/*
* The size of eri is ncomp*nkl*nao*nao, note the upper triangular part
* may not be filled
*/
void AO2MOnr_e1fill_drv(int (*intor)(), void (*fill)(), double *eri,
int klsh_start, int klsh_count, int nkl,
int ncomp, CINTOpt *cintopt, CVHFOpt *vhfopt,
int *atm, int natm, int *bas, int nbas, double *env)
{
int *ao_loc = malloc(sizeof(int)*(nbas+1));
CINTshells_spheric_offset(ao_loc, bas, nbas);
ao_loc[nbas] = ao_loc[nbas-1] + CINTcgto_spheric(nbas-1, bas);
int nao = ao_loc[nbas];
struct _AO2MOEnvs envs = {natm, nbas, atm, bas, env, nao,
klsh_start, klsh_count, 0, 0, 0, 0,
ncomp, ao_loc, NULL, cintopt, vhfopt};
int ish;
int (*fprescreen)();
if (vhfopt) {
fprescreen = vhfopt->fprescreen;
} else {
fprescreen = CVHFnoscreen;
}
#pragma omp parallel default(none) \
shared(fill, fprescreen, eri, envs, intor, nkl, nbas) \
private(ish)
#pragma omp for nowait schedule(dynamic)
for (ish = 0; ish < nbas; ish++) {
(*fill)(intor, fprescreen, eri, nkl, ish, &envs);
}
free(ao_loc);
}
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);
}
/*
* ************************************************
* Denoting 2e integrals (ij|kl),
* transform ij for ksh_start <= k shell < ksh_end.
* The transformation C_pi C_qj (pq|k*) coefficients are stored in
* mo_coeff, C_pi and C_qj are offset by i_start and i_count, j_start and j_count
*
* The output eri is an 2D array, ordered as (kl-AO-pair,ij-MO-pair) in
* C-order. Transposing is needed before calling AO2MOnr_e2_drv.
* eri[ncomp,nkl,mo_i,mo_j]
*/
void AO2MOnr_e1_drv(int (*intor)(), void (*fill)(),
void (*ftrans)(), int (*fmmm)(),
double *eri, double *mo_coeff,
int klsh_start, int klsh_count, int nkl,
int i_start, int i_count, int j_start, int j_count,
int ncomp, CINTOpt *cintopt, CVHFOpt *vhfopt,
int *atm, int natm, int *bas, int nbas, double *env)
{
int *ao_loc = malloc(sizeof(int)*(nbas+1));
CINTshells_spheric_offset(ao_loc, bas, nbas);
ao_loc[nbas] = ao_loc[nbas-1] + CINTcgto_spheric(nbas-1, bas);
int nao = ao_loc[nbas];
double *eri_ao = malloc(sizeof(double) * nao*nao*nkl*ncomp);
AO2MOnr_e1fill_drv(intor, fill, eri_ao, klsh_start, klsh_count,
nkl, ncomp, cintopt, vhfopt,
atm, natm, bas, nbas, env);
AO2MOnr_e2_drv(ftrans, fmmm, eri, eri_ao, mo_coeff,
nkl*ncomp, nao, i_start, i_count, j_start, j_count,
ao_loc, nbas);
free(eri_ao);
free(ao_loc);
}
/*
* offset of each shell for real spheric GTOs
*/
void cintshells_spheric_offset_(FINT ao_loc[], const FINT *bas, const FINT *nbas)
{
CINTshells_spheric_offset(ao_loc, bas, *nbas);
}