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qp2/src/ao_tc_eff_map
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Abdallah Ammar 92a4e33f8a clean fork with + TC stuffs
2023-01-16 23:36:05 +01:00
..
compute_ints_eff_pot.irp.f new jast added in QP 2022-10-21 23:27:51 +02:00
fit_j.irp.f clean fork with + TC stuffs 2023-01-16 23:36:05 +01:00
integrals_eff_pot_in_map_slave.irp.f added many files and did a lot of documentation for bi-ortho scf 2022-10-05 00:05:22 +02:00
map_integrals_eff_pot.irp.f merged with dev-tc 2022-10-11 11:03:10 +02:00
NEED it works 2022-10-24 17:59:28 +02:00
one_e_1bgauss_grad2.irp.f merged with dev-tc 2022-10-11 11:03:10 +02:00
one_e_1bgauss_lap.irp.f merged with dev-tc 2022-10-11 11:03:10 +02:00
one_e_1bgauss_nonherm.irp.f merged with dev-tc 2022-10-11 11:03:10 +02:00
potential.irp.f clean fork with + TC stuffs 2023-01-16 23:36:05 +01:00
providers_ao_eff_pot.irp.f added many files and did a lot of documentation for bi-ortho scf 2022-10-05 00:05:22 +02:00
README.rst added many files and did a lot of documentation for bi-ortho scf 2022-10-05 00:05:22 +02:00
two_e_1bgauss_j1.irp.f merged with dev-tc 2022-10-11 11:03:10 +02:00
two_e_1bgauss_j2.irp.f merged with dev-tc 2022-10-11 11:03:10 +02:00
two_e_ints_gauss.irp.f new jast added in QP 2022-10-21 23:27:51 +02:00
useful_sub.irp.f merged with dev-tc 2022-10-11 11:03:10 +02:00

README.rst 

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.