FINT int2e_vsp1spsp2_cart(double *out, FINT *dims, FINT *shls,
FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) {
FINT ng[] = {0, 1, 1, 1, 3, 4, 4, 1};
CINTEnvVars envs;
CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
envs.f_gout = &CINTgout2e_int2e_vsp1spsp2;
return CINT2e_cart_drv(out, dims, &envs, opt, cache);
} // int2e_vsp1spsp2_cart
FINT int2e_spv1spsp2_spinor(double complex *out, FINT *dims, FINT *shls,
FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) {
FINT ng[] = {1, 0, 1, 1, 3, 4, 4, 1};
CINTEnvVars envs;
CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
envs.f_gout = &CINTgout2e_int2e_spv1spsp2;
return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_si_2e2);
} // int2e_spv1spsp2_spinor
FINT int2e_spv1vsp2_sph(double *out, FINT *dims, FINT *shls,
FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) {
FINT ng[] = {1, 0, 0, 1, 2, 4, 4, 1};
CINTEnvVars envs;
CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
envs.f_gout = &CINTgout2e_int2e_spv1vsp2;
return CINT2e_spheric_drv(out, dims, &envs, opt, cache);
} // int2e_spv1vsp2_sph
FINT cint2e_ip1ip2_sph(double *opijkl, const FINT *shls,
const FINT *atm, const FINT natm,
const FINT *bas, const FINT nbas, const double *env, CINTOpt *opt) {
FINT ng[] = {1, 0, 1, 0, 2, 1, 1, 9};
CINTEnvVars envs;
CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
envs.f_gout = &CINTgout2e_cint2e_ip1ip2_sph;
envs.common_factor *= 1;
return CINT2e_spheric_drv(opijkl, &envs, opt);
}
/* len(ng) = 8. The first 4 items are the increment adding to envs.li_ceil
* ... envs.ll_ceil for shell i, j, k, l */
void
CINTOpt_set_index_xyz(CINTOpt *opt, FINT *ng,
const FINT *atm, const FINT natm,
const FINT *bas, const FINT nbas, const double *env)
{
FINT i, j, k, l, ptr;
FINT n = ANG_MAX*ANG_MAX*ANG_MAX*ANG_MAX;
opt->index_xyz_array = (FINT **)malloc(sizeof(FINT *) * n);
for (i = 0; i < n; i++) {
opt->index_xyz_array[i] = NULL;
}
FINT max_l = 0;
for (i = 0; i < nbas; i++) {
max_l = MAX(max_l, bas(ANG_OF,i));
}
FINT fakenbas = max_l+1;
FINT fakebas[BAS_SLOTS*fakenbas];
memset(fakebas, 0, sizeof(FINT)*BAS_SLOTS*fakenbas);
// fakebas only initializes ANG_OF, since the others does not
// affect index_xyz
for (i = 0; i <= max_l; i++) {
fakebas[BAS_SLOTS*i+ANG_OF] = i;
}
CINTEnvVars envs;
FINT shls[4];
for (i = 0; i <= max_l; i++) {
for (j = 0; j <= max_l; j++) {
for (k = 0; k <= max_l; k++) {
for (l = 0; l <= max_l; l++) {
shls[0] = i; shls[1] = j; shls[2] = k; shls[3] = l;
CINTinit_int2e_EnvVars(&envs, ng, shls,
atm, natm, fakebas, fakenbas, env);
ptr = i*ANG_MAX*ANG_MAX*ANG_MAX
+ j*ANG_MAX*ANG_MAX
+ k*ANG_MAX
+ l;
opt->index_xyz_array[ptr] =
(FINT *)malloc(sizeof(FINT)*envs.nf*3);
CINTg2e_index_xyz(opt->index_xyz_array[ptr], &envs);
} } } }
}
