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