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