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qp2/src/non_h_ints_mu
eginer a284f6f9d8
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continuous-integration/drone/push Build is failing
removed STUPID DAMN BUG in ordering of psi_selectors for TC
2023-03-14 23:49:38 +01:00
..
debug_fit.irp.f non_h_ints compiles 2023-02-06 19:00:35 +01:00
debug_integ_jmu_modif.irp.f non_h_ints compiles 2023-02-06 19:00:35 +01:00
grad_squared_manu.irp.f non_h_ints_mu: combined 2023-03-04 02:19:15 +01:00
grad_squared.irp.f non_h_ints_mu: combined 2023-03-04 02:19:15 +01:00
grad_tc_int.irp.f non_h_ints compiles 2023-02-06 19:00:35 +01:00
j12_nucl_utils.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
new_grad_tc_manu.irp.f non_h_ints_mu: combined 2023-03-04 02:19:15 +01:00
new_grad_tc.irp.f non_h_ints_mu: combined 2023-03-04 02:19:15 +01:00
numerical_integ.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
test_non_h_ints.irp.f non_h_ints compiles 2023-02-06 19:00:35 +01:00
total_tc_int.irp.f removed STUPID DAMN BUG in ordering of psi_selectors for TC 2023-03-14 23:49:38 +01:00

=============
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.