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qp2/src/cipsi/energy.irp.f

39 lines
1.1 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
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