C++ (Cpp) CINT1e_rinv_drv Beispiele

Beispiel #1

Datei: auto_hess.c Projekt: BalticPinguin/libcint

FINT cint1e_iprinvip_sph(double *opij, const FINT *shls,
const FINT *atm, const FINT natm,
const FINT *bas, const FINT nbas, const double *env) {
FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 9};
CINTEnvVars envs;
CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
envs.f_gout = &CINTgout1e_cint1e_iprinvip_sph;
return CINT1e_rinv_drv(opij, &envs, 1, &c2s_sph_1e); }

Beispiel #2

Datei: grad3.c Projekt: recoli/libcint

FINT cint1e_rinv_cart(double *opij, const FINT *shls,
const FINT *atm, const FINT natm,
const FINT *bas, const FINT nbas, const double *env) {
FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1};
CINTEnvVars envs;
CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
envs.f_gout = &CINTgout1e_cint1e_rinv_cart;
return CINT1e_rinv_drv(opij, &envs, 1, &c2s_cart_1e); }