src/gromacs/mdlib/qm_mopac.cpp

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  37 #include "gmxpre.h"
  38
  39 #include "config.h"
  40
  41 #if GMX_QMMM_MOPAC
  42
  43 #include <stdio.h>
  44 #include <stdlib.h>
  45 #include <string.h>
  46
  47 #include <cmath>
  48
  49 #include "gromacs/fileio/confio.h"
  50 #include "gromacs/gmxlib/network.h"
  51 #include "gromacs/gmxlib/nrnb.h"
  52 #include "gromacs/math/units.h"
  53 #include "gromacs/math/vec.h"
  54 #include "gromacs/mdlib/force.h"
  55 #include "gromacs/mdlib/ns.h"
  56 #include "gromacs/mdlib/qmmm.h"
  57 #include "gromacs/mdtypes/md_enums.h"
  58 #include "gromacs/utility/fatalerror.h"
  59 #include "gromacs/utility/smalloc.h"
  60
  61
  62 /* mopac interface routines */
  63 void
  64     F77_FUNC(domldt, DOMLDT) (int *nrqmat, int labels[], char keywords[]);
  65
  66 void
  67     F77_FUNC(domop, DOMOP) (int *nrqmat, double qmcrd[], int *nrmmat,
  68                             double mmchrg[], double mmcrd[], double qmgrad[],
  69                             double mmgrad[], double *energy, double qmcharges[]);
  70
  71
  72
  73 void init_mopac(t_QMrec *qm)
  74 {
  75     /* initializes the mopac routines ans sets up the semiempirical
  76      * computation by calling moldat(). The inline mopac routines can
  77      * only perform gradient operations. If one would like to optimize a
  78      * structure or find a transition state at PM3 level, gaussian is
  79      * used instead.
  80      */
  81     char
  82     *keywords;
  83
  84     snew(keywords, 240);
  85
  86     if (!qm->bSH)  /* if rerun then grad should not be done! */
  87     {
  88         sprintf(keywords, "PRECISE GEO-OK CHARGE=%d GRAD MMOK ANALYT %s\n",
  89                 qm->QMcharge,
  90                 eQMmethod_names[qm->QMmethod]);
  91     }
  92     else
  93     {
  94         sprintf(keywords, "PRECISE GEO-OK CHARGE=%d SINGLET GRAD %s C.I.=(%d,%d) root=2 MECI \n",
  95                 qm->QMcharge,
  96                 eQMmethod_names[qm->QMmethod],
  97                 qm->CASorbitals, qm->CASelectrons/2);
  98     }
  99     F77_FUNC(domldt, DOMLDT) (&qm->nrQMatoms, qm->atomicnumberQM, keywords);
 100     fprintf(stderr, "keywords are: %s\n", keywords);
 101     free(keywords);
 102
 103 } /* init_mopac */
 104
 105 real call_mopac(t_QMrec *qm, t_MMrec *mm, rvec f[], rvec fshift[])
 106 {
 107     /* do the actual QMMM calculation using directly linked mopac subroutines
 108      */
 109     double /* always double as the MOPAC routines are always compiled in
 110               double precission! */
 111     *qmcrd = NULL, *qmchrg = NULL, *mmcrd = NULL, *mmchrg = NULL,
 112     *qmgrad, *mmgrad = NULL, energy;
 113     int
 114         i, j;
 115     real
 116         QMener = 0.0;
 117     snew(qmcrd, 3*(qm->nrQMatoms));
 118     snew(qmgrad, 3*(qm->nrQMatoms));
 119     /* copy the data from qr into the arrays that are going to be used
 120      * in the fortran routines of MOPAC
 121      */
 122     for (i = 0; i < qm->nrQMatoms; i++)
 123     {
 124         for (j = 0; j < DIM; j++)
 125         {
 126             qmcrd[3*i+j] = (double)qm->xQM[i][j]*10;
 127         }
 128     }
 129     if (mm->nrMMatoms)
 130     {
 131         /* later we will add the point charges here. There are some
 132          * conceptual problems with semi-empirical QM in combination with
 133          * point charges that we need to solve first....
