*) - write(*,'("Error(plot2d): Zero length plotting vectors")') + write(*,'("Error(plot2d): zero length plotting vectors")') write(*,*) stop end if @@ -72,10 +72,12 @@ do ip2=0,np2d(2)-1 vpl(:,ip)=t1*vl1(:)+t2*vl2(:)+vclp2d(:,1) end do end do +! evaluate the functions at the grid points do i=1,nf call rfarray(lmax,ld,rfmt(:,:,:,i),rfir(:,i),ip,vpl,fp(:,i)) end do -write(fnum,'(2I6," : grid size")') np2d(1),np2d(2) +! write the functions to file +write(fnum,'(2I6," : grid size")') np2d(:) ip=0 do ip2=0,np2d(2)-1 do ip1=0,np2d(1)-1 diff --git a/src/plot3d.f90 b/src/plot3d.f90 index 257c271..1bd843f 100644 --- a/src/plot3d.f90 +++ b/src/plot3d.f90 @@ -1,5 +1,5 @@ -! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. +! Copyright (C) 2002-2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. @@ -18,11 +18,12 @@ use modmain ! rfir : real intersitial function (in,real(ngrtot,nf)) ! !DESCRIPTION: ! Produces a 3D plot of the real functions contained in arrays {\tt rfmt} and -! {\tt rfir} spanning the number of unit cells in the global array {\tt np3d}. -! See routine {\tt rfarray}. +! {\tt rfir} in the parallelepiped defined by the corner vertices in the +! global array {\tt vclp3d}. See routine {\tt rfarray}. ! ! !REVISION HISTORY: ! Created June 2003 (JKD) +! Modified, October 2008 (F. Bultmark, F. Cricchio, L. Nordstrom) !EOP !BOC implicit none @@ -34,8 +35,9 @@ integer, intent(in) :: ld real(8), intent(in) :: rfmt(ld,nrmtmax,natmtot,nf) real(8), intent(in) :: rfir(ngrtot,nf) ! local variables -integer i,ip,ip1,ip2,ip3,i1,i2,i3 -real(8) vl(3),vc(3) +integer np,ip,ip1,ip2,ip3,i +real(8) v1(3),v2(3),v3(3) +real(8) t1,t2,t3 ! allocatable arrays real(8), allocatable :: vpl(:,:) real(8), allocatable :: fp(:,:) @@ -49,38 +51,31 @@ end if allocate(vpl(3,np3d(1)*np3d(2)*np3d(3))) allocate(fp(np3d(1)*np3d(2)*np3d(3),nf)) ! generate 3D grid +v1(:)=vclp3d(:,2)-vclp3d(:,1) +v2(:)=vclp3d(:,3)-vclp3d(:,1) +v3(:)=vclp3d(:,4)-vclp3d(:,1) +ip=0 do ip3=0,np3d(3)-1 + t3=dble(ip3)/dble(np3d(3)) do ip2=0,np3d(2)-1 + t2=dble(ip2)/dble(np3d(2)) do ip1=0,np3d(1)-1 - ip=ip3*np3d(1)*np3d(2)+ip2*np3d(1)+ip1+1 - vpl(1,ip)=dble(ip1)/dble(np3d(1)) - vpl(2,ip)=dble(ip2)/dble(np3d(2)) - vpl(3,ip)=dble(ip3)/dble(np3d(3)) + t1=dble(ip1)/dble(np3d(1)) + ip=ip+1 + vpl(:,ip)=t1*v1(:)+t2*v2(:)+t3*v3(:)+vclp3d(:,1) end do end do end do +np=ip +! evaluate the functions at the grid points do i=1,nf - call rfarray(lmax,ld,rfmt(:,:,:,i),rfir(:,i),ip,vpl,fp(:,i)) + call rfarray(lmax,ld,rfmt(:,:,:,i),rfir(:,i),np,vpl,fp(:,i)) end do -write(fnum,'(3I6," : grid size")') nup3d(1)*np3d(1),nup3d(2)*np3d(2), & - nup3d(3)*np3d(3) -do i3=0,nup3d(3)-1 - do ip3=0,np3d(3)-1 - do i2=0,nup3d(2)-1 - do ip2=0,np3d(2)-1 - do i1=0,nup3d(1)-1 - do ip1=0,np3d(1)-1 - ip=ip3*np3d(1)*np3d(2)+ip2*np3d(1)+ip1+1 - vl(1)=dble(i1)+dble(ip1)/dble(np3d(1)) - vl(2)=dble(i2)+dble(ip2)/dble(np3d(2)) - vl(3)=dble(i3)+dble(ip3)/dble(np3d(3)) - vc(:)=vl(1)*avec(:,1)+vl(2)*avec(:,2)+vl(3)*avec(:,3) - write(fnum,'(7G18.10)') vc(1),vc(2),vc(3),(fp(ip,i),i=1,nf) - end do - end do - end do - end do - end do +! write functions to file +write(fnum,'(3I6," : grid size")') np3d(:) +do ip=1,np + call r3mv(avec,vpl(:,ip),v1) + write(fnum,'(7G18.10)') v1(:),(fp(ip,i),i=1,nf) end do deallocate(vpl,fp) return diff --git a/src/readinput.f90 b/src/readinput.f90 index 7c24c04..9678010 100644 --- a/src/readinput.f90 +++ b/src/readinput.f90 @@ -10,8 +10,8 @@ subroutine readinput ! !USES: use modmain ! !DESCRIPTION: -! Reads in the input parameters from the file {\tt exciting.in} as well as -! from the species files. Also sets default values for the input parameters. +! Reads in the input parameters from the file {\tt exciting.in}. Also sets +! default values for the input parameters. ! ! !REVISION HISTORY: ! Created September 2002 (JKD) @@ -21,12 +21,9 @@ implicit none ! local variables integer is,js,ia,ja,ias integer i,l,iv,iostat -integer ist,io,nlx,ilx,lx,ilo real(8) sc,sc1,sc2,sc3 real(8) vacuum,v(3),t1,t2 -character(256) str -character(256) bname -character(256) sppath +character(256) str,bname !