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.. | ||
deb_aos.irp.f | ||
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_1e_utils.irp.f | ||
jast_1e.irp.f | ||
jast_2e_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 | ||
numerical_integ.irp.f | ||
plot_mu_of_r.irp.f | ||
qmckl.irp.f | ||
README.rst | ||
tc_integ_num.irp.f | ||
tc_integ.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.