Beispiel #1
0
void CINTall_2c2e_gtg_optimizer(CINTOpt **opt, FINT *ng,
                                FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env)
{
        CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env);
        CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env);
        gen_idx(*opt, &CINTinit_int2c2e_gtg_EnvVars, &CINTg1e_index_xyz,
                2, 0, ng, atm, natm, bas, nbas, env);
}
Beispiel #2
0
void cint2c2e_sph_optimizer(CINTOpt **opt, const FINT *atm, const FINT natm,
                          const FINT *bas, const FINT nbas, const double *env)
{
        FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1};
        CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env);
        CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env);
        CINTOpt_set_2cindex_xyz(*opt, ng, atm, natm, bas, nbas, env);
}
Beispiel #3
0
void CINTuse_all_optimizer(CINTOpt **opt, FINT *ng,
                           const FINT *atm, const FINT natm,
                           const FINT *bas, const FINT nbas, const double *env)
{
        CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env);
        CINTOpt_setij(*opt, ng, atm, natm, bas, nbas, env);
        CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env);
        CINTOpt_set_index_xyz(*opt, ng, atm, natm, bas, nbas, env);
}