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qp2/src/non_h_ints_mu
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AbdAmmar fccf2fe438 new jast added in QP
2022-10-21 23:27:51 +02:00
..
debug_fit.irp.f new jast added in QP 2022-10-21 23:27:51 +02:00
debug_integ_jmu_modif.irp.f new jast added in QP 2022-10-21 23:27:51 +02:00
grad_squared.irp.f new jast added in QP 2022-10-21 23:27:51 +02:00
grad_tc_int.irp.f new jast added in QP 2022-10-21 23:27:51 +02:00
j12_nucl_utils.irp.f new jast added in QP 2022-10-21 23:27:51 +02:00
NEED added many files and did a lot of documentation for bi-ortho scf 2022-10-05 00:05:22 +02:00
new_grad_tc.irp.f new jast added in QP 2022-10-21 23:27:51 +02:00
numerical_integ.irp.f new jast added in QP 2022-10-21 23:27:51 +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
test_non_h_ints.irp.f beginning to work on new jastrow 2022-10-10 18:20:33 +02:00
total_tc_int.irp.f new jast added in QP 2022-10-21 23:27:51 +02:00

README.rst 

=============
non_h_ints_mu
=============

Computes the non hermitian potential of the mu-TC Hamiltonian on the AO and BI-ORTHO MO basis.
The operator is defined in Eq. 33 of JCP 154, 084119 (2021)

The two providers are :
+) ao_non_hermit_term_chemist which returns the non hermitian part of the two-electron TC Hamiltonian on the MO basis. 
+) mo_non_hermit_term_chemist which returns the non hermitian part of the two-electron TC Hamiltonian on the BI-ORTHO MO basis.