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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-12 08:23:39 +01:00
qp2/plugins/local/non_h_ints_mu
2024-02-04 19:56:23 +01:00
..
deb_aos.irp.f AOs deb 2024-01-18 12:10:49 +01:00
debug_fit.irp.f Charge_Harmonizer_AO: OK 2024-01-23 13:25:16 +01:00
debug_integ_jmu_modif.irp.f homogenisation avec qmch=chem 2024-01-16 19:07:20 +01:00
grad_squared_manu.irp.f homogenisation avec qmch=chem 2024-01-16 19:07:20 +01:00
grad_squared.irp.f new keywords for Jastrow 2024-01-15 12:02:38 +01:00
grad_tc_int.irp.f Moved many modules in plugins/local for quicker installation 2023-11-07 10:27:34 +01:00
j12_nucl_utils.irp.f fit of j1e in AO basis looks very different 2024-01-17 01:59:15 +01:00
jast_1e_utils.irp.f added 1e-term to Mu_Nu 2024-02-04 19:56:23 +01:00
jast_1e.irp.f added Mu_Nu Jastrow 2024-02-04 13:22:26 +01:00
jast_2e_utils.irp.f added Mu_Nu Jastrow 2024-02-04 13:22:26 +01:00
jast_deriv_utils_vect.irp.f added 1e-term to Mu_Nu 2024-02-04 19:56:23 +01:00
jast_deriv_utils.irp.f homogenisation avec qmch=chem 2024-01-16 19:07:20 +01:00
jast_deriv.irp.f homogenisation avec qmch=chem 2024-01-16 19:07:20 +01:00
NEED hamiltonian -> jastrow 2024-01-15 19:02:05 +01:00
new_grad_tc_manu.irp.f homogenisation avec qmch=chem 2024-01-16 19:07:20 +01:00
numerical_integ.irp.f new keywords for Jastrow 2024-01-15 12:02:38 +01:00
plot_mu_of_r.irp.f Moved many modules in plugins/local for quicker installation 2023-11-07 10:27:34 +01:00
print_j1ecoef_info.irp.f optim in 1e-Jastrow 2024-01-25 22:12:26 +01:00
qmckl.irp.f Moved many modules in plugins/local for quicker installation 2023-11-07 10:27:34 +01:00
README.rst Moved many modules in plugins/local for quicker installation 2023-11-07 10:27:34 +01:00
tc_integ_num.irp.f added 1e-term to Mu_Nu 2024-02-04 19:56:23 +01:00
tc_integ.irp.f fixed bug for env_type = None 2024-01-17 19:23:24 +01:00
test_non_h_ints.irp.f added Mu_Nu Jastrow 2024-02-04 13:22:26 +01:00
total_tc_int.irp.f added Mu_Nu Jastrow 2024-02-04 13:22:26 +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.