------------------------! ! default values ! @@ -94,7 +91,10 @@ vclp2d(:,:)=0.d0 vclp2d(1,2)=1.d0 vclp2d(2,3)=1.d0 np2d(:)=40 -nup3d(:)=1 +vclp3d(:,:)=0.d0 +vclp3d(1,2)=1.d0 +vclp3d(2,3)=1.d0 +vclp3d(3,4)=1.d0 np3d(:)=20 nwdos=500 ngrdos=100 @@ -163,7 +163,8 @@ rdmtemp=0.d0 reducebf=1.d0 ptnucl=.true. tseqit=.false. -nseqit=6 +nseqit=40 +tauseq=0.1d0 vecql(:)=0.d0 mustar=0.15d0 sqados(1:2)=0.d0 @@ -500,13 +501,10 @@ case('plot2d') stop end if case('plot3d') - read(50,*,err=20) nup3d(:) - if ((nup3d(1).lt.1).or.(nup3d(2).lt.1).or.(nup3d(3).lt.1)) then - write(*,*) - write(*,'("Error(readinput): nup3d < 1 : ",3I8)') nup3d - write(*,*) - stop - end if + read(50,*,err=20) vclp3d(:,1) + read(50,*,err=20) vclp3d(:,2) + read(50,*,err=20) vclp3d(:,3) + read(50,*,err=20) vclp3d(:,4) read(50,*,err=20) np3d(:) if ((np3d(1).lt.1).or.(np3d(2).lt.1).or.(np3d(3).lt.1)) then write(*,*) @@ -869,6 +867,14 @@ case('nseqit') write(*,*) stop end if +case('tauseq') + read(50,*,err=20) tauseq + if (tauseq.lt.0.d0) then + write(*,*) + write(*,'("Error(readinput): tauseq < 0 : ",G18.10)') tauseq + write(*,*) + stop + end if case('vecql') read(50,*,err=20) vecql(:) case('mustar') @@ -925,257 +931,8 @@ if (molecule) then end do end do end if - -!---------------------------------------------! -! read from atomic species data files ! -!---------------------------------------------! -do is=1,nspecies - open(50,file=trim(sppath)//trim(spfname(is)),action='READ',status='OLD', & - form='FORMATTED',iostat=iostat) - if (iostat.ne.0) then - write(*,*) - write(*,'("Error(readinput): error opening species file ",A)') & - trim(sppath)//trim(spfname(is)) - write(*,*) - stop - end if - read(50,*) spsymb(is) - read(50,*) spname(is) - read(50,*) spzn(is) - read(50,*) spmass(is) - read(50,*) sprmin(is),rmt(is),sprmax(is),nrmt(is) - if (sprmin(is).le.0.d0) then - write(*,*) - write(*,'("Error(readinput): sprmin <= 0 : ",G18.10)') sprmin(is) - write(*,'(" for species ",I4)') is - write(*,*) - stop - end if - if (rmt(is).le.sprmin(is)) then - write(*,*) - write(*,'("Error(readinput): rmt <= sprmin : ",2G18.10)') rmt(is),sprmin(is) - write(*,'(" for species ",I4)') is - write(*,*) - stop - end if - if (sprmax(is).lt.rmt(is)) then - write(*,*) - write(*,'("Error(readinput): sprmax < rmt : ",2G18.10)') sprmax(is),rmt(is) - write(*,*) - stop - end if - if (nrmt(is).lt.20) then - write(*,*) - write(*,'("Error(readinput): nrmt too small : ",I8)') nrmt(is) - write(*,'(" for species ",I4)') is - write(*,*) - stop - end if - read(50,*) spnst(is) - if (spnst(is).le.0) then - write(*,*) - write(*,'("Error(readinput): invalid spnst : ",I8)') spnst(is) - write(*,'(" for species ",I4)') is - write(*,*) - stop - end if - if (spnst(is).gt.maxspst) then - write(*,*) - write(*,'("Error(readinput): too many states for species ",I8)') is - write(*,*) - stop - end if - do ist=1,spnst(is) - read(50,*) spn(ist,is),spl(ist,is),spk(ist,is),spocc(ist,is),spcore(ist,is) - if (spn(ist,is).lt.1) then - write(*,*) - write(*,'("Error(readinput): spn < 1 : ",I8)') spn(ist,is) - write(*,'(" for species ",I4)') is - write(*,'(" and state ",I4)') ist - write(*,*) - stop - end if - if (spl(ist,is).lt.0) then - write(*,*) - write(*,'("Error(readinput): spl < 0 : ",I8)') spl(ist,is) - write(*,'(" for species ",I4)') is - write(*,'(" and state ",I4)') ist - write(*,*) - stop - end if - if (spk(ist,is).lt.1) then - write(*,*) - write(*,'("Error(readinput): spk < 1 : ",I8)') spk(ist,is) - write(*,'(" for species ",I4)') is - write(*,'(" and state ",I4)') ist - write(*,*) - stop - end if - if (spocc(ist,is).lt.0.d0) then - write(*,*) - write(*,'("Error(readinput): spocc < 0 : ",G18.10)') spocc(ist,is) - write(*,'(" for species ",I4)') is - write(*,'(" and state ",I4)') ist - write(*,*) - stop - end if - end do - read(50,*) apword(0,is) - if (apword(0,is).le.0) then - write(*,*) - write(*,'("Error(readinput): apword <= 0 : ",I8)') apword(0,is) - write(*,'(" for species ",I4)') is - write(*,*) - stop - end if - if (apword(0,is).gt.maxapword) then - write(*,*) - write(*,'("Error(readinput): apword too large : ",I8)') apword(0,is) - write(*,'(" for species ",I4)') is - write(*,'("Adjust