diff --git a/devel/import_integrals/import_integrals_mo.irp.f b/devel/import_integrals/import_integrals_mo.irp.f index 0d94bec..8c97dda 100644 --- a/devel/import_integrals/import_integrals_mo.irp.f +++ b/devel/import_integrals/import_integrals_mo.irp.f @@ -22,8 +22,8 @@ subroutine run ! Pmo.qp : pseudopotential integrals ! ! Vmo.qp : electron-nucleus potential - -! Hmo.qp : one-electron integrals. If Hmo is present, don't try to read V,P,T +! +! Hmo.qp : core hamiltonian. If hmo exists, the other 1-e files are not read ! ! Wmo.qp : electron repulsion integrals ! @@ -57,7 +57,6 @@ subroutine run call ezfio_set_nuclei_io_nuclear_repulsion('Read') endif - ! One-electron integrals exists = .False. @@ -152,6 +151,7 @@ subroutine run end if + ! Two-electron integrals iunit = getunitandopen('Wmo.qp','r') diff --git a/devel/svdwf/svdwf.irp.f b/devel/svdwf/svdwf.irp.f index 1f67022..c694b3e 100644 --- a/devel/svdwf/svdwf.irp.f +++ b/devel/svdwf/svdwf.irp.f @@ -53,6 +53,10 @@ subroutine run print *, 'threshold: ', 2.858 * D(k/2) print *, 'Entropy : ', entropy + call ezfio_set_spindeterminants_psi_svd_alpha(U) + call ezfio_set_spindeterminants_psi_svd_beta (Vt) + call ezfio_set_spindeterminants_psi_svd_coefs(D) + ! do i=1,n_det_alpha_unique ! print '(I6,4(X,F12.8))', i, U(i,1:4) ! enddo diff --git a/stable/utilities/truncate_wf.irp.f b/stable/utilities/truncate_wf.irp.f index 6fe00ef..f1904d5 100644 --- a/stable/utilities/truncate_wf.irp.f +++ b/stable/utilities/truncate_wf.irp.f @@ -55,16 +55,16 @@ subroutine routine_s2 integer :: i,j,k double precision :: accu(N_states) - print *, 'Weights of the SOP' + print *, 'Weights of the CFG' do i=1,N_det - print *, i, real(weight_occ_pattern(det_to_occ_pattern(i),:)), real(sum(weight_occ_pattern(det_to_occ_pattern(i),:))) + print *, i, real(weight_configuration(det_to_configuration(i),:)), real(sum(weight_configuration(det_to_configuration(i),:))) enddo print*, 'Min weight of the occupation pattern ?' read(5,*) wmin ndet_max = 0 do i=1,N_det - if (maxval(weight_occ_pattern( det_to_occ_pattern(i),:)) < wmin) cycle + if (maxval(weight_configuration( det_to_configuration(i),:)) < wmin) cycle ndet_max = ndet_max+1 enddo @@ -73,7 +73,7 @@ subroutine routine_s2 accu = 0.d0 k=0 do i = 1, N_det - if (maxval(weight_occ_pattern( det_to_occ_pattern(i),:)) < wmin) cycle + if (maxval(weight_configuration( det_to_configuration(i),:)) < wmin) cycle k = k+1 do j = 1, N_int psi_det_tmp(j,1,k) = psi_det(j,1,i)