BEGIN_PROVIDER [ logical, initialize_pt2_E0_denominator ] implicit none BEGIN_DOC ! If true, initialize pt2_E0_denominator END_DOC initialize_pt2_E0_denominator = .True. END_PROVIDER BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ] implicit none BEGIN_DOC ! E0 in the denominator of the PT2 END_DOC integer :: i,j if (initialize_pt2_E0_denominator) then if (h0_type == "EN") then pt2_E0_denominator(1:N_states) = psi_energy(1:N_states) else if (h0_type == "HF") then do i=1,N_states j = maxloc(abs(psi_coef(:,i)),1) pt2_E0_denominator(i) = psi_det_hii(j) enddo else if (h0_type == "Barycentric") then pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states) else if (h0_type == "CFG") then pt2_E0_denominator(1:N_states) = psi_energy(1:N_states) else print *, h0_type, ' not implemented' stop endif do i=1,N_states call write_double(6,pt2_E0_denominator(i)+nuclear_repulsion, 'PT2 Energy denominator') enddo else pt2_E0_denominator = -huge(1.d0) endif END_PROVIDER