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[gromacs.git] / src / gromacs / mdlib / qm_mopac.cpp

/*
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 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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#include "gmxpre.h"

#include "qm_mopac.h"

#include "config.h"

#include <stdio.h>
#include <stdlib.h>
#include <string.h>

#include <cmath>

#include "gromacs/fileio/confio.h"
#include "gromacs/gmxlib/network.h"
#include "gromacs/gmxlib/nrnb.h"
#include "gromacs/math/units.h"
#include "gromacs/math/vec.h"
#include "gromacs/mdlib/qmmm.h"
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/smalloc.h"


// When not built in a configuration with QMMM support, much of this
// code is unreachable by design. Tell clang not to warn about it.
#pragma GCC diagnostic push
#pragma GCC diagnostic ignored "-Wmissing-noreturn"

#if GMX_QMMM_MOPAC
/* mopac interface routines */
void F77_FUNC(domldt, DOMLDT)(int* nrqmat, int labels[], char keywords[]);

void F77_FUNC(domop, DOMOP)(int*    nrqmat,
                            double  qmcrd[],
                            int*    nrmmat,
                            double  mmchrg[],
                            double  mmcrd[],
                            double  qmgrad[],
                            double  mmgrad[],
                            double* energy,
                            double  qmcharges[]);

#else /* GMX_QMMM_MOPAC */
// Stub definitions to make compilation succeed when not configured
// for MOPAC support. In that case, the module gives a fatal error
// when the initialization function is called, so there is no need to
// issue fatal errors here, because that introduces problems with
// tools suggesting and prohibiting noreturn attributes.

static void F77_FUNC(domldt, DOMLDT)(int* /*unused*/, int /*unused*/[], char /*unused*/[]) {}

static void F77_FUNC(domop, DOMOP)(int* /*unused*/,
                                   double /*unused*/[],
                                   int* /*unused*/,
                                   double /*unused*/[],
                                   double /*unused*/[],
                                   double /*unused*/[],
                                   double /*unused*/[],
                                   double* /*unused*/,
                                   double /*unused*/[])
{
}

#endif


void init_mopac(t_QMrec* qm)
{
    /* initializes the mopac routines ans sets up the semiempirical
     * computation by calling moldat(). The inline mopac routines can
     * only perform gradient operations. If one would like to optimize a
     * structure or find a transition state at PM3 level, gaussian is
     * used instead.
     */
    char* keywords;

    if (!GMX_QMMM_MOPAC)
    {
        gmx_fatal(FARGS,
                  "Cannot call MOPAC unless linked against it. Use cmake -DGMX_QMMM_PROGRAM=MOPAC, "
                  "and ensure that linking will work correctly.");
    }

    snew(keywords, 240);

    if (!qm->bSH) /* if rerun then grad should not be done! */
    {
        sprintf(keywords, "PRECISE GEO-OK CHARGE=%d GRAD MMOK ANALYT %s\n", qm->QMcharge,
                eQMmethod_names[qm->QMmethod]);
    }
    else
    {
        sprintf(keywords, "PRECISE GEO-OK CHARGE=%d SINGLET GRAD %s C.I.=(%d,%d) root=2 MECI \n",
                qm->QMcharge, eQMmethod_names[qm->QMmethod], qm->CASorbitals, qm->CASelectrons / 2);
    }
    F77_FUNC(domldt, DOMLDT)(&qm->nrQMatoms, qm->atomicnumberQM, keywords);
    fprintf(stderr, "keywords are: %s\n", keywords);
    free(keywords);

