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64 #include "gmx_fatal.h"
69 /* mopac interface routines */
72 #define F77_FUNC(name,NAME) name ## _
77 F77_FUNC(domldt,DOMLDT)(int *nrqmat, int labels[], char keywords[]);
80 F77_FUNC(domop,DOMOP)(int *nrqmat,double qmcrd[],int *nrmmat,
81 double mmchrg[],double mmcrd[],double qmgrad[],
82 double mmgrad[], double *energy,double qmcharges[]);
86 void init_mopac(t_commrec *cr, t_QMrec *qm, t_MMrec *mm)
88 /* initializes the mopac routines ans sets up the semiempirical
89 * computation by calling moldat(). The inline mopac routines can
90 * only perform gradient operations. If one would like to optimize a
91 * structure or find a transition state at PM3 level, gaussian is
99 if(!qm->bSH){ /* if rerun then grad should not be done! */
100 sprintf(keywords,"PRECISE GEO-OK CHARGE=%d GRAD MMOK ANALYT %s\n",
102 eQMmethod_names[qm->QMmethod]);
105 sprintf(keywords,"PRECISE GEO-OK CHARGE=%d SINGLET GRAD %s C.I.=(%d,%d) root=2 MECI \n",
107 eQMmethod_names[qm->QMmethod],
108 qm->CASorbitals,qm->CASelectrons/2);
109 F77_FUNC(domldt,DOMLDT)(&qm->nrQMatoms,qm->atomicnumberQM,keywords);
110 fprintf(stderr,"keywords are: %s\n",keywords);
115 real call_mopac(t_commrec *cr, t_forcerec *fr, t_QMrec *qm, t_MMrec *mm,
116 rvec f[], rvec fshift[])
118 /* do the actual QMMM calculation using directly linked mopac subroutines
120 double /* always double as the MOPAC routines are always compiled in
121 double precission! */
122 *qmcrd=NULL,*qmchrg=NULL,*mmcrd=NULL,*mmchrg=NULL,
123 *qmgrad,*mmgrad=NULL,energy;
128 snew(qmcrd, 3*(qm->nrQMatoms));
129 snew(qmgrad,3*(qm->nrQMatoms));
130 /* copy the data from qr into the arrays that are going to be used
131 * in the fortran routines of MOPAC
133 for(i=0;i<qm->nrQMatoms;i++){
135 qmcrd[3*i+j] = (double)qm->xQM[i][j]*10;
139 /* later we will add the point charges here. There are some
140 * conceptual problems with semi-empirical QM in combination with
141 * point charges that we need to solve first....
143 gmx_fatal(FARGS,"At present only ONIOM is allowed in combination"
144 " with MOPAC QM subroutines\n");
147 /* now compute the energy and the gradients.
150 snew(qmchrg,qm->nrQMatoms);
151 F77_FUNC(domop,DOMOP)(&qm->nrQMatoms,qmcrd,&mm->nrMMatoms,
152 mmchrg,mmcrd,qmgrad,mmgrad,&energy,qmchrg);
153 /* add the gradients to the f[] array, and also to the fshift[].
154 * the mopac gradients are in kCal/angstrom.
156 for(i=0;i<qm->nrQMatoms;i++){
158 f[i][j] = (real)10*CAL2JOULE*qmgrad[3*i+j];
159 fshift[i][j] = (real)10*CAL2JOULE*qmgrad[3*i+j];
162 QMener = (real)CAL2JOULE*energy;
163 /* do we do something with the mulliken charges?? */
172 real call_mopac_SH(t_commrec *cr, t_forcerec *fr, t_QMrec *qm, t_MMrec *mm,
173 rvec f[], rvec fshift[])
175 /* do the actual SH QMMM calculation using directly linked mopac
178 double /* always double as the MOPAC routines are always compiled in
179 double precission! */
180 *qmcrd=NULL,*qmchrg=NULL,*mmcrd=NULL,*mmchrg=NULL,
181 *qmgrad,*mmgrad=NULL,energy;
187 snew(qmcrd, 3*(qm->nrQMatoms));
188 snew(qmgrad,3*(qm->nrQMatoms));
189 /* copy the data from qr into the arrays that are going to be used
190 * in the fortran routines of MOPAC
192 for(i=0;i<qm->nrQMatoms;i++){
194 qmcrd[3*i+j] = (double)qm->xQM[i][j]*10;
198 /* later we will add the point charges here. There are some
199 * conceptual problems with semi-empirical QM in combination with
200 * point charges that we need to solve first....
202 gmx_fatal(FARGS,"At present only ONIOM is allowed in combination with MOPAC\n");
205 /* now compute the energy and the gradients.
207 snew(qmchrg,qm->nrQMatoms);
209 F77_FUNC(domop,DOMOP)(&qm->nrQMatoms,qmcrd,&mm->nrMMatoms,
210 mmchrg,mmcrd,qmgrad,mmgrad,&energy,qmchrg);
211 /* add the gradients to the f[] array, and also to the fshift[].
212 * the mopac gradients are in kCal/angstrom.
214 for(i=0;i<qm->nrQMatoms;i++){
216 f[i][j] = (real)10*CAL2JOULE*qmgrad[3*i+j];
217 fshift[i][j] = (real)10*CAL2JOULE*qmgrad[3*i+j];
220 QMener = (real)CAL2JOULE*energy;
225 } /* call_mopac_SH */
229 gmx_qmmm_mopac_empty;