maxapword in modmain and recompile code")') - write(*,*) - stop - end if -! set the APW orders for l>0 - apword(1:lmaxapw,is)=apword(0,is) - do io=1,apword(0,is) - read(50,*) apwe0(io,0,is),apwdm(io,0,is),apwve(io,0,is) - if (apwdm(io,0,is).lt.0) then - write(*,*) - write(*,'("Error(readinput): apwdm < 0 : ",I8)') apwdm(io,0,is) - write(*,'(" for species ",I4)') is - write(*,'(" and order ",I4)') io - write(*,*) - stop - end if -! set the APW linearisation energies, derivative orders and variability for l>0 - apwe0(io,1:lmaxapw,is)=apwe0(io,0,is) - apwdm(io,1:lmaxapw,is)=apwdm(io,0,is) - apwve(io,1:lmaxapw,is)=apwve(io,0,is) - end do - read(50,*) nlx - if (nlx.lt.0) then - write(*,*) - write(*,'("Error(readinput): nlx < 0 : ",I8)') nlx - write(*,'(" for species ",I4)') is - write(*,*) - stop - end if - do ilx=1,nlx - read(50,*) lx,io - if (lx.lt.0) then - write(*,*) - write(*,'("Error(readinput): lx < 0 : ",I8)') lx - write(*,'(" for species ",I4)') is - write(*,'(" and exception number ",I4)') ilx - write(*,*) - stop - end if - if (lx.gt.lmaxapw) then - write(*,*) - write(*,'("Error(readinput): lx > lmaxapw : ",I8)') lx - write(*,'(" for species ",I4)') is - write(*,'(" and exception number ",I4)') ilx - write(*,*) - stop - end if - apword(lx,is)=io - if (apword(lx,is).le.0) then - write(*,*) - write(*,'("Error(readinput): apword <= 0 : ",I8)') apword(lx,is) - write(*,'(" for species ",I4)') is - write(*,'(" and exception number ",I4)') ilx - write(*,*) - stop - end if - if (apword(lx,is).gt.maxapword) then - write(*,*) - write(*,'("Error(readinput): apword too large : ",I8)') apword(lx,is) - write(*,'(" for species ",I4)') is - write(*,'(" and exception number ",I4)') ilx - write(*,'("Adjust maxapword in modmain and recompile code")') - write(*,*) - stop - end if - do io=1,apword(lx,is) - read(50,*) apwe0(io,lx,is),apwdm(io,lx,is),apwve(io,lx,is) - if (apwdm(io,lx,is).lt.0) then - write(*,*) - write(*,'("Error(readinput): apwdm < 0 : ",I8)') apwdm(io,lx,is) - write(*,'(" for species ",I4)') is - write(*,'(" exception number ",I4)') ilx - write(*,'(" and order ",I4)') io - write(*,*) - stop - end if - end do - end do - read(50,*) nlorb(is) - if (nlorb(is).lt.0) then - write(*,*) - write(*,'("Error(readinput): nlorb < 0 : ",I8)') nlorb(is) - write(*,'(" for species ",I4)') is - write(*,*) - stop - end if - if (nlorb(is).gt.maxlorb) then - write(*,*) - write(*,'("Error(readinput): nlorb too large : ",I8)') nlorb(is) - write(*,'(" for species ",I4)') is - write(*,'("Adjust maxlorb in modmain and recompile code")') - write(*,*) - stop - end if - do ilo=1,nlorb(is) - read(50,*) lorbl(ilo,is),lorbord(ilo,is) - if (lorbl(ilo,is).lt.0) then - write(*,*) - write(*,'("Error(readinput): lorbl < 0 : ",I8)') lorbl(ilo,is) - write(*,'(" for species ",I4)') is - write(*,'(" and local-orbital ",I4)') ilo - write(*,*) - stop - end if - if (lorbl(ilo,is).gt.lmaxmat) then - write(*,*) - write(*,'("Error(readinput): lorbl > lmaxmat : ",2I8)') lorbl(ilo,is), & - lmaxmat - write(*,'(" for species ",I4)') is - write(*,'(" and local-orbital ",I4)') ilo - write(*,*) - stop - end if - if (lorbord(ilo,is).lt.2) then - write(*,*) - write(*,'("Error(readinput): lorbord < 2 : ",I8)') lorbord(ilo,is) - write(*,'(" for species ",I4)') is - write(*,'(" and local-orbital ",I4)') ilo - write(*,*) - stop - end if - if (lorbord(ilo,is).gt.maxlorbord) then - write(*,*) - write(*,'("Error(readinput): lorbord too large : ",I8)') lorbord(ilo,is) - write(*,'(" for species ",I4)') is - write(*,'(" and local-orbital ",I4)') ilo - write(*,'("Adjust maxlorbord in modmain and recompile code")') - write(*,*) - stop - end if - do io=1,lorbord(ilo,is) - read(50,*) lorbe0(io,ilo,is),lorbdm(io,ilo,is),lorbve(io,ilo,is) - if (lorbdm(io,ilo,is).lt.0) then - write(*,*) - write(*,'("Error(readinput): lorbdm < 0 : ",I8)') lorbdm(io,ilo,is) - write(*,'(" for species ",I4)') is - write(*,'(" local-orbital ",I4)') ilo - write(*,'(" and order ",I4)') io - write(*,*) - stop - end if - end do - end do - close(50) -end do +! read atomic species data from files +call readspecies +return end subroutine !EOC diff --git