From 3515cf953baad0dc9afe49417dd9b4cda9ace037 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 16 Mar 2015 18:30:38 +0100 Subject: [PATCH 1/2] Better estimated PT2 --- scripts/generate_h_apply.py | 2 +- scripts/qp_set_frozen_core.py | 2 +- src/Full_CI/options.irp.f | 1 + 3 files changed, 3 insertions(+), 2 deletions(-) diff --git a/scripts/generate_h_apply.py b/scripts/generate_h_apply.py index 61dbf1b9..385a7c05 100755 --- a/scripts/generate_h_apply.py +++ b/scripts/generate_h_apply.py @@ -198,7 +198,7 @@ class H_apply(object): do k=1,N_st write(output_Dets,'(I10, 4(2X, F9.6), 2X, F8.1)') & i_generator, norm_psi(k), delta_pt2(k), pt2(k), & - pt2(k)/norm_psi(k), & + pt2(k)/(norm_psi(k)*norm_psi(k)), & wall_1-wall_0 pt2_old(k) = pt2(k) enddo diff --git a/scripts/qp_set_frozen_core.py b/scripts/qp_set_frozen_core.py index 8f64d421..bd36a2c0 100755 --- a/scripts/qp_set_frozen_core.py +++ b/scripts/qp_set_frozen_core.py @@ -20,7 +20,7 @@ for charge in ezfio.nuclei_nucl_charge: mo_tot_num = ezfio.mo_basis_mo_tot_num if nb == 0: - os.system( """qp_set_mo_class -act "[1-%d]" %s"""%(1, mo_tot_num, sys.argv[1]) ) + os.system( """qp_set_mo_class -act "[1-%d]" %s"""%(mo_tot_num, sys.argv[1]) ) else: os.system( """qp_set_mo_class -core "[1-%d]" -act "[%d-%d]" %s"""%(nb, nb+1, mo_tot_num, sys.argv[1]) ) diff --git a/src/Full_CI/options.irp.f b/src/Full_CI/options.irp.f index 553fbe9f..76ae6023 100644 --- a/src/Full_CI/options.irp.f +++ b/src/Full_CI/options.irp.f @@ -28,5 +28,6 @@ T.set_doc ( """The selection process stops when the energy ratio variation is equal to var_pt2_ratio""" ) T.set_ezfio_name( "var_pt2_ratio" ) print T + END_SHELL From 17d7bda91c62d0ea0dbb19e23d80f676208aef85 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 17 Mar 2015 22:39:00 +0100 Subject: [PATCH 2/2] Cleaned output of CISD SC2 --- src/CISD_SC2_selected/cisd_sc2_selection.irp.f | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/src/CISD_SC2_selected/cisd_sc2_selection.irp.f b/src/CISD_SC2_selected/cisd_sc2_selection.irp.f index b8770155..6e5698d5 100644 --- a/src/CISD_SC2_selected/cisd_sc2_selection.irp.f +++ b/src/CISD_SC2_selected/cisd_sc2_selection.irp.f @@ -93,12 +93,11 @@ program cisd_sc2_selected print *, 'E_before(SC2)+PT2(SC2) = ', CI_SC2_energy(i)+pt2(i) print *, 'E_before(SC2)+PT2(SC2)_new = ', CI_SC2_energy(i)+pt2(i)* (1.d0 + norm_pert) - H_pert_diag(i) - print*,'greater coeficient of the state : ',dabs(psi_coef(imax,i)) + print*,'Largest coefficient of the state : ',dabs(psi_coef(imax,i)) call get_excitation_degree(ref_bitmask,psi_det(1,1,imax),degree,N_int) - print*,'degree of excitation of such determinant : ',degree + print*,'Degree of excitation of this determinant : ',degree enddo - print*,'coucou' endif call save_wavefunction deallocate(pt2,norm_pert,H_pert_diag)