9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-15 12:11:36 +02:00
qp2/src/ao_tc_eff_map
2023-02-06 19:00:35 +01:00
..
compute_ints_eff_pot.irp.f non_h_ints compiles 2023-02-06 19:00:35 +01:00
fit_j.irp.f non_h_ints compiles 2023-02-06 19:00:35 +01:00
integrals_eff_pot_in_map_slave.irp.f non_h_ints compiles 2023-02-06 19:00:35 +01:00
map_integrals_eff_pot.irp.f non_h_ints compiles 2023-02-06 19:00:35 +01:00
NEED non_h_ints compiles 2023-02-06 19:00:35 +01:00
one_e_1bgauss_grad2.irp.f non_h_ints compiles 2023-02-06 19:00:35 +01:00
one_e_1bgauss_lap.irp.f non_h_ints compiles 2023-02-06 19:00:35 +01:00
one_e_1bgauss_nonherm.irp.f non_h_ints compiles 2023-02-06 19:00:35 +01:00
potential.irp.f non_h_ints compiles 2023-02-06 19:00:35 +01:00
providers_ao_eff_pot.irp.f non_h_ints compiles 2023-02-06 19:00:35 +01:00
README.rst non_h_ints compiles 2023-02-06 19:00:35 +01:00
two_e_1bgauss_j1.irp.f non_h_ints compiles 2023-02-06 19:00:35 +01:00
two_e_1bgauss_j2.irp.f non_h_ints compiles 2023-02-06 19:00:35 +01:00
two_e_ints_gauss.irp.f non_h_ints compiles 2023-02-06 19:00:35 +01:00
useful_sub.irp.f non_h_ints compiles 2023-02-06 19:00:35 +01:00

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.