/*
* ************************************************
* 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)(), int (*cgto_in_shell)(), 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));
int ish;
int nao = 0;
for (ish = 0; ish < nbas; ish++) {
ao_loc[ish] = nao;
nao += (*cgto_in_shell)(ish, bas);
}
ao_loc[nbas] = nao;
double *eri_ao = malloc(sizeof(double) * nao*nao*nkl*ncomp);
AO2MOnr_e1fill_drv(intor, cgto_in_shell, 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);
}
/*
* ************************************************
* 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 ncomp,
int *orbs_slice, int *ao_loc,
CINTOpt *cintopt, CVHFOpt *vhfopt,
int *atm, int natm, int *bas, int nbas, double *env)
{
int nao = ao_loc[nbas];
double *eri_ao = malloc(sizeof(double) * nao*nao*nkl*ncomp);
assert(eri_ao);
AO2MOnr_e1fill_drv(intor, fill, eri_ao, klsh_start, klsh_count,
nkl, ncomp, ao_loc, cintopt, vhfopt,
atm, natm, bas, nbas, env);
AO2MOnr_e2_drv(ftrans, fmmm, eri, eri_ao, mo_coeff,
nkl*ncomp, nao, orbs_slice, ao_loc, nbas);
free(eri_ao);
}
/*
* ************************************************
* 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);
}