a/src/readspecies.f90 b/src/readspecies.f90 new file mode 100644 index 0000000..9a5cdd6 --- /dev/null +++ b/src/readspecies.f90 @@ -0,0 +1,262 @@ + +! Copyright (C) 2002-2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. +! This file is distributed under the terms of the GNU General Public License. +! See the file COPYING for license details. + +subroutine readspecies +use modmain +implicit none +! local variables +integer is,ist,iostat +integer io,nlx,ilx,lx,ilo +do is=1,nspecies + open(50,file=trim(sppath)//trim(spfname(is)),action='READ',status='OLD', & + form='FORMATTED',iostat=iostat) + if (iostat.ne.0) then + write(*,*) + write(*,'("Error(readinput): error opening species file ",A)') & + trim(sppath)//trim(spfname(is)) + write(*,*) + stop + end if + read(50,*) spsymb(is) + read(50,*) spname(is) + read(50,*) spzn(is) + read(50,*) spmass(is) + read(50,*) sprmin(is),rmt(is),sprmax(is),nrmt(is) + if (sprmin(is).le.0.d0) then + write(*,*) + write(*,'("Error(readinput): sprmin <= 0 : ",G18.10)') sprmin(is) + write(*,'(" for species ",I4)') is + write(*,*) + stop + end if + if (rmt(is).le.sprmin(is)) then + write(*,*) + write(*,'("Error(readinput): rmt <= sprmin : ",2G18.10)') rmt(is),sprmin(is) + write(*,'(" for species ",I4)') is + write(*,*) + stop + end if + if (sprmax(is).lt.rmt(is)) then + write(*,*) + write(*,'("Error(readinput): sprmax < rmt : ",2G18.10)') sprmax(is),rmt(is) + write(*,*) + stop + end if + if (nrmt(is).lt.20) then + write(*,*) + write(*,'("Error(readinput): nrmt too small : ",I8)') nrmt(is) + write(*,'(" for species ",I4)') is + write(*,*) + stop + end if + read(50,*) spnst(is) + if (spnst(is).le.0) then + write(*,*) + write(*,'("Error(readinput): invalid spnst : ",I8)') spnst(is) + write(*,'(" for species ",I4)') is + write(*,*) + stop + end if + if (spnst(is).gt.maxspst) then + write(*,*) + write(*,'("Error(readinput): too many states for species ",I8)') is + write(*,*) + stop + end if + do ist=1,spnst(is) + read(50,*) spn(ist,is),spl(ist,is),spk(ist,is),spocc(ist,is),spcore(ist,is) + if (spn(ist,is).lt.1) then + write(*,*) + write(*,'("Error(readinput): spn < 1 : ",I8)') spn(ist,is) + write(*,'(" for species ",I4)') is + write(*,'(" and state ",I4)') ist + write(*,*) + stop + end if + if (spl(ist,is).lt.0) then + write(*,*) + write(*,'("Error(readinput): spl < 0 : ",I8)') spl(ist,is) + write(*,'(" for species ",I4)') is + write(*,'(" and state ",I4)') ist + write(*,*) + stop + end if + if (spk(ist,is).lt.1) then + write(*,*) + write(*,'("Error(readinput): spk < 1 : ",I8)') spk(ist,is) + write(*,'(" for species ",I4)') is + write(*,'(" and state ",I4)') ist + write(*,*) + stop + end if + if (spocc(ist,is).lt.0.d0) then + write(*,*) + write(*,'("Error(readinput): spocc < 0 : ",G18.10)') spocc(ist,is) + write(*,'(" for species ",I4)') is + write(*,'(" and state ",I4)') ist + write(*,*) + stop + end if + end do + read(50,*) apword(0,is) + if (apword(0,is).le.0) then + write(*,*) + write(*,'("Error(readinput): apword <= 0 : ",I8)') apword(0,is) + write(*,'(" for species ",I4)') is + write(*,*) + stop + end if + if (apword(0,is).gt.maxapword) then + write(*,*) + write(*,'("Error(readinput): apword too large : ",I8)') apword(0,is) + write(*,'(" for species ",I4)') is + write(*,'("Adjust maxapword in modmain and recompile code")') + write(*,*) + stop + end if +! set the APW orders for l>0 + apword(1:lmaxapw,is)=apword(0,is) + do io=1,apword(0,is) + read(50,*) apwe0(io,0,is),apwdm(io,0,is),apwve(io,0,is) + if (apwdm(io,0,is).lt.0) then + write(*,*) + write(*,'("Error(readinput): apwdm < 0 : ",I8)') apwdm(io,0,is) + write(*,'(" for species ",I4)') is + write(*,'(" and order ",I4)') io + write(*,*) + stop + end if +! set the APW linearisation energies, derivative orders and variability for l>0 + apwe0(io,1:lmaxapw,is)=apwe0(io,0,is) + apwdm(io,1:lmaxapw,is)=apwdm(io,0,is) + apwve(io,1:lmaxapw,is)=apwve(io,0,is) + end do + read(50,*) nlx + if (nlx.lt.0) then + write(*,*) + write(*,'("Error(readinput): nlx < 0 : ",I8)') nlx + write(*,'(" for species ",I4)') is + write(*,*) + stop + end if + do ilx=1,nlx + read(50,*) lx,io + if (lx.lt.0) then + write(*,*) + write(*,'("Error(readinput): lx < 0 : ",I8)') lx + write(*,'(" for species ",I4)') is + write(*,'(" and exception number ",I4)') ilx + write(*,*) + stop + end if + if (lx.gt.lmaxapw) then + write(*,*) + write(*,'("Error(readinput): lx > lmaxapw : ",I8)') lx + write(*,'(" for species ",I4)') is + write(*,'(" and exception number ",I4)') ilx + write(*,*) + stop + end if + apword(lx,is)=io + if (apword(lx,is).le.0) then + write(*,*) + write(*,'("Error(readinput): apword <= 0 : ",I8)') apword(lx,is) + write(*,'(" for species ",I4)') is + write(*,'(" and exception number ",I4)') ilx + write(*,*) + stop + end if + if (apword(lx,is).gt.maxapword) then + write(*,*) + write(*,'("Error(readinput): apword too large : ",I8)') apword(lx,is) + write(*,'(" for species ",I4)') is + write(*,'(" and exception number ",I4)') ilx + write(*,'("Adjust maxapword in modmain and recompile code")') + write(*,*) + stop + end if + do io=1,apword(lx,is) + read(50,*) apwe0(io,lx,is),apwdm(io,lx,is),apwve(io,lx,is) + if (apwdm(io,lx,is).lt.0) then + write(*,*) + write(*,'("Error(readinput): apwdm < 0 : ",I8)') apwdm(io,lx,is) + write(*,'(" for species ",I4)') is + write(*,'(" exception number ",I4)') ilx + write(*,'(" and order ",I4)') io + write(*,*) + stop + end if + end do + end do + read(50,*) nlorb(is) + if (nlorb(is).lt.0) then + write(*,*) + write(*,'("Error(readinput): nlorb < 0 : ",I8)') nlorb(is) + write(*,'(" for species ",I4)') is + write(*,*) + stop + end if + if (nlorb(is).gt.maxlorb) then + write(*,*) + write(*,'("Error(readinput): nlorb too large : ",I8)') nlorb(is) + write(*,'(" for species ",I4)') is + write(*,'("Adjust maxlorb in modmain and recompile code")') + write(*,*) + stop + end if + do ilo=1,nlorb(is) + read(50,*) lorbl(ilo,is),lorbord(ilo,is) + if (lorbl(ilo,is).lt.0) then + write(*,*) + write(*,'("Error(readinput): lorbl < 0 : ",I8)') lorbl(ilo,is) + write(*,'(" for species ",I4)') is + write(*,'(" and local-orbital ",I4)') ilo + write(*,*) + stop + end if + if (lorbl(ilo,is).gt.lmaxmat) then + write(*,*) + write(*,'("Error(readinput): lorbl > lmaxmat : ",2I8)') lorbl(ilo,is), & + lmaxmat + write(*,'(" for species ",I4)') is + write(*,'(" and local-orbital ",I4)') ilo + write(*,*) + stop + end if + if (lorbord(ilo,is).lt.2) then + write(*,*) + write(*,'("Error(readinput): lorbord < 2 : ",I8)') lorbord(ilo,is) + write(*,'(" for species ",I4)') is + write(*,'(" and local-orbital ",I4)') ilo + write(*,*) + stop + end if + if (lorbord(ilo,is).gt.maxlorbord) then + write(*,*) + write(*,'("Error(readinput): lorbord too large : ",I8)') lorbord(ilo,is) + write(*,'(" for species ",I4)') is + write(*,'(" and local-orbital ",I4)') ilo + write(*,'("Adjust maxlorbord in modmain and recompile code")') + write(*,*) + stop + end if + do io=1,lorbord(ilo,is) + read(50,*) lorbe0(io,ilo,is),lorbdm(io,ilo,is),lorbve(io,ilo,is) + if (lorbdm(io,ilo,is).lt.0) then + write(*,*) + write(*,'("Error(readinput): lorbdm < 0 : ",I8)') lorbdm(io,ilo,is) + write(*,'(" for species ",I4)') is + write(*,'(" local-orbital ",I4)') ilo + write(*,'(" and order ",I4)') io + write(*,*) + stop + end if + end do + end do + close(50) +end do +return +end subroutine + diff --git a/src/seceqnit.f90 b/src/seceqnit.f90 index 5b36184..a50155e 100644 --- a/src/seceqnit.f90 +++ b/src/seceqnit.f90 @@ -17,24 +17,18 @@ complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw,natmtot) real(8), intent(out) :: evalfv(nstfv) complex(8), intent(out) :: evecfv(nmatmax,nstfv) ! local variables -integer is,ia,it,i,m -integer ist,jst,info -integer iwork(5*2),ifail(2) -integer cnt0,cnt1 -real(8) vl,vu,w(2),t1 -real(8) rwork(7*2) -complex(8) ap(3),bp(3),z(2,2) -complex(8) work(2,2),zt1,zt2 +integer is,ia,it,i +integer ist,jst +real(8) ts1,ts0 +real(8) t1 +complex(8) zt1 ! allocatable arrays complex(8), allocatable :: h(:) complex(8), allocatable :: o(:,:) -complex(8), allocatable :: g(:) -complex(8), allocatable :: hg(:) -complex(8), allocatable :: og(:) ! external functions complex(8) zdotc external zdotc -call system_clock(COUNT=cnt0) +call timesec(ts0) allocate(o(nmatp,nstfv)) if ((iscl.ge.2).or.