} /* init_mopac */

real call_mopac(t_QMrec* qm, t_MMrec* mm, rvec f[], rvec fshift[])
{
    /* do the actual QMMM calculation using directly linked mopac subroutines
     */
    double /* always double as the MOPAC routines are always compiled in
              double precission! */
            *qmcrd  = nullptr,
            *qmchrg = nullptr, *mmcrd = nullptr, *mmchrg = nullptr, *qmgrad, *mmgrad = nullptr,
            energy = 0;
    int  i, j;
    real QMener = 0.0;
    snew(qmcrd, 3 * (qm->nrQMatoms));
    snew(qmgrad, 3 * (qm->nrQMatoms));
    /* copy the data from qr into the arrays that are going to be used
     * in the fortran routines of MOPAC
     */
    for (i = 0; i < qm->nrQMatoms; i++)
    {
        for (j = 0; j < DIM; j++)
        {
            qmcrd[3 * i + j] = static_cast<double>(qm->xQM[i][j]) * 10;
        }
    }
    if (mm->nrMMatoms)
    {
        /* later we will add the point charges here. There are some
         * conceptual problems with semi-empirical QM in combination with
         * point charges that we need to solve first....
         */
        gmx_fatal(FARGS,
                  "At present only ONIOM is allowed in combination"
                  " with MOPAC QM subroutines\n");
    }
    else
    {
        /* now compute the energy and the gradients.
         */

        snew(qmchrg, qm->nrQMatoms);
        F77_FUNC(domop, DOMOP)
        (&qm->nrQMatoms, qmcrd, &mm->nrMMatoms, mmchrg, mmcrd, qmgrad, mmgrad, &energy, qmchrg);
        /* add the gradients to the f[] array, and also to the fshift[].
         * the mopac gradients are in kCal/angstrom.
         */
        for (i = 0; i < qm->nrQMatoms; i++)
        {
            for (j = 0; j < DIM; j++)
            {
                f[i][j]      = static_cast<real>(10) * CAL2JOULE * qmgrad[3 * i + j];
                fshift[i][j] = static_cast<real>(10) * CAL2JOULE * qmgrad[3 * i + j];
            }
        }
        QMener = static_cast<real> CAL2JOULE * energy;
        /* do we do something with the mulliken charges?? */

        free(qmchrg);
    }
    free(qmgrad);
    free(qmcrd);
    return (QMener);
}

real call_mopac_SH(t_QMrec* qm, t_MMrec* mm, rvec f[], rvec fshift[])
{
    /* do the actual SH QMMM calculation using directly linked mopac
       subroutines */

    double /* always double as the MOPAC routines are always compiled in
              double precission! */
            *qmcrd  = nullptr,
            *qmchrg = nullptr, *mmcrd = nullptr, *mmchrg = nullptr, *qmgrad, *mmgrad = nullptr,
            energy = 0;
    int  i, j;
    real QMener = 0.0;

    snew(qmcrd, 3 * (qm->nrQMatoms));
    snew(qmgrad, 3 * (qm->nrQMatoms));
    /* copy the data from qr into the arrays that are going to be used
     * in the fortran routines of MOPAC
     */
    for (i = 0; i < qm->nrQMatoms; i++)
    {
        for (j = 0; j < DIM; j++)
        {
            qmcrd[3 * i + j] = static_cast<double>(qm->xQM[i][j]) * 10;
        }
    }
    if (mm->nrMMatoms)
    {
        /* later we will add the point charges here. There are some
         * conceptual problems with semi-empirical QM in combination with
         * point charges that we need to solve first....
         */
        gmx_fatal(FARGS, "At present only ONIOM is allowed in combination with MOPAC\n");
    }
    else
    {
        /* now compute the energy and the gradients.
         */
        snew(qmchrg, qm->nrQMatoms);

        F77_FUNC(domop, DOMOP)
        (&qm->nrQMatoms, qmcrd, &mm->nrMMatoms, mmchrg, mmcrd, qmgrad, mmgrad, &energy, qmchrg);
        /* add the gradients to the f[] array, and also to the fshift[].
         * the mopac gradients are in kCal/angstrom.
         */
        for (i = 0; i < qm->nrQMatoms; i++)
        {
            for (j = 0; j < DIM; j++)
            {
                f[i][j]      = static_cast<real>(10) * CAL2JOULE * qmgrad[3 * i + j];
                fshift[i][j] = static_cast<real>(10) * CAL2JOULE * qmgrad[3 * i + j];
            }
        }
        QMener = static_cast<real> CAL2JOULE * energy;
    }
    free(qmgrad);
    free(qmcrd);
    return (QMener);
} /* call_mopac_SH */

#pragma GCC diagnostic pop