void RInr_fill2c2e_sph(double *eri, int auxstart, int auxcount,
int *atm, int natm, int *bas, int nbas, double *env)
{
const int nbasnaux = auxstart + auxcount;
int *ao_loc = malloc(sizeof(int)*(nbasnaux+1));
CINTshells_spheric_offset(ao_loc, bas, nbasnaux);
ao_loc[nbasnaux] = ao_loc[nbasnaux-1] + CINTcgto_spheric(nbasnaux-1, bas);
const int naoaux = ao_loc[nbasnaux] - ao_loc[auxstart];
double *buf;
int ish, jsh, di, dj;
int i, j, i0, j0;
int shls[2];
CINTOpt *cintopt = NULL;
cint2c2e_sph_optimizer(&cintopt, atm, natm, bas, nbas, env);
#pragma omp parallel default(none) \
shared(eri, auxstart, auxcount, atm, natm, bas, nbas, env, \
ao_loc, cintopt) \
private(ish, jsh, di, dj, i, j, i0, j0, shls, buf)
#pragma omp for nowait schedule(dynamic)
for (ish = auxstart; ish < nbasnaux; ish++) {
for (jsh = auxstart; jsh <= ish; jsh++) {
di = ao_loc[ish+1] - ao_loc[ish];
dj = ao_loc[jsh+1] - ao_loc[jsh];
shls[0] = ish;
shls[1] = jsh;
buf = (double *)malloc(sizeof(double) * di * dj);
if (cint2c2e_sph(buf, shls, atm, natm, bas, nbas, env,
cintopt)) {
for (i0 = ao_loc[ish]-ao_loc[auxstart], i = 0; i < di; i++, i0++) {
for (j0 = ao_loc[jsh]-ao_loc[auxstart], j = 0; j < dj; j++, j0++) {
eri[i0*naoaux+j0] = buf[j*di+i];
} }
} else {
for (i0 = ao_loc[ish]-ao_loc[auxstart];
i0 < ao_loc[ish+1]-ao_loc[auxstart]; i0++) {
for (j0 = ao_loc[jsh]-ao_loc[auxstart];
j0 < ao_loc[jsh+1]-ao_loc[auxstart]; j0++) {
eri[i0*naoaux+j0] = 0;
} }
}
free(buf);
} }
for (i = 0; i < naoaux; i++) {
for (j = 0; j < i; j++) {
eri[j*naoaux+i] = eri[i*naoaux+j];
}
}
free(ao_loc);
CINTdel_optimizer(&cintopt);
}
void cint2c2e_cart_optimizer(CINTOpt **opt, const FINT *atm, const FINT natm,
const FINT *bas, const FINT nbas, const double *env)
{
cint2c2e_sph_optimizer(opt, atm, natm, bas, nbas, env);
}
