2019-01-25 11:39:31 +01:00
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BEGIN_PROVIDER [ logical, initialize_pt2_E0_denominator ]
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implicit none
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BEGIN_DOC
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! If true, initialize pt2_E0_denominator
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END_DOC
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initialize_pt2_E0_denominator = .True.
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
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implicit none
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BEGIN_DOC
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! E0 in the denominator of the PT2
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END_DOC
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2019-01-31 11:20:17 +01:00
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integer :: i,j
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2019-01-25 11:39:31 +01:00
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if (initialize_pt2_E0_denominator) then
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if (h0_type == "EN") then
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pt2_E0_denominator(1:N_states) = psi_energy(1:N_states)
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2019-01-31 11:20:17 +01:00
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else if (h0_type == "HF") then
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do i=1,N_states
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j = maxloc(abs(psi_coef(:,i)),1)
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pt2_E0_denominator(i) = psi_det_hii(j)
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enddo
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2019-01-25 11:39:31 +01:00
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else if (h0_type == "Barycentric") then
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pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
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2020-12-08 18:44:53 +01:00
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else if (h0_type == "CFG") then
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2019-01-25 11:39:31 +01:00
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pt2_E0_denominator(1:N_states) = psi_energy(1:N_states)
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else
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print *, h0_type, ' not implemented'
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stop
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endif
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2019-01-31 11:20:17 +01:00
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do i=1,N_states
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call write_double(6,pt2_E0_denominator(i)+nuclear_repulsion, 'PT2 Energy denominator')
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enddo
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2019-01-25 11:39:31 +01:00
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else
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pt2_E0_denominator = -huge(1.d0)
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endif
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END_PROVIDER
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2020-08-31 23:04:34 +02:00
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BEGIN_PROVIDER [ double precision, pt2_overlap, (N_states, N_states) ]
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implicit none
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BEGIN_DOC
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! Overlap between the perturbed wave functions
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END_DOC
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pt2_overlap(1:N_states,1:N_states) = 0.d0
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END_PROVIDER
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