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@ -1,3 +1,13 @@
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BEGIN_PROVIDER [ character*(3), sigma_vector_algorithm ]
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implicit none
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BEGIN_DOC
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! If 'det', use <Psi_det|H|Psi_det> in Davidson
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!
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! If 'cfg', use <Psi_csf|H|Psi_csf> in Davidson
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END_DOC
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sigma_vector_algorithm = 'det'
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, CI_energy, (N_states_diag) ]
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BEGIN_PROVIDER [ double precision, CI_energy, (N_states_diag) ]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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@ -61,9 +71,18 @@ END_PROVIDER
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if (diag_algorithm == "Davidson") then
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if (diag_algorithm == "Davidson") then
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if (do_csf) then
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if (do_csf) then
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if (sigma_vector_algorithm == 'det') then
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call davidson_diag_H_csf(psi_det,CI_eigenvectors, &
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call davidson_diag_H_csf(psi_det,CI_eigenvectors, &
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size(CI_eigenvectors,1),CI_electronic_energy, &
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size(CI_eigenvectors,1),CI_electronic_energy, &
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N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
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N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
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! else if (sigma_vector_algorithm == 'cfg') then
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! call davidson_diag_H_csf(psi_det,CI_eigenvectors, &
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! size(CI_eigenvectors,1),CI_electronic_energy, &
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! N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
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! else
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! print *, irp_here
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! stop 'bug'
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endif
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else
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else
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call davidson_diag_HS2(psi_det,CI_eigenvectors, CI_s2, &
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call davidson_diag_HS2(psi_det,CI_eigenvectors, CI_s2, &
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size(CI_eigenvectors,1),CI_electronic_energy, &
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size(CI_eigenvectors,1),CI_electronic_energy, &
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