 134          */
 135         gmx_fatal(FARGS, "At present only ONIOM is allowed in combination"
 136                   " with MOPAC QM subroutines\n");
 137     }
 138     else
 139     {
 140         /* now compute the energy and the gradients.
 141          */
 142
 143         snew(qmchrg, qm->nrQMatoms);
 144         F77_FUNC(domop, DOMOP) (&qm->nrQMatoms, qmcrd, &mm->nrMMatoms,
 145                                 mmchrg, mmcrd, qmgrad, mmgrad, &energy, qmchrg);
 146         /* add the gradients to the f[] array, and also to the fshift[].
 147          * the mopac gradients are in kCal/angstrom.
 148          */
 149         for (i = 0; i < qm->nrQMatoms; i++)
 150         {
 151             for (j = 0; j < DIM; j++)
 152             {
 153                 f[i][j]       = (real)10*CAL2JOULE*qmgrad[3*i+j];
 154                 fshift[i][j]  = (real)10*CAL2JOULE*qmgrad[3*i+j];
 155             }
 156         }
 157         QMener = (real)CAL2JOULE*energy;
 158         /* do we do something with the mulliken charges?? */
 159
 160         free(qmchrg);
 161     }
 162     free(qmgrad);
 163     free(qmcrd);
 164     return (QMener);
 165 }
 166
 167 real call_mopac_SH(t_QMrec *qm, t_MMrec *mm, rvec f[], rvec fshift[])
 168 {
 169     /* do the actual SH QMMM calculation using directly linked mopac
 170        subroutines */
 171
 172     double /* always double as the MOPAC routines are always compiled in
 173               double precission! */
 174     *qmcrd = NULL, *qmchrg = NULL, *mmcrd = NULL, *mmchrg = NULL,
 175     *qmgrad, *mmgrad = NULL, energy;
 176     int
 177         i, j;
 178     real
 179         QMener = 0.0;
 180
 181     snew(qmcrd, 3*(qm->nrQMatoms));
 182     snew(qmgrad, 3*(qm->nrQMatoms));
 183     /* copy the data from qr into the arrays that are going to be used
 184      * in the fortran routines of MOPAC
 185      */
 186     for (i = 0; i < qm->nrQMatoms; i++)
 187     {
 188         for (j = 0; j < DIM; j++)
 189         {
 190             qmcrd[3*i+j] = (double)qm->xQM[i][j]*10;
 191         }
 192     }
 193     if (mm->nrMMatoms)
 194     {
 195         /* later we will add the point charges here. There are some
 196          * conceptual problems with semi-empirical QM in combination with
 197          * point charges that we need to solve first....
 198          */
 199         gmx_fatal(FARGS, "At present only ONIOM is allowed in combination with MOPAC\n");
 200     }
 201     else
 202     {
 203         /* now compute the energy and the gradients.
 204          */
 205         snew(qmchrg, qm->nrQMatoms);
 206
 207         F77_FUNC(domop, DOMOP) (&qm->nrQMatoms, qmcrd, &mm->nrMMatoms,
 208                                 mmchrg, mmcrd, qmgrad, mmgrad, &energy, qmchrg);
 209         /* add the gradients to the f[] array, and also to the fshift[].
 210          * the mopac gradients are in kCal/angstrom.
 211          */
 212         for (i = 0; i < qm->nrQMatoms; i++)
 213         {
 214             for (j = 0; j < DIM; j++)
 215             {
 216                 f[i][j]      = (real)10*CAL2JOULE*qmgrad[3*i+j];
 217                 fshift[i][j] = (real)10*CAL2JOULE*qmgrad[3*i+j];
 218             }
 219         }
 220         QMener = (real)CAL2JOULE*energy;
 221     }
 222     free(qmgrad);
 223     free(qmcrd);
 224     return (QMener);
 225 } /* call_mopac_SH */
 226
 227 #else
 228 int
 229     gmx_qmmm_mopac_empty;
 230 #endif