FINT int1e_spspsp_spinor(double complex *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 2, 0, 0, 3, 4, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_spspsp; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_si_1e, 0); } // int1e_spspsp_spinor
FINT int1e_spnuc_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, 4, 0, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_spnuc; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); } // int1e_spnuc_sph
FINT cint1e_ipovlp_cart(double *opij, const FINT *shls, const FINT *atm, const FINT natm, const FINT *bas, const FINT nbas, const double *env) { FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_cint1e_ipovlp_cart; return CINT1e_drv(opij, &envs, 1, &c2s_cart_1e); }
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); }
FINT int1e_r2_origi_cart(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {2, 0, 0, 0, 2, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r2_origi; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } // int1e_r2_origi_cart