/* vm[nocc,ngrids] = ao[i,ngrids] * dm[i,nocc] */
void VXCdot_ao_dm(double *vm, double *ao, double *dm,
int nao, int nocc, int ngrids, int nbas,
unsigned char *non0table, int *shls_slice, int *ao_loc)
{
const int nblk = (ngrids+BLKSIZE-1) / BLKSIZE;
#pragma omp parallel
{
int ip, ib;
#pragma omp for nowait schedule(static)
for (ib = 0; ib < nblk; ib++) {
ip = ib * BLKSIZE;
dot_ao_dm(vm+ip, ao+ip, dm,
nao, nocc, ngrids, MIN(ngrids-ip, BLKSIZE),
non0table+ib*nbas, shls_slice, ao_loc);
}
}
}
/* vm[ngrids,nocc] = ao[ngrids,i] * dm[i,nocc] */
void VXCdot_ao_dm(double *vm, double *ao, double *dm,
int nao, int nocc, int ngrids, int blksize, char *non0table,
int *atm, int natm, int *bas, int nbas, double *env)
{
const int nblk = (ngrids+blksize-1) / blksize;
int ip, ib;
#pragma omp parallel default(none) \
shared(vm, ao, dm, nao, nocc, ngrids, blksize, non0table, \
atm, natm, bas, nbas, env) \
private(ip, ib)
#pragma omp for nowait schedule(static)
for (ib = 0; ib < nblk; ib++) {
ip = ib * blksize;
dot_ao_dm(vm+ip*nocc, ao+ip*nao, dm,
nao, nocc, MIN(ngrids-ip, blksize),
non0table+ib*nbas,
atm, natm, bas, nbas, env);
}
}
