mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 14:43:50 +01:00
52 lines
1.3 KiB
Fortran
52 lines
1.3 KiB
Fortran
|
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
|
||
|
|
|
||
|
|
pt2_E0_denominator = eigval_right_tc_bi_orth
|
||
|
|
|
||
|
|
! 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
|
||
|
|
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, pt2_overlap, (N_states, N_states) ]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Overlap between the perturbed wave functions
|
||
|
|
END_DOC
|
||
|
|
pt2_overlap(1:N_states,1:N_states) = 0.d0
|
||
|
|
END_PROVIDER
|
||
|
|
|