C++ (Cpp) CINT2e_spheric_drv 예제들

예제 #1

파일: dkb.c 프로젝트: sunqm/libcint

FINT int2e_vsp1vsp2_sph(double *out, FINT *dims, FINT *shls,
FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) {
FINT ng[] = {0, 1, 0, 1, 2, 4, 4, 1};
CINTEnvVars envs;
CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
envs.f_gout = &CINTgout2e_int2e_vsp1vsp2;
return CINT2e_spheric_drv(out, dims, &envs, opt, cache);
} // int2e_vsp1vsp2_sph

예제 #2

파일: cint2e_f12.c 프로젝트: sunqm/libcint

FINT int2e_stg_ip1_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, 0, 1, 1, 1, 3};
        CINTEnvVars envs;
        CINTinit_int2e_stg_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
        envs.f_gout = &CINTgout2e_int2e_ip1;
        return CINT2e_spheric_drv(out, dims, &envs, opt, cache);
}

예제 #3

파일: auto_hess.c 프로젝트: BalticPinguin/libcint

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);
}