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Fixed Dsyev failed with CSF
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@ -1,4 +1,5 @@
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subroutine davidson_diag_h_csf(dets_in,u_in,dim_in,energies,sze,sze_csf,N_st,N_st_diag,Nint,dressing_state,converged)
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subroutine davidson_diag_h_csf(dets_in, u_in, dim_in, energies, sze, sze_csf, &
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N_st, N_st_diag, Nint, dressing_state,converged)
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use bitmasks
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implicit none
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BEGIN_DOC
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@ -68,13 +68,21 @@ END_PROVIDER
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do_csf = s2_eig .and. only_expected_s2 .and. csf_based
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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 (sigma_vector_algorithm == 'det') 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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! if (sigma_vector_algorithm == 'det') then
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call davidson_diag_H_csf (psi_det, &
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CI_eigenvectors, &
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size(CI_eigenvectors,1), &
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CI_electronic_energy, &
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N_det, &
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N_csf, &
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min(N_csf,N_states), &
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min(N_csf,N_states_diag), &
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N_int, &
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0, &
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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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@ -82,11 +90,19 @@ END_PROVIDER
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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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! endif
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else
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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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N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
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call davidson_diag_HS2(psi_det, &
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CI_eigenvectors, &
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CI_s2, &
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size(CI_eigenvectors,1), &
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CI_electronic_energy, &
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N_det, &
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min(N_det,N_states), &
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min(N_det,N_states_diag), &
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N_int, &
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0, &
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converged)
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endif
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integer :: N_states_diag_save
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@ -107,9 +123,17 @@ END_PROVIDER
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CI_electronic_energy_tmp(1:N_states_diag_save) = CI_electronic_energy(1:N_states_diag_save)
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CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors(1:N_det,1:N_states_diag_save)
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call davidson_diag_H_csf(psi_det,CI_eigenvectors_tmp, &
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size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp, &
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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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call davidson_diag_H_csf (psi_det, &
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CI_eigenvectors_tmp, &
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size(CI_eigenvectors_tmp,1), &
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CI_electronic_energy_tmp, &
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N_det, &
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N_csf, &
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min(N_csf,N_states), &
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min(N_csf,N_states_diag), &
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N_int, &
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0, &
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converged)
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CI_electronic_energy(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save)
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CI_eigenvectors(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save)
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@ -127,9 +151,17 @@ END_PROVIDER
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CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors(1:N_det,1:N_states_diag_save)
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CI_s2_tmp(1:N_states_diag_save) = CI_s2(1:N_states_diag_save)
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call davidson_diag_HS2(psi_det,CI_eigenvectors_tmp, CI_s2_tmp, &
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size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp, &
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N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
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call davidson_diag_HS2(psi_det, &
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CI_eigenvectors_tmp, &
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CI_s2_tmp, &
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size(CI_eigenvectors_tmp,1), &
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CI_electronic_energy_tmp, &
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N_det, &
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min(N_det,N_states), &
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min(N_det,N_states_diag), &
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N_int, &
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0, &
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converged)
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CI_electronic_energy(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save)
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CI_eigenvectors(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save)
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