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https://github.com/LCPQ/quantum_package
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37 lines
1.1 KiB
Fortran
37 lines
1.1 KiB
Fortran
BEGIN_PROVIDER [ logical, initialize_dress_E0_denominator ]
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implicit none
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BEGIN_DOC
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! If true, initialize dress_E0_denominator
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END_DOC
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initialize_dress_E0_denominator = .True.
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, dress_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 dress
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END_DOC
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integer :: i
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if (initialize_dress_E0_denominator) then
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if (h0_type == "EN") then
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dress_E0_denominator(1:N_states) = psi_energy(1:N_states)
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else if (h0_type == "Barycentric") then
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! dress_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
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dress_E0_denominator(1:N_states) = minval(diagonal_H_matrix_on_psi_det(1:N_det))
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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 u_0_H_u_0(dress_E0_denominator,psi_coef,N_det,psi_det,N_int,N_states,size(psi_coef,1))
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! do i=N_det+1,N_states
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! dress_E0_denominator(i) = 0.d0
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! enddo
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call write_double(6,dress_E0_denominator(1)+nuclear_repulsion, 'dress Energy denominator')
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else
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dress_E0_denominator = -huge(1.d0)
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endif
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END_PROVIDER
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