diff --git a/plugins/Selectors_CASSD/selectors.irp.f b/plugins/Selectors_CASSD/selectors.irp.f index 3c0e2b5f..693f56e4 100644 --- a/plugins/Selectors_CASSD/selectors.irp.f +++ b/plugins/Selectors_CASSD/selectors.irp.f @@ -35,38 +35,6 @@ END_PROVIDER enddo enddo - m=N_det_generators - - do i=1,N_det - do l=1,n_cas_bitmask - good = .True. - do k=1,N_int - good = good .and. ( & - iand(not(cas_bitmask(k,1,l)), psi_det_sorted(k,1,i)) == & - iand(not(cas_bitmask(k,1,l)), HF_bitmask(k,1)) .and. ( & - iand(not(cas_bitmask(k,2,l)), psi_det_sorted(k,2,i)) == & - iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2) )) ) - enddo - if (good) then - exit - endif - enddo - if (.not.good) then - m = m+1 - do k=1,N_int - psi_selectors(k,1,m) = psi_det_sorted(k,1,i) - psi_selectors(k,2,m) = psi_det_sorted(k,2,i) - enddo - psi_selectors_coef(m,:) = psi_coef_sorted(i,:) - endif - enddo - if (N_det /= m) then - print *, 'N_det = ', N_det - print *, 'm = ', m - print *, 'N_det_generators = ', N_det_generators - print *, 'psi_det_size = ', psi_det_size - stop 'N_det /= m' - endif END_PROVIDER BEGIN_PROVIDER [ double precision, psi_selectors_coef_transp, (N_states,psi_selectors_size) ] diff --git a/src/Davidson/diagonalize_CI.irp.f b/src/Davidson/diagonalize_CI.irp.f index 9b98ea91..f01cfb28 100644 --- a/src/Davidson/diagonalize_CI.irp.f +++ b/src/Davidson/diagonalize_CI.irp.f @@ -40,7 +40,7 @@ END_PROVIDER double precision, allocatable :: e_array(:) integer, allocatable :: iorder(:) - PROVIDE threshold_davidson + PROVIDE threshold_davidson nthreads_davidson ! Guess values for the "N_states" states of the CI_eigenvectors do j=1,min(N_states,N_det) do i=1,N_det