Esempi in C++ (Cpp) per CINT2e_cart_drv

Esempio n. 1

File: dkb.c Progetto: sunqm/libcint

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

Esempio n. 2

File: grad3.c Progetto: recoli/libcint

FINT cint2e_ip1_cart(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, 0, 0, 1, 1, 1, 3};
CINTEnvVars envs;
CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
envs.f_gout = &CINTgout2e_cint2e_ip1_cart;
envs.common_factor *= 1;
return CINT2e_cart_drv(opijkl, &envs, opt);
}