(task.eq.1).or.(task.eq.3)) then ! read in the eigenvalues/vectors from file @@ -49,14 +43,12 @@ else end if ! start iteration loop do it=1,nseqit +! begin parallel loop over states !$OMP PARALLEL DEFAULT(SHARED) & -!$OMP PRIVATE(h,g,hg,og) & -!$OMP PRIVATE(is,ia,t1,ap,bp,vl,vu) & -!$OMP PRIVATE(m,w,z,work,rwork) & -!$OMP PRIVATE(iwork,ifail,info) +!$OMP PRIVATE(h,is,ia,t1,i) !$OMP DO do ist=1,nstfv - allocate(h(nmatp),g(nmatp),hg(nmatp),og(nmatp)) + allocate(h(nmatp)) ! operate with H and O on the current vector h(:)=0.d0 o(:,ist)=0.d0 @@ -72,61 +64,65 @@ do it=1,nseqit end do call hmlistl(.true.,ngp,igpig,vgpc,evecfv(:,ist),h) call olpistl(.true.,ngp,igpig,evecfv(:,ist),o(:,ist)) +! normalise + t1=dble(zdotc(nmatp,evecfv(:,ist),1,o(:,ist),1)) + if (t1.gt.0.d0) then + t1=1.d0/sqrt(t1) + do i=1,nmatp + evecfv(i,ist)=t1*evecfv(i,ist) + h(i)=t1*h(i) + o(i,ist)=t1*o(i,ist) + end do + end if ! estimate the eigenvalue evalfv(ist)=dble(zdotc(nmatp,evecfv(:,ist),1,h,1)) -! limit magnitude of eigenvalue - if (abs(evalfv(ist)).gt.5.d0) evalfv(ist)=0.d0 -! compute the gradient of the Rayleigh quotient +! subtract the gradient of the Rayleigh quotient from the eigenvector t1=evalfv(ist) - g(:)=h(:)-t1*o(:,ist) -! operate with H and O on the current gradient - hg(:)=0.d0 - og(:)=0.d0 + do i=1,nmatp + evecfv(i,ist)=evecfv(i,ist)-tauseq*(h(i)-t1*o(i,ist)) + end do +! normalise + o(:,ist)=0.d0 do is=1,nspecies do ia=1,natoms(is) - call hmlaa(.true.,is,ia,ngp,apwalm,g,hg) - call hmlalo(.true.,is,ia,ngp,apwalm,g,hg) - call hmllolo(.true.,is,ia,ngp,g,hg) - call olpaa(.true.,is,ia,ngp,apwalm,g,og) - call olpalo(.true.,is,ia,ngp,apwalm,g,og) - call olplolo(.true.,is,ia,ngp,g,og) + call olpaa(.true.,is,ia,ngp,apwalm,evecfv(:,ist),o(:,ist)) + call olpalo(.true.,is,ia,ngp,apwalm,evecfv(:,ist),o(:,ist)) + call olplolo(.true.,is,ia,ngp,evecfv(:,ist),o(:,ist)) end do end do - call hmlistl(.true.,ngp,igpig,vgpc,g,hg) - call olpistl(.true.,ngp,igpig,g,og) -! solve the 2x2 generalised eigenvalue problem in the basis {g,evecfv} - ap(1)=zdotc(nmatp,g,1,hg,1) - ap(2)=zdotc(nmatp,g,1,h,1) - ap(3)=evalfv(ist) - bp(1)=zdotc(nmatp,g,1,og,1) - bp(2)=zdotc(nmatp,g,1,o(:,ist),1) - bp(3)=zdotc(nmatp,evecfv(:,ist),1,o(:,ist),1) - call zhpgvx(1,'V','I','U',2,ap,bp,vl,vu,1,1,-1.d0,m,w,z,2,work,rwork, & - iwork,ifail,info) - zt1=z(1,1) - zt2=z(2,1) - do i=1,nmatp - evecfv(i,ist)=zt1*g(i)+zt2*evecfv(i,ist) - end do - deallocate(h,g,hg,og) + call olpistl(.true.,ngp,igpig,evecfv(:,ist),o(:,ist)) + t1=dble(zdotc(nmatp,evecfv(:,ist),1,o(:,ist),1)) + if (t1.gt.0.d0) then + t1=1.d0/sqrt(t1) + do i=1,nmatp + evecfv(i,ist)=t1*evecfv(i,ist) + o(i,ist)=t1*o(i,ist) + end do + end if + deallocate(h) +! end parallel loop over states end do !$OMP END DO !$OMP END PARALLEL ! perform Gram-Schmidt orthonormalisation !$OMP PARALLEL DEFAULT(SHARED) & -!$OMP PRIVATE(is,ia,t1,i,jst,zt1) -!$OMP DO +!$OMP PRIVATE(jst,zt1,t1,i) +!$OMP DO ORDERED do ist=1,nstfv +!$OMP ORDERED do jst=1,ist-1 zt1=-zdotc(nmatp,evecfv(:,jst),1,o(:,ist),1) call zaxpy(nmatp,zt1,evecfv(:,jst),1,evecfv(:,ist),1) + call zaxpy(nmatp,zt1,o(:,jst),1,o(:,ist),1) end do +!$OMP END ORDERED ! normalise - t1=abs(dble(zdotc(nmatp,evecfv(:,ist),1,o(:,ist),1))) + t1=dble(zdotc(nmatp,evecfv(:,ist),1,o(:,ist),1)) if (t1.gt.0.d0) then t1=1.d0/sqrt(t1) do i=1,nmatp evecfv(i,ist)=t1*evecfv(i,ist) + o(i,ist)=t1*o(i,ist) end do end if end do @@ -135,9 +131,9 @@ do it=1,nseqit ! end iteration loop end do deallocate(o) -call system_clock(COUNT=cnt1) +call timesec(ts1) !$OMP CRITICAL -timefv=timefv+max(cnt1-cnt0,0) +timefv=timefv+ts1-ts0 !