src/vnlrhomt.f90

   1
   2 ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl.
   3 ! This file is distributed under the terms of the GNU General Public License.
   4 ! See the file COPYING for license details.
   5
   6 !BOP
   7 ! !ROUTINE: vnlrhomt
   8 ! !INTERFACE:
   9 subroutine vnlrhomt(tsh,is,wfmt1,wfmt2,zrhomt)
  10 ! !USES:
  11 use modmain
  12 ! !INPUT/OUTPUT PARAMETERS:
  13 !   tsh    : .true. if the density is to be in spherical harmonics (in,logical)
  14 !   is     : species number (in,integer)
  15 !   wfmt1  : muffin-tin part of wavefunction 1 in spherical coordinates
  16 !            (in,complex(lmmaxvr,nrcmtmax,natmtot,nspinor))
  17 !   wfmt2  : muffin-tin part of wavefunction 2 in spherical coordinates
  18 !            (in,complex(lmmaxvr,nrcmtmax,natmtot,nspinor))
  19 !   zrhomt : muffin-tin charge density in spherical harmonics/coordinates
  20 !            (out,complex(lmmaxvr,nrcmtmax))
  21 ! !DESCRIPTION:
  22 !   Calculates the complex overlap density in a single muffin-tin from two input
  23 !   wavefunctions expressed in spherical coordinates. If {\tt tsh} is
  24 !   {\tt .true.} then the output density is converted to a spherical harmonic
  25 !   expansion. See routine {\tt vnlrho}.
  26 !
  27 ! !REVISION HISTORY:
  28 !   Created November 2004 (Sharma)
  29 !EOP
  30 !BOC
  31 implicit none
  32 ! arguments
  33 logical, intent(in) :: tsh
  34 integer, intent(in) :: is
  35 complex(8), intent(in) :: wfmt1(lmmaxvr,nrcmtmax)
  36 complex(8), intent(in) :: wfmt2(lmmaxvr,nrcmtmax)
  37 complex(8), intent(out) :: zrhomt(lmmaxvr,nrcmtmax)
  38 ! local variables
  39 integer irc
  40 ! allocatable arrays
  41 complex(8), allocatable :: zfmt(:,:)
  42 if (tsh) then
  43 ! output density in spherical harmonics
  44   allocate(zfmt(lmmaxvr,nrcmtmax))
  45   do irc=1,nrcmt(is)
  46     zfmt(:,irc)=conjg(wfmt1(:,irc))*wfmt2(:,irc)
  47   end do
  48   call zgemm('N','N',lmmaxvr,nrcmt(is),lmmaxvr,zone,zfshtvr,lmmaxvr,zfmt, &
  49    lmmaxvr,zzero,zrhomt,lmmaxvr)
  50   deallocate(zfmt)
  51 else
  52 ! output density in spherical coordinates
  53   do irc=1,nrcmt(is)
  54     zrhomt(:,irc)=conjg(wfmt1(:,irc))*wfmt2(:,irc)
  55   end do
  56 end if
  57 return
  58 end subroutine
  59 !EOC
  60