BEGIN_PROVIDER [ logical, initialize_mrcc_E0_denominator ] implicit none BEGIN_DOC ! If true, initialize mrcc_E0_denominator END_DOC initialize_mrcc_E0_denominator = .True. END_PROVIDER BEGIN_PROVIDER [ double precision, mrcc_E0_denominator, (N_states) ] implicit none BEGIN_DOC ! E0 in the denominator of the mrcc END_DOC if (initialize_mrcc_E0_denominator) then mrcc_E0_denominator(1:N_states) = psi_energy(1:N_states) ! mrcc_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion ! mrcc_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states) call write_double(6,mrcc_E0_denominator(1)+nuclear_repulsion, 'mrcc Energy denominator') else mrcc_E0_denominator = -huge(1.d0) endif END_PROVIDER