From 11172c8439deb61818793a629f07fdd9bf600308 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Mon, 20 Mar 2017 17:27:23 +0100 Subject: [PATCH] Minor changes --- plugins/Full_CI/NEEDED_CHILDREN_MODULES | 2 +- plugins/MRCC_Utils/mrcc_utils.irp.f | 2 +- plugins/MRPT/MRPT_Utils.main.irp.f | 2 +- plugins/MRPT_Utils/EZFIO.cfg | 7 ++++ plugins/MRPT_Utils/ezfio_interface.irp.f | 49 +----------------------- plugins/MRPT_Utils/psi_active_prov.irp.f | 4 +- 6 files changed, 14 insertions(+), 52 deletions(-) diff --git a/plugins/Full_CI/NEEDED_CHILDREN_MODULES b/plugins/Full_CI/NEEDED_CHILDREN_MODULES index 47edd940..2f1e40a1 100644 --- a/plugins/Full_CI/NEEDED_CHILDREN_MODULES +++ b/plugins/Full_CI/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Perturbation Selectors_full Generators_full Davidson MRPT_Utils +Perturbation Selectors_full Generators_full Davidson diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f index f9f65617..ab596d05 100644 --- a/plugins/MRCC_Utils/mrcc_utils.irp.f +++ b/plugins/MRCC_Utils/mrcc_utils.irp.f @@ -911,7 +911,7 @@ double precision function get_dij_index(II, i, s, Nint) get_dij_index = get_dij_index else if(lambda_type == 3) then call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi) - call get_delta_e_dyall_fast(psi_ref(1,1,II),psi_non_ref(1,1,i),delta_e_final) + call get_delta_e_dyall(psi_ref(1,1,II),psi_non_ref(1,1,i),delta_e_final) get_dij_index = HIi * rho_mrpt(i, s) / delta_e_final(s) end if end function diff --git a/plugins/MRPT/MRPT_Utils.main.irp.f b/plugins/MRPT/MRPT_Utils.main.irp.f index 3b559232..24361312 100644 --- a/plugins/MRPT/MRPT_Utils.main.irp.f +++ b/plugins/MRPT/MRPT_Utils.main.irp.f @@ -29,7 +29,7 @@ subroutine routine_3 enddo enddo if(save_heff_eigenvectors)then - call save_wavefunction_general(N_det_ref,N_states_diag_heff,psi_ref,N_det_ref,CI_dressed_pt2_new_eigenvectors) + call save_wavefunction_general(N_det_ref,N_states,psi_ref,N_det_ref,CI_dressed_pt2_new_eigenvectors) endif if(N_states.gt.1)then print*, 'Energy differences : E(i) - E(0)' diff --git a/plugins/MRPT_Utils/EZFIO.cfg b/plugins/MRPT_Utils/EZFIO.cfg index 2fcc26ad..cb16fcea 100644 --- a/plugins/MRPT_Utils/EZFIO.cfg +++ b/plugins/MRPT_Utils/EZFIO.cfg @@ -5,3 +5,10 @@ interface: ezfio,provider,ocaml default: True +[save_heff_eigenvectors] +type: logical +doc: If true, save the eigenvectors of the dressed matrix at the end of the MRPT calculation +interface: ezfio,provider,ocaml +default: False + + diff --git a/plugins/MRPT_Utils/ezfio_interface.irp.f b/plugins/MRPT_Utils/ezfio_interface.irp.f index 3112b9b6..e8cabd2d 100644 --- a/plugins/MRPT_Utils/ezfio_interface.irp.f +++ b/plugins/MRPT_Utils/ezfio_interface.irp.f @@ -1,10 +1,6 @@ ! DO NOT MODIFY BY HAND ! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py -<<<<<<< HEAD -! from file /home/giner/qp_fork/quantum_package/src/MRPT_Utils/EZFIO.cfg -======= -! from file /home/scemama/quantum_package/src/MRPT_Utils/EZFIO.cfg ->>>>>>> 4a552cc8fe36ae7c8c86eb714c2f032b44330ea0 +! from file /home/giner/qp_bis/quantum_package/src/MRPT_Utils/EZFIO.cfg BEGIN_PROVIDER [ logical, do_third_order_1h1p ] @@ -25,12 +21,11 @@ BEGIN_PROVIDER [ logical, do_third_order_1h1p ] endif END_PROVIDER -<<<<<<< HEAD BEGIN_PROVIDER [ logical, save_heff_eigenvectors ] implicit none BEGIN_DOC -! If true, you save the eigenvectors of the effective hamiltonian +! If true, save the eigenvectors of the dressed matrix at the end of the MRPT calculation END_DOC logical :: has @@ -45,43 +40,3 @@ BEGIN_PROVIDER [ logical, save_heff_eigenvectors ] endif END_PROVIDER - -BEGIN_PROVIDER [ integer, n_states_diag_heff ] - implicit none - BEGIN_DOC -! Number of eigenvectors obtained with the effective hamiltonian - END_DOC - - logical :: has - PROVIDE ezfio_filename - - call ezfio_has_mrpt_utils_n_states_diag_heff(has) - if (has) then - call ezfio_get_mrpt_utils_n_states_diag_heff(n_states_diag_heff) - else - print *, 'mrpt_utils/n_states_diag_heff not found in EZFIO file' - stop 1 - endif - -END_PROVIDER - -BEGIN_PROVIDER [ logical, pure_state_specific_mrpt2 ] - implicit none - BEGIN_DOC -! If true, diagonalize the dressed matrix for each state and do a state following of the initial states - END_DOC - - logical :: has - PROVIDE ezfio_filename - - call ezfio_has_mrpt_utils_pure_state_specific_mrpt2(has) - if (has) then - call ezfio_get_mrpt_utils_pure_state_specific_mrpt2(pure_state_specific_mrpt2) - else - print *, 'mrpt_utils/pure_state_specific_mrpt2 not found in EZFIO file' - stop 1 - endif - -END_PROVIDER -======= ->>>>>>> 4a552cc8fe36ae7c8c86eb714c2f032b44330ea0 diff --git a/plugins/MRPT_Utils/psi_active_prov.irp.f b/plugins/MRPT_Utils/psi_active_prov.irp.f index 794742b4..d9c5fda3 100644 --- a/plugins/MRPT_Utils/psi_active_prov.irp.f +++ b/plugins/MRPT_Utils/psi_active_prov.irp.f @@ -152,7 +152,7 @@ subroutine give_particles_in_virt_space(det_1,n_particles_spin,n_particles,parti end -subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final) +subroutine get_delta_e_dyall(det_1,det_2,delta_e_final) BEGIN_DOC ! routine that returns the delta_e with the Moller Plesset and Dyall operators ! @@ -170,7 +170,6 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final) use bitmasks double precision, intent(out) :: delta_e_final(N_states) integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2) - double precision, intent(in) :: coef_array(N_states),hij integer :: i,j,k,l integer :: i_state @@ -433,3 +432,4 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final) end +