mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-13 17:03:39 +01:00
|
|
||
|---|---|---|
| .. | ||
| debug_fit.irp.f | ||
| debug_integ_jmu_modif.irp.f | ||
| grad_squared_manu.irp.f | ||
| grad_squared.irp.f | ||
| grad_tc_int.irp.f | ||
| j12_nucl_utils.irp.f | ||
| jast_deriv_utils_vect.irp.f | ||
| jast_deriv_utils.irp.f | ||
| jast_deriv.irp.f | ||
| NEED | ||
| new_grad_tc_manu.irp.f | ||
| new_grad_tc.irp.f | ||
| numerical_integ.irp.f | ||
| plot_mu_of_r.irp.f | ||
| qmckl.irp.f | ||
| README.rst | ||
| tc_integ_an.irp.f | ||
| tc_integ_num.irp.f | ||
| test_non_h_ints.irp.f | ||
| total_tc_int.irp.f | ||
============= 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.