PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-12 06:13:51 +02:00
Code Releases Activity
b913277daa
QuantumPackage/src/ao_tc_eff_map
History
AbdAmmar 6513358da3 merged with dev-tc
2022-10-11 11:03:10 +02:00
..
compute_ints_eff_pot.irp.f merged with dev-tc 2022-10-11 11:03:10 +02:00
EZFIO.cfg merged with dev-tc 2022-10-11 11:03:10 +02:00
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
j1b_pen.irp.f merged with dev-tc 2022-10-11 11:03:10 +02:00
map_integrals_eff_pot.irp.f merged with dev-tc 2022-10-11 11:03:10 +02:00
NEED added many files and did a lot of documentation for bi-ortho scf 2022-10-05 00:05:22 +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 added many files and did a lot of documentation for bi-ortho scf 2022-10-05 00:05:22 +02:00
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 added many files and did a lot of documentation for bi-ortho scf 2022-10-05 00:05:22 +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.