$OMP END CRITICAL return end subroutine diff --git a/src/seceqnsv.f90 b/src/seceqnsv.f90 index cc61a3c..7740382 100644 --- a/src/seceqnsv.f90 +++ b/src/seceqnsv.f90 @@ -30,7 +30,6 @@ real(8) ts0,ts1 complex(8) zftp1(lmmaxvr),zftp2(lmmaxvr) complex(8) zlflm(lmmaxvr,3) ! allocatable arrays -integer, allocatable :: idx(:) real(8), allocatable :: bmt(:,:,:) real(8), allocatable :: bir(:,:) real(8), allocatable :: vr(:) @@ -69,7 +68,6 @@ else nsc=1 end if call timesec(ts0) -allocate(idx(nstsv)) allocate(bmt(lmmaxvr,nrcmtmax,3)) allocate(bir(ngrtot,3)) allocate(vr(nrmtmax)) @@ -295,24 +293,12 @@ if (ndmag.eq.1) then evecsv(i+nstfv,j)=0.d0 end do end do -! sort the eigenvalues (and eigenvectors) into ascending order - call sortidx(nstsv,evalsv(:,ik),idx) - do i=1,nstsv - j=idx(i) - t1=evalsv(i,ik) - evalsv(i,ik)=evalsv(j,ik) - evalsv(j,ik)=t1 - call zswap(nstsv,evecsv(:,i),1,evecsv(:,j),1) - do k=i+1,nstsv - if (idx(k).eq.i) idx(k)=j - end do - end do else ! non-collinear or spin-unpolarised: full diagonalisation call zheev('V','U',nstsv,evecsv,nstsv,evalsv(:,ik),work,lwork,rwork,info) if (info.ne.0) goto 20 end if -deallocate(idx,bmt,bir,vr,drv,cf,sor,rwork) +deallocate(bmt,bir,vr,drv,cf,sor,rwork) deallocate(wfmt1,wfmt2,zfft1,zfft2,zv,work) call timesec(ts1) !$OMP CRITICAL diff --git a/src/species/species.f90 b/src/species/species.f90 index 76080f3..2c843b9 100644 --- a/src/species/species.f90 +++ b/src/species/species.f90 @@ -15,14 +15,14 @@ integer, parameter :: lmax=50 ! exchange-correlation type integer, parameter :: xctype=3 integer, parameter :: xcgrad=0 -integer nz,spnst,spnr -integer nrmt,nlx,nlorb,i,l -integer ist1,ist2,ir,iostat +integer nz,spnst,spnr,nrmt +integer nlx,nlorb,i,l,maxl +integer ist,jst,ir,iostat real(8), parameter :: pi=3.1415926535897932385d0 ! core-valence cut-off energy real(8), parameter :: ecvcut=-3.5d0 ! semi-core cut-off energy -real(8), parameter :: esccut=-0.5d0 +real(8), parameter :: esccut=-0.35d0 ! band offset energy real(8), parameter :: boe=0.15d0 real(8) spmass,rmt,spzn,sprmin,sprmax,t1 @@ -49,10 +49,10 @@ if (spnst.gt.maxspst) then write(*,*) stop end if -do ist1=1,spnst - read(40,*) spn(ist1),spl(ist1),spk(ist1),i - if (ist1.ge.2) then - if (spn(ist1).lt.spn(ist1-1)) then +do ist=1,spnst + read(40,*) spn(ist),spl(ist),spk(ist),i + if (ist.ge.2) then + if (spn(ist).lt.spn(ist-1)) then write(*,*) write(*,'("Error(species): states improperly ordered")') write(*,'(" for species ",A)') trim(spname) @@ -60,7 +60,7 @@ do ist1=1,spnst stop end if end if - spocc(ist1)=dble(i) + spocc(ist)=dble(i) end do read(40,*) write(*,'("Info(species): running Z = ",I4,", (",A,")")') nz,trim(spname) @@ -114,32 +114,35 @@ if (abs(gr(spnr)+spzn).gt.1.d-5) then stop end if ! find which states belong to core -do ist1=1,spnst - if (eval(ist1).lt.ecvcut) then - spcore(ist1)=.true. +do ist=1,spnst + if (eval(ist).lt.ecvcut) then + spcore(ist)=.true. else - spcore(ist1)=.false. + spcore(ist)=.false. end if end do ! check that the state for same n and l but different k is also core -do ist1=1,spnst - if (spcore(ist1)) then - do ist2=1,spnst - if ((spn(ist1).eq.spn(ist2)).and.(spl(ist1).eq.spl(ist2))) & - spcore(ist2)=.true. +do ist=1,spnst + if (spcore(ist)) then + do jst=1,spnst + if ((spn(ist).eq.spn(jst)).and.(spl(ist).eq.spl(jst))) spcore(jst)=.true. end do end if end do ! find the total number of local orbitals -nlorb=4 -! search from lowest to highest energy -do ist1=1,spnst - if (.not.spcore(ist1)) then - if ((spl(ist1).eq.0).or.(spl(ist1).eq.spk(ist1))) then - if (eval(ist1).lt.esccut) nlorb=nlorb+1 +nlorb=0 +maxl=0 +do ist=1,spnst + if (.not.spcore(ist)) then + if ((spl(ist).eq.0).or.(spl(ist).eq.spk(ist))) then + if (eval(ist).lt.esccut) nlorb=nlorb+1 end if + if (spl(ist).gt.maxl) maxl=spl(ist) end if end do +maxl=maxl+1 +if (maxl.gt.3) maxl=3 +nlorb=nlorb+maxl+1 nlx=0 ! open the atomic data file open(50,file=trim(spsymb)//'.in',action='WRITE',form='FORMATTED') @@ -152,29 +155,28 @@ write(50,'(G14.6,2F10.4,I6,T45,": sprmin, rmt, sprmax, nrmt")') sprmin,rmt, & write(50,'(I4,T45,": spnst")') spnst write(50,'(3I4,G14.6,L1,T45,": spn, spl, spk, spocc, spcore")') spn(1),spl(1), & spk(1),spocc(1),spcore(1) -do ist1=2,spnst - write(50,'(3I4,G14.6,L1)') spn(ist1),spl(ist1),spk(ist1),spocc(ist1), & - spcore(ist1) +do ist=2,spnst + write(50,'(3I4,G14.6,L1)') spn(ist),spl(ist),spk(ist),spocc(ist),spcore(ist) end do write(50,'(I4,T45,": apword")') 1 write(50,'(F8.4,I4," ",L1,T45,": apwe0, apwdm, apwve")') boe,0,.false. write(50,'(I4,T45,": nlx")') nlx write(50,'(I4,T45,": nlorb")') nlorb ! write the local-orbitals -do l=0,3 +do l=0,maxl write(50,'(2I4,T45,": lorbl, lorbord")') l,2 write(50,'(F8.4,I4," ",L1,T45,": lorbe0, lorbdm, lorbve")') boe,0,.false. write(50,'(F8.4,I4," ",L1)') boe,1,.false. end do -do ist1=1,spnst - if (.not.spcore(ist1)) then - if ((spl(ist1).eq.0).or.