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| .. | ||
| debug_fit.irp.f | ||
| debug_integ_jmu_modif.irp.f | ||
| grad_squared.irp.f | ||
| grad_tc_int.irp.f | ||
| j12_nucl_utils.irp.f | ||
| NEED | ||
| new_grad_tc.irp.f | ||
| numerical_integ.irp.f | ||
| README.rst | ||
| 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. !\sum_mm = 1,3 \sum_R phi_i(R) \phi_k(R) grad_1_u_ij_mu(j,l,R,mm) grad_1_u_ij_mu(m,n,R,mm) !\sum_mm+= 1,3 \sum_R phi_j(R) \phi_l(R) grad_1_u_ij_mu(i,k,R,mm) grad_1_u_ij_mu(m,n,R,mm) !\sum_mm+= 1,3 \sum_R phi_m(R) \phi_n(R) grad_1_u_ij_mu(i,k,R,mm) grad_1_u_ij_mu(j,l,R,mm)