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65 #include "gmx_fatal.h"
70 /* mopac interface routines */
73 #define F77_FUNC(name,NAME) name ## _
78 F77_FUNC(domldt,DOMLDT)(int *nrqmat, int labels[], char keywords[]);
81 F77_FUNC(domop,DOMOP)(int *nrqmat,double qmcrd[],int *nrmmat,
82 double mmchrg[],double mmcrd[],double qmgrad[],
83 double mmgrad[], double *energy,double qmcharges[]);
87 void init_mopac(t_commrec *cr, t_QMrec *qm, t_MMrec *mm)
89 /* initializes the mopac routines ans sets up the semiempirical
90 * computation by calling moldat(). The inline mopac routines can
91 * only perform gradient operations. If one would like to optimize a
92 * structure or find a transition state at PM3 level, gaussian is
100 if(!qm->bSH){ /* if rerun then grad should not be done! */
101 sprintf(keywords,"PRECISE GEO-OK CHARGE=%d GRAD MMOK ANALYT %s\n",
103 eQMmethod_names[qm->QMmethod]);
106 sprintf(keywords,"PRECISE GEO-OK CHARGE=%d SINGLET GRAD %s C.I.=(%d,%d) root=2 MECI \n",
108 eQMmethod_names[qm->QMmethod],
109 qm->CASorbitals,qm->CASelectrons/2);
110 F77_FUNC(domldt,DOMLDT)(&qm->nrQMatoms,qm->atomicnumberQM,keywords);
111 fprintf(stderr,"keywords are: %s\n",keywords);
116 real call_mopac(t_commrec *cr, t_forcerec *fr, t_QMrec *qm, t_MMrec *mm,
117 rvec f[], rvec fshift[])
119 /* do the actual QMMM calculation using directly linked mopac subroutines
121 double /* always double as the MOPAC routines are always compiled in
122 double precission! */
123 *qmcrd=NULL,*qmchrg=NULL,*mmcrd=NULL,*mmchrg=NULL,
124 *qmgrad,*mmgrad=NULL,energy;
129 snew(qmcrd, 3*(qm->nrQMatoms));
130 snew(qmgrad,3*(qm->nrQMatoms));
131 /* copy the data from qr into the arrays that are going to be used
132 * in the fortran routines of MOPAC
134 for(i=0;i<qm->nrQMatoms;i++){
136 qmcrd[3*i+j] = (double)qm->xQM[i][j]*10;
140 /* later we will add the point charges here. There are some
141 * conceptual problems with semi-empirical QM in combination with
142 * point charges that we need to solve first....
144 gmx_fatal(FARGS,"At present only ONIOM is allowed in combination"
145 " with MOPAC QM subroutines\n");
148 /* now compute the energy and the gradients.
151 snew(qmchrg,qm->nrQMatoms);
152 F77_FUNC(domop,DOMOP)(&qm->nrQMatoms,qmcrd,&mm->nrMMatoms,
153 mmchrg,mmcrd,qmgrad,mmgrad,&energy,qmchrg);
154 /* add the gradients to the f[] array, and also to the fshift[].
155 * the mopac gradients are in kCal/angstrom.
157 for(i=0;i<qm->nrQMatoms;i++){
159 f[i][j] = (real)10*CAL2JOULE*qmgrad[3*i+j];
160 fshift[i][j] = (real)10*CAL2JOULE*qmgrad[3*i+j];
163 QMener = (real)CAL2JOULE*energy;
164 /* do we do something with the mulliken charges?? */
173 real call_mopac_SH(t_commrec *cr, t_forcerec *fr, t_QMrec *qm, t_MMrec *mm,
174 rvec f[], rvec fshift[])
176 /* do the actual SH QMMM calculation using directly linked mopac
179 double /* always double as the MOPAC routines are always compiled in
180 double precission! */
181 *qmcrd=NULL,*qmchrg=NULL,*mmcrd=NULL,*mmchrg=NULL,
182 *qmgrad,*mmgrad=NULL,energy;
188 snew(qmcrd, 3*(qm->nrQMatoms));
189 snew(qmgrad,3*(qm->nrQMatoms));
190 /* copy the data from qr into the arrays that are going to be used
191 * in the fortran routines of MOPAC
193 for(i=0;i<qm->nrQMatoms;i++){
195 qmcrd[3*i+j] = (double)qm->xQM[i][j]*10;
199 /* later we will add the point charges here. There are some
200 * conceptual problems with semi-empirical QM in combination with
201 * point charges that we need to solve first....
203 gmx_fatal(FARGS,"At present only ONIOM is allowed in combination with MOPAC\n");
206 /* now compute the energy and the gradients.
208 snew(qmchrg,qm->nrQMatoms);
210 F77_FUNC(domop,DOMOP)(&qm->nrQMatoms,qmcrd,&mm->nrMMatoms,
211 mmchrg,mmcrd,qmgrad,mmgrad,&energy,qmchrg);
212 /* add the gradients to the f[] array, and also to the fshift[].
213 * the mopac gradients are in kCal/angstrom.
215 for(i=0;i<qm->nrQMatoms;i++){
217 f[i][j] = (real)10*CAL2JOULE*qmgrad[3*i+j];
218 fshift[i][j] = (real)10*CAL2JOULE*qmgrad[3*i+j];
221 QMener = (real)CAL2JOULE*energy;
226 } /* call_mopac_SH */
230 gmx_qmmm_mopac_empty;