diff --git a/src/davidson/diagonalize_ci.irp.f b/src/davidson/diagonalize_ci.irp.f index 6930cc07..78478c57 100644 --- a/src/davidson/diagonalize_ci.irp.f +++ b/src/davidson/diagonalize_ci.irp.f @@ -5,7 +5,8 @@ BEGIN_PROVIDER [ character*(3), sigma_vector_algorithm ] ! ! If 'cfg', use in Davidson END_DOC - sigma_vector_algorithm = 'det' + !sigma_vector_algorithm = 'det' + sigma_vector_algorithm = 'cfg' END_PROVIDER BEGIN_PROVIDER [ double precision, CI_energy, (N_states_diag) ] @@ -75,13 +76,13 @@ END_PROVIDER call davidson_diag_H_csf(psi_det,CI_eigenvectors, & size(CI_eigenvectors,1),CI_electronic_energy, & N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged) -! else if (sigma_vector_algorithm == 'cfg') then -! call davidson_diag_H_csf(psi_det,CI_eigenvectors, & -! size(CI_eigenvectors,1),CI_electronic_energy, & -! N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged) -! else -! print *, irp_here -! stop 'bug' + else if (sigma_vector_algorithm == 'cfg') then + call davidson_diag_H_cfg(psi_det,CI_eigenvectors, & + size(CI_eigenvectors,1),CI_electronic_energy, & + N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged) + else + print *, irp_here + stop 'bug' endif else call davidson_diag_HS2(psi_det,CI_eigenvectors, CI_s2, &