diff --git a/plugins/Selectors_full/selectors.irp.f b/plugins/Selectors_full/selectors.irp.f index 62f0aeaa..27036f33 100644 --- a/plugins/Selectors_full/selectors.irp.f +++ b/plugins/Selectors_full/selectors.irp.f @@ -14,7 +14,7 @@ BEGIN_PROVIDER [ integer, N_det_selectors] integer :: i double precision :: norm, norm_max call write_time(output_determinants) - N_det_selectors = N_det + N_det_selectors = N_det_generators if (threshold_generators < 1.d0) then norm = 0.d0 do i=1,N_det @@ -24,7 +24,7 @@ BEGIN_PROVIDER [ integer, N_det_selectors] exit endif enddo - N_det_selectors = max(N_det_selectors,1) + N_det_selectors = max(N_det_selectors,N_det_generators) endif call write_int(output_determinants,N_det_selectors,'Number of selectors') END_PROVIDER diff --git a/src/Integrals_Monoelec/ao_overlap.irp.f b/src/AO_Basis/ao_overlap.irp.f similarity index 91% rename from src/Integrals_Monoelec/ao_overlap.irp.f rename to src/AO_Basis/ao_overlap.irp.f index 0b603303..edf48b25 100644 --- a/src/Integrals_Monoelec/ao_overlap.irp.f +++ b/src/AO_Basis/ao_overlap.irp.f @@ -14,11 +14,10 @@ double precision :: alpha, beta, c double precision :: A_center(3), B_center(3) integer :: power_A(3), power_B(3) - if (read_ao_one_integrals) then - call ezfio_get_ao_basis_integral_overlap(ao_overlap(1:ao_num, 1:ao_num)) - call ezfio_set_ao_basis_integral_overlap(ao_overlap(1:ao_num, 1:ao_num)) - print *, 'AO overlap integrals read from disk' - else +! if (read_ao_one_integrals) then +! call ezfio_get_ao_basis_integral_overlap(ao_overlap(1:ao_num, 1:ao_num)) +! print *, 'AO overlap integrals read from disk' +! else dim1=100 !$OMP PARALLEL DO SCHEDULE(GUIDED) & !$OMP DEFAULT(NONE) & @@ -64,11 +63,11 @@ enddo enddo !$OMP END PARALLEL DO - endif - if (write_ao_one_integrals) then - call ezfio_set_ao_basis_integral_overlap(ao_overlap(1:ao_num, 1:ao_num)) - print *, 'AO overlap integrals written to disk' - endif +! endif +! if (write_ao_one_integrals) then +! call ezfio_set_ao_basis_integral_overlap(ao_overlap(1:ao_num, 1:ao_num)) +! print *, 'AO overlap integrals written to disk' +! endif END_PROVIDER diff --git a/src/Davidson/diagonalization_hs2.irp.f b/src/Davidson/diagonalization_hs2.irp.f index 769f6199..848e83ed 100644 --- a/src/Davidson/diagonalization_hs2.irp.f +++ b/src/Davidson/diagonalization_hs2.irp.f @@ -269,7 +269,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s if (s2_eig) then logical :: state_ok(N_st_diag*davidson_sze_max) do k=1,shift2 - state_ok(k) = (dabs(s2(k)-expected_s2) < 0.3d0) + state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0) enddo do k=1,shift2 if (.not. state_ok(k)) then