(spl(ist1).eq.spk(ist1))) then - if (eval(ist1).lt.esccut) then - write(50,'(2I4,T45,": lorbl, lorbord")') spl(ist1),3 +do ist=1,spnst + if (.not.spcore(ist)) then + if ((spl(ist).eq.0).or.(spl(ist).eq.spk(ist))) then + if (eval(ist).lt.esccut) then + write(50,'(2I4,T45,": lorbl, lorbord")') spl(ist),3 write(50,'(F8.4,I4," ",L1,T45,": lorbe0, lorbdm, lorbve")') boe,0, & .false. write(50,'(F8.4,I4," ",L1)') boe,1,.false. - write(50,'(F8.4,I4," ",L1)') eval(ist1)+boe,0,.true. + write(50,'(F8.4,I4," ",L1)') eval(ist)+0.5d0*boe,0,.true. end if end if end if diff --git a/src/vnlrho.f90 b/src/vnlrho.f90 index 2ab2179..0678f13 100644 --- a/src/vnlrho.f90 +++ b/src/vnlrho.f90 @@ -12,13 +12,13 @@ use modmain ! !INPUT/OUTPUT PARAMETERS: ! tsh : .true. if the muffin-tin density is to be in spherical harmonics ! (in,logical) -! wfmt1 : muffin-tin part of wavefunction 1 in spherical harmonics/ -! coordinates (in,complex(lmmaxvr,nrcmtmax,natmtot,nspinor)) -! wfmt2 : muffin-tin part of wavefunction 2 in spherical harmonics/ -! coordinates (in,complex(lmmaxvr,nrcmtmax,natmtot,nspinor)) +! wfmt1 : muffin-tin part of wavefunction 1 in spherical coordinates +! (in,complex(lmmaxvr,nrcmtmax,natmtot,nspinor)) +! wfmt2 : muffin-tin part of wavefunction 2 in spherical coordinates +! (in,complex(lmmaxvr,nrcmtmax,natmtot,nspinor)) ! wfir1 : interstitial wavefunction 1 (in,complex(ngrtot)) ! wfir2 : interstitial wavefunction 2 (in,complex(ngrtot)) -! zrhomt : muffin-tin charge density in spherical harmonics +! zrhomt : muffin-tin charge density in spherical harmonics/coordinates ! (out,complex(lmmaxvr,nrcmtmax,natmtot)) ! zrhoir : interstitial charge density (out,complex(ngrtot)) ! !DESCRIPTION: diff --git a/src/vnlrhomt.f90 b/src/vnlrhomt.f90 index ed62f09..9baf041 100644 --- a/src/vnlrhomt.f90 +++ b/src/vnlrhomt.f90 @@ -37,15 +37,17 @@ complex(8), intent(in) :: wfmt2(lmmaxvr,nrcmtmax) complex(8), intent(out) :: zrhomt(lmmaxvr,nrcmtmax) ! local variables integer irc -! automatic arrays -complex(8) zfmt(lmmaxvr,nrcmtmax) +! allocatable arrays +complex(8), allocatable :: zfmt(:,:) if (tsh) then ! output density in spherical harmonics + allocate(zfmt(lmmaxvr,nrcmtmax)) do irc=1,nrcmt(is) zfmt(:,irc)=conjg(wfmt1(:,irc))*wfmt2(:,irc) end do call zgemm('N','N',lmmaxvr,nrcmt(is),lmmaxvr,zone,zfshtvr,lmmaxvr,zfmt, & lmmaxvr,zzero,zrhomt,lmmaxvr) + deallocate(zfmt) else ! output density in spherical coordinates do irc=1,nrcmt(is) diff --git a/src/writeinfo.f90 b/src/writeinfo.f90 index 5f8876f..c197ab9 100644 --- a/src/writeinfo.f90 +++ b/src/writeinfo.f90 @@ -65,7 +65,7 @@ case(3) write(fnum,'("+-----------------------------------------------------+")') write(fnum,'("| Structural optimisation run resuming from STATE.OUT |")') write(fnum,'("+-----------------------------------------------------+")') -case(5) +case(5,6) write(fnum,*) write(fnum,'("+-------------------------------+")') write(fnum,'("| Ground-state Hartree-Fock run |")') @@ -207,7 +207,8 @@ write(fnum,'("Total number of valence states : ",I4)') nstsv write(fnum,*) write(fnum,'("Total number of local-orbitals : ",I4)') nlotot write(fnum,*) -if (task.eq.5) write(fnum,'("Hartree-Fock calculation using Kohn-Sham states")') +if ((task.eq.5).or.(task.eq.6)) & + write(fnum,'("Hartree-Fock calculation using Kohn-Sham states")') if (xctype.lt.0) then write(fnum,'("Optimised effective potential (OEP) and exact exchange (EXX)")') write(fnum,'(" Phys. Rev. B 53, 7024 (1996)")') diff --git a/src/xc_vbh.f90 b/src/xc_vbh.f90 index 914a918..70551fd 100644 --- a/src/xc_vbh.f90 +++ b/src/xc_vbh.f90 @@ -24,7 +24,7 @@ subroutine xc_vbh(n,rhoup,rhodn,ex,ec,vxup,vxdn,vcup,vcdn) ! the end the potential and energy are converted to Hartree. ! ! !REVISION HISTORY: -! Created September 2007 (F.Cricchio) +! Created September 2007 (F. Cricchio) !EOP !BOC implicit none -- 2.11.4.GIT

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