Esempi in C++ (Cpp) per CINT2c2e_spheric_drv

Esempio n. 1

File: cint2c2e_gtg.c Progetto: sunqm/libcint

FINT int2c2e_gtg_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm,
                  FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache)
{
        FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1};
        CINTEnvVars envs;
        CINTinit_int2c2e_gtg_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
        envs.f_gout = &CINTgout2e;
        return CINT2c2e_spheric_drv(out, dims, &envs, opt, cache);
}

Esempio n. 2

File: cint2c2e_gtg.c Progetto: sunqm/qcint

int int2c2e_gtg_sph(double *out, int *dims, int *shls, int *atm, int natm,
                  int *bas, int nbas, double *env, CINTOpt *opt, double *cache)
{
        int ng[] = {0, 0, 0, 0, 0, 1, 1, 1};
        CINTEnvVars envs;
        CINTinit_int2c2e_gtg_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
        envs.f_gout = &CINTgout2e;
        envs.f_gout_simd1 = &CINTgout2e_simd1;
        return CINT2c2e_spheric_drv(out, dims, &envs, opt, cache);
}

Esempio n. 3

File: cint2c2e.c Progetto: BalticPinguin/libcint

FINT cint2c2e_sph(double *opij, const FINT *shls,
                 const FINT *atm, const FINT natm,
                 const FINT *bas, const FINT nbas, const double *env,
                 const CINTOpt *opt)
{
        FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1};
        CINTEnvVars envs;
        CINTinit_int2c2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env);
        envs.f_gout = &CINTgout2e;
        return CINT2c2e_spheric_drv(opij, &envs, opt);
}