include/types/qmmmrec.h

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  34
  35 #ifdef HAVE_CONFIG_H
  36 #include <config.h>
  37 #endif
  38
  39 #ifdef __cplusplus
  40 extern "C" {
  41 #endif
  42
  43 typedef struct {
  44   int           nrQMatoms;      /* total nr of QM atoms              */
  45   rvec          *xQM;           /* shifted to center of box          */
  46   int           *indexQM;       /* atom i = atom indexQM[i] in mdrun */
  47   int           *atomicnumberQM;/* atomic numbers of QM atoms        */
  48   real          *QMcharges;     /* atomic charges of QM atoms(ONIOM) */
  49   int           *shiftQM;
  50   int           QMcharge;       /* charge of the QM system           */
  51   int           multiplicity;   /* multipicity (no of unpaired eln)  */
  52   int           QMmethod;       /* see enums.h for all methods       */
  53   int           QMbasis;        /* see enums.h for all bases         */
  54   int           nelectrons;     /* total number of elecs in QM region*/
  55   bool          bTS;            /* Optimize a TS, only steep, no md  */
  56   bool          bOPT;          /* Optimize QM subsys, only steep, no md  */
  57   bool          *frontatoms;   /* qm atoms on the QM side of a QM-MM bond */
  58   /* Gaussian specific stuff */
  59   int           nQMcpus;        /* no. of CPUs used for the QM calc. */
  60   int           QMmem;          /* memory for the gaussian calc.     */
  61   int           accuracy;       /* convergence criterium (E(-x))     */
  62   bool          cpmcscf;        /* using cpmcscf(l1003)*/
  63   char          *gauss_dir;
  64   char          *gauss_exe;
  65   char          *devel_dir;
  66   real          *c6;
  67   real          *c12;
  68   /* Surface hopping stuff */
  69   bool          bSH;            /* surface hopping (diabatic only)   */
  70   real          SAon;           /* at which energy gap the SA starts */
  71   real          SAoff;          /* at which energy gap the SA stops  */
  72   int           SAsteps;        /* stepwise switchinng on the SA     */
  73   int           SAstep;         /* current state of SA               */
  74   int           CIdim;
  75   real          *CIvec1;
  76   real          *CIvec2;
  77   real          *CIvec1old;
  78   real          *CIvec2old;
  79   ivec          SHbasis;
  80   int           CASelectrons;
  81   int           CASorbitals;
  82 } t_QMrec;
  83
  84 typedef struct {
  85   int           nrMMatoms;      /* nr of MM atoms, updated every step*/
  86   rvec          *xMM;           /* shifted to center of box          */
  87   int           *indexMM;       /* atom i = atom indexMM[I] in mdrun */
  88   real          *MMcharges;     /* MM point charges in std QMMM calc.*/
  89   int           *shiftMM;
  90   int           *MMatomtype;    /* only important for semi-emp.      */
  91   real          scalefactor;
  92   /* gaussian specific stuff */
  93   real          *c6;
  94   real          *c12;
  95 } t_MMrec;
  96
  97
  98 typedef struct {
  99   int           QMMMscheme; /* ONIOM (multi-layer) or normal          */
 100   int           nrQMlayers; /* number of QM layers (total layers +1 (MM)) */
 101   t_QMrec       **qm;        /* atoms and run params for each QM group */
 102   t_MMrec       *mm;        /* there can only be one MM subsystem !   */
 103 } t_QMMMrec;
 104
 105 #ifdef __cplusplus
 106 }
 107 #endif