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34 lines
1.0 KiB
Fortran
34 lines
1.0 KiB
Fortran
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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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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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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else if (h0_type == "Variance") then
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pt2_E0_denominator(1:N_states) = psi_energy(1:N_states) !1.d0-nuclear_repulsion
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else if (h0_type == "SOP") then
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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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call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator')
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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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