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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-14 07:33:31 +01:00
qp2/src/non_h_ints_mu
2023-07-02 21:49:25 +02:00
..
debug_fit.irp.f added keywords for r1 grid 2023-07-02 21:49:25 +02:00
debug_integ_jmu_modif.irp.f added keywords for r1 grid 2023-07-02 21:49:25 +02:00
grad_squared_manu.irp.f Improve I/O on TC integrals 2023-03-17 19:23:07 +01:00
grad_squared.irp.f few modifs 2023-06-01 19:59:25 +02:00
grad_tc_int.irp.f v0 tc integ numericall with DGEMM 2023-04-21 20:50:00 +02:00
j12_nucl_utils.irp.f DUMP for TCHint added 2023-06-28 18:57:41 +02:00
jast_deriv.irp.f DUMP for TCHint added 2023-06-28 18:57:41 +02:00
NEED non_h_ints compiles 2023-02-06 19:00:35 +01:00
new_grad_tc_manu.irp.f v0 tc integ numericall with DGEMM 2023-04-21 20:50:00 +02:00
new_grad_tc.irp.f added keywords for r1 grid 2023-07-02 21:49:25 +02:00
numerical_integ.irp.f v0 tc integ numericall with DGEMM 2023-04-21 20:50:00 +02:00
plot_mu_of_r.irp.f added plot_mu_of_r.irp.f 2023-05-25 12:57:58 +02:00
README.rst non_h_ints compiles 2023-02-06 19:00:35 +01:00
tc_integ.irp.f clean in PROVIDERS 2023-07-02 15:29:21 +02:00
test_non_h_ints.irp.f added keywords for r1 grid 2023-07-02 21:49:25 +02:00
total_tc_int.irp.f BI-AO --> BI-MO with DGEMM 2023-06-22 22:04:57 +02:00

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