/* Random vectors of default colors
* S:gaussian_ColorVector()
*/
int
q_M_gaussian(lua_State *L)
{
mLatRandom *a = qlua_checkLatRandom(L, 1, NULL);
mLattice *S = qlua_ObjLattice(L, 1);
return do_gaussian(L, a, S, S->nc);
}
/* Random vectors of NC colors
* S:gaussian_ColorVectorN(nc)
*/
int
q_M_gaussian_N(lua_State *L)
{
mLatRandom *a = qlua_checkLatRandom(L, 1, NULL);
mLattice *S = qlua_ObjLattice(L, 1);
int nc = luaL_checkint(L, 2);
if (nc < 1)
return luaL_error(L, "bad number of colors");
return do_gaussian(L, a, S, nc);
}
real call_gaussian(t_commrec *cr, t_forcerec *fr,
t_QMrec *qm, t_MMrec *mm, rvec f[], rvec fshift[])
{
/* normal gaussian jobs */
static int
step = 0;
int
i, j;
real
QMener = 0.0;
rvec
*QMgrad, *MMgrad;
char
*exe;
snew(exe, 30);
sprintf(exe, "%s/%s", qm->gauss_dir, qm->gauss_exe);
snew(QMgrad, qm->nrQMatoms);
snew(MMgrad, mm->nrMMatoms);
write_gaussian_input(step, fr, qm, mm);
do_gaussian(step, exe);
QMener = read_gaussian_output(QMgrad, MMgrad, step, qm, mm);
/* put the QMMM forces in the force array and to the fshift
*/
for (i = 0; i < qm->nrQMatoms; i++)
{
for (j = 0; j < DIM; j++)
{
f[i][j] = HARTREE_BOHR2MD*QMgrad[i][j];
fshift[i][j] = HARTREE_BOHR2MD*QMgrad[i][j];
}
}
for (i = 0; i < mm->nrMMatoms; i++)
{
for (j = 0; j < DIM; j++)
{
f[i+qm->nrQMatoms][j] = HARTREE_BOHR2MD*MMgrad[i][j];
fshift[i+qm->nrQMatoms][j] = HARTREE_BOHR2MD*MMgrad[i][j];
}
}
QMener = QMener*HARTREE2KJ*AVOGADRO;
step++;
free(exe);
return(QMener);
} /* call_gaussian */
real call_gaussian_SH(t_commrec *cr, t_forcerec *fr, t_QMrec *qm, t_MMrec *mm,
rvec f[], rvec fshift[])
{
/* a gaussian call routine intended for doing diabatic surface
* "sliding". See the manual for the theoretical background of this
* TSH method.
*/
static int
step=0;
int
state,i,j;
real
QMener=0.0;
static gmx_bool
swapped=FALSE; /* handle for identifying the current PES */
gmx_bool
swap=FALSE; /* the actual swap */
rvec
*QMgrad,*MMgrad;
char
*buf;
char
*exe;
snew(exe,30);
sprintf(exe,"%s/%s",qm->gauss_dir,qm->gauss_exe);
/* hack to do ground state simulations */
if(!step){
snew(buf,20);
buf = getenv("STATE");
if (buf)
sscanf(buf,"%d",&state);
else
state=2;
if(state==1)
swapped=TRUE;
}
/* end of hack */
/* copy the QMMMrec pointer */
snew(QMgrad,qm->nrQMatoms);
snew(MMgrad,mm->nrMMatoms);
/* at step 0 there should be no SA */
/* if(!step)
* qr->bSA=FALSE;*/
/* temporray set to step + 1, since there is a chk start */
write_gaussian_SH_input(step,swapped,fr,qm,mm);
do_gaussian(step,exe);
QMener = read_gaussian_SH_output(QMgrad,MMgrad,step,swapped,qm,mm);
/* check for a surface hop. Only possible if we were already state
* averaging.
*/
if(qm->SAstep>0){
if(!swapped){
swap = (step && hop(step,qm));
swapped = swap;
}
else { /* already on the other surface, so check if we go back */
swap = (step && hop(step,qm));
swapped =!swap; /* so swapped shoud be false again */
}
if (swap){/* change surface, so do another call */
write_gaussian_SH_input(step,swapped,fr,qm,mm);
do_gaussian(step,exe);
QMener = read_gaussian_SH_output(QMgrad,MMgrad,step,swapped,qm,mm);
}
}
/* add the QMMM forces to the gmx force array and fshift
*/
for(i=0;i<qm->nrQMatoms;i++){
for(j=0;j<DIM;j++){
f[i][j] = HARTREE_BOHR2MD*QMgrad[i][j];
fshift[i][j] = HARTREE_BOHR2MD*QMgrad[i][j];
}
}
for(i=0;i<mm->nrMMatoms;i++){
for(j=0;j<DIM;j++){
f[i+qm->nrQMatoms][j] = HARTREE_BOHR2MD*MMgrad[i][j];
fshift[i+qm->nrQMatoms][j] = HARTREE_BOHR2MD*MMgrad[i][j];
}
}
QMener = QMener*HARTREE2KJ*AVOGADRO;
fprintf(stderr,"step %5d, SA = %5d, swap = %5d\n",
step,(qm->SAstep>0),swapped);
step++;
free(exe);
return(QMener);
} /* call_gaussian_SH */
