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qp2/src/cipsi/energy.irp.f

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2019-01-25 11:39:31 +01:00
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
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integer :: i,j
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if (initialize_pt2_E0_denominator) then
if (h0_type == "EN") then
pt2_E0_denominator(1:N_states) = psi_energy(1:N_states)
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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
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else if (h0_type == "Barycentric") then
pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
else if (h0_type == "CFG") then
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pt2_E0_denominator(1:N_states) = psi_energy(1:N_states)
else
print *, h0_type, ' not implemented'
stop
endif
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do i=1,N_states
call write_double(6,pt2_E0_denominator(i)+nuclear_repulsion, 'PT2 Energy denominator')
enddo
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else
pt2_E0_denominator = -huge(1.d0)
endif
END_PROVIDER
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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