mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-15 10:33:50 +01:00
| .. | ||
| compute_ints_eff_pot.irp.f | ||
| integrals_eff_pot_in_map_slave.irp.f | ||
| map_integrals_eff_pot.irp.f | ||
| NEED | ||
| one_e_1bgauss_grad2.irp.f | ||
| one_e_1bgauss_lap.irp.f | ||
| one_e_1bgauss_nonherm.irp.f | ||
| providers_ao_eff_pot.irp.f | ||
| README.rst | ||
| two_e_1bgauss_j1.irp.f | ||
| two_e_1bgauss_j2.irp.f | ||
| two_e_ints_gauss.irp.f | ||
| useful_sub.irp.f | ||
ao_tc_eff_map ============= This is a module to obtain the integrals on the AO basis of the SCALAR HERMITIAN effective potential defined in Eq. 32 of JCP 154, 084119 (2021) It also contains the modification by a one-body Jastrow factor. The main routine/providers are +) ao_tc_sym_two_e_pot_map : map of the SCALAR PART of total effective two-electron on the AO basis in PHYSICIST notations. It might contain the two-electron term coming from the one-e correlation factor. +) get_ao_tc_sym_two_e_pot(i,j,k,l,ao_tc_sym_two_e_pot_map) : routine to get the integrals from ao_tc_sym_two_e_pot_map. +) ao_tc_sym_two_e_pot(i,j,k,l) : FUNCTION that returns the scalar part of TC-potential EXCLUDING the erf(mu r12)/r12. See two_e_ints_gauss.irp.f for more details.