From c7599febfb1e35987fc67dc174d7d4845d296557 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 17 Oct 2023 00:28:47 +0200 Subject: [PATCH 01/11] Fix bug in Jastrow --- src/non_h_ints_mu/jast_deriv.irp.f | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/src/non_h_ints_mu/jast_deriv.irp.f b/src/non_h_ints_mu/jast_deriv.irp.f index 4137c51c..19b900da 100644 --- a/src/non_h_ints_mu/jast_deriv.irp.f +++ b/src/non_h_ints_mu/jast_deriv.irp.f @@ -138,7 +138,7 @@ allocate( gl(2,4,n_points) ) do ipoint_block = 1, n_points_final_grid, 100 ! r1 - ipoint_end = min(n_points_final_grid, ipoint_block+100) + ipoint_end = min(n_points_final_grid, ipoint_block+99) k=0 do ipoint = ipoint_block, ipoint_end @@ -223,8 +223,6 @@ enddo !ipoint_block - - deallocate(gl, rij) else From aa9ad710a9ec36376cf647e74be1eaab056d6146 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 19 Oct 2023 17:42:27 +0200 Subject: [PATCH 02/11] add lib64 to library_path --- etc/paths.rc | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/etc/paths.rc b/etc/paths.rc index 84c2d12f..dc1741e8 100644 --- a/etc/paths.rc +++ b/etc/paths.rc @@ -32,7 +32,7 @@ export PYTHONPATH=$(qp_prepend_export "PYTHONPATH" "${QP_EZFIO}/Python":"${QP_PY export PATH=$(qp_prepend_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml) -export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib) +export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64) export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64) From 8ceb5734aa1059e8f73cf17c6451d6ce05651311 Mon Sep 17 00:00:00 2001 From: pfloos Date: Mon, 30 Oct 2023 11:43:03 +0100 Subject: [PATCH 03/11] remove non standard characters --- src/fci_tc_bi/scripts_fci_tc/h2o.sh | 4 ++-- src/tc_bi_ortho/h_mat_triple.irp.f | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/fci_tc_bi/scripts_fci_tc/h2o.sh b/src/fci_tc_bi/scripts_fci_tc/h2o.sh index d0afca30..697beeb5 100644 --- a/src/fci_tc_bi/scripts_fci_tc/h2o.sh +++ b/src/fci_tc_bi/scripts_fci_tc/h2o.sh @@ -23,10 +23,10 @@ cd $StartDir ############################################################################ #### EXAMPLE OF SCRIPT TO RUN A CIPSI CALCULATION ON 5 STATES ON THE Ne^+ CATION -#### USING NATURAL ORBITALS OF A SMALL CIPSI AS MOS +#### USING NATURAL ORBITALS OF A SMALL CIPSI AS MOS #### ALL STATES WILL HAVE THE SAME SPIN SIMETRY : A DOUBLET -####### YOU PUT THE PATH TO YOUR +####### YOU PUT THE PATH TO YOUR QP_ROOT=/home_lct/eginer/programs/qp2 source ${QP_ROOT}/quantum_package.rc ####### YOU LOAD SOME LIBRARIES diff --git a/src/tc_bi_ortho/h_mat_triple.irp.f b/src/tc_bi_ortho/h_mat_triple.irp.f index 4c8c107a..6f5697a2 100644 --- a/src/tc_bi_ortho/h_mat_triple.irp.f +++ b/src/tc_bi_ortho/h_mat_triple.irp.f @@ -325,7 +325,7 @@ end subroutine triple_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot) use bitmasks BEGIN_DOC -! for triple excitation +! for triple excitation !! !! WARNING !! ! From b95c8142a53d514b5199f3b9f9cb18a2a7024fd7 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 7 Nov 2023 10:27:34 +0100 Subject: [PATCH 04/11] Moved many modules in plugins/local for quicker installation --- plugins/.gitignore | 1 - {src => plugins/local}/ao_many_one_e_ints/NEED | 0 {src => plugins/local}/ao_many_one_e_ints/README.rst | 0 {src => plugins/local}/ao_many_one_e_ints/ao_erf_gauss.irp.f | 0 .../local}/ao_many_one_e_ints/ao_erf_gauss_grad.irp.f | 0 {src => plugins/local}/ao_many_one_e_ints/ao_gaus_gauss.irp.f | 0 {src => plugins/local}/ao_many_one_e_ints/fit_slat_gauss.irp.f | 0 {src => plugins/local}/ao_many_one_e_ints/grad2_jmu_manu.irp.f | 0 {src => plugins/local}/ao_many_one_e_ints/grad2_jmu_modif.irp.f | 0 .../local}/ao_many_one_e_ints/grad2_jmu_modif_vect.irp.f | 0 .../local}/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f | 0 .../local}/ao_many_one_e_ints/grad_lapl_jmu_modif.irp.f | 0 .../local}/ao_many_one_e_ints/grad_related_ints.irp.f | 0 {src => plugins/local}/ao_many_one_e_ints/list_grid.irp.f | 0 {src => plugins/local}/ao_many_one_e_ints/listj1b.irp.f | 0 {src => plugins/local}/ao_many_one_e_ints/listj1b_sorted.irp.f | 0 .../local}/ao_many_one_e_ints/prim_int_erf_gauss.irp.f | 0 .../local}/ao_many_one_e_ints/prim_int_gauss_gauss.irp.f | 0 {src => plugins/local}/ao_many_one_e_ints/stg_gauss_int.irp.f | 0 {src => plugins/local}/ao_many_one_e_ints/taylor_exp.irp.f | 0 .../local}/ao_many_one_e_ints/xyz_grad_xyz_ao_pol.irp.f | 0 {src => plugins/local}/ao_tc_eff_map/NEED | 0 {src => plugins/local}/ao_tc_eff_map/README.rst | 0 {src => plugins/local}/ao_tc_eff_map/compute_ints_eff_pot.irp.f | 0 {src => plugins/local}/ao_tc_eff_map/fit_j.irp.f | 0 .../local}/ao_tc_eff_map/integrals_eff_pot_in_map_slave.irp.f | 0 {src => plugins/local}/ao_tc_eff_map/map_integrals_eff_pot.irp.f | 0 {src => plugins/local}/ao_tc_eff_map/one_e_1bgauss_grad2.irp.f | 0 {src => plugins/local}/ao_tc_eff_map/one_e_1bgauss_lap.irp.f | 0 {src => plugins/local}/ao_tc_eff_map/one_e_1bgauss_nonherm.irp.f | 0 {src => plugins/local}/ao_tc_eff_map/potential.irp.f | 0 {src => plugins/local}/ao_tc_eff_map/providers_ao_eff_pot.irp.f | 0 {src => plugins/local}/ao_tc_eff_map/two_e_1bgauss_j1.irp.f | 0 {src => plugins/local}/ao_tc_eff_map/two_e_1bgauss_j2.irp.f | 0 {src => plugins/local}/ao_tc_eff_map/two_e_ints_gauss.irp.f | 0 {src => plugins/local}/ao_tc_eff_map/useful_sub.irp.f | 0 {src => plugins/local}/aux_quantities/EZFIO.cfg | 0 {src => plugins/local}/aux_quantities/NEED | 0 {src => plugins/local}/aux_quantities/README.rst | 0 {src => plugins/local}/basis_correction/51.basis_c.bats | 0 {src => plugins/local}/basis_correction/NEED | 0 {src => plugins/local}/basis_correction/README.rst | 0 {src => plugins/local}/basis_correction/TODO | 0 {src => plugins/local}/basis_correction/basis_correction.irp.f | 0 {src => plugins/local}/basis_correction/eff_xi_based_func.irp.f | 0 {src => plugins/local}/basis_correction/pbe_on_top.irp.f | 0 {src => plugins/local}/basis_correction/print_routine.irp.f | 0 {src => plugins/local}/basis_correction/print_su_pbe_ot.irp.f | 0 {src => plugins/local}/basis_correction/weak_corr_func.irp.f | 0 {src => plugins/local}/bi_ort_ints/NEED | 0 {src => plugins/local}/bi_ort_ints/README.rst | 0 {src => plugins/local}/bi_ort_ints/bi_ort_ints.irp.f | 0 {src => plugins/local}/bi_ort_ints/biorthog_mo_for_h.irp.f | 0 {src => plugins/local}/bi_ort_ints/no_dressing.irp.f | 0 {src => plugins/local}/bi_ort_ints/no_dressing_energy.irp.f | 0 {src => plugins/local}/bi_ort_ints/no_dressing_naive.irp.f | 0 {src => plugins/local}/bi_ort_ints/one_e_bi_ort.irp.f | 0 {src => plugins/local}/bi_ort_ints/semi_num_ints_mo.irp.f | 0 {src => plugins/local}/bi_ort_ints/three_body_ijm.irp.f | 0 {src => plugins/local}/bi_ort_ints/three_body_ijmk.irp.f | 0 {src => plugins/local}/bi_ort_ints/three_body_ijmk_n4.irp.f | 0 {src => plugins/local}/bi_ort_ints/three_body_ijmk_old.irp.f | 0 {src => plugins/local}/bi_ort_ints/three_body_ijmkl.irp.f | 0 {src => plugins/local}/bi_ort_ints/three_body_ijmkl_old.irp.f | 0 {src => plugins/local}/bi_ort_ints/three_body_ints_bi_ort.irp.f | 0 {src => plugins/local}/bi_ort_ints/total_twoe_pot.irp.f | 0 {src => plugins/local}/bi_ortho_mos/EZFIO.cfg | 0 {src => plugins/local}/bi_ortho_mos/NEED | 0 {src => plugins/local}/bi_ortho_mos/bi_density.irp.f | 0 {src => plugins/local}/bi_ortho_mos/bi_ort_mos_in_r.irp.f | 0 {src => plugins/local}/bi_ortho_mos/grad_bi_ort_mos_in_r.irp.f | 0 {src => plugins/local}/bi_ortho_mos/mos_rl.irp.f | 0 {src => plugins/local}/bi_ortho_mos/overlap.irp.f | 0 {src => plugins/local}/cas_based_on_top/NEED | 0 {src => plugins/local}/cas_based_on_top/README.rst | 0 {src => plugins/local}/cas_based_on_top/c_i_a_v_mos.irp.f | 0 {src => plugins/local}/cas_based_on_top/cas_based_density.irp.f | 0 {src => plugins/local}/cas_based_on_top/cas_based_on_top.irp.f | 0 {src => plugins/local}/cas_based_on_top/cas_dens_prov.irp.f | 0 {src => plugins/local}/cas_based_on_top/cas_dens_rout.irp.f | 0 {src => plugins/local}/cas_based_on_top/cas_one_e_rdm.irp.f | 0 {src => plugins/local}/cas_based_on_top/eff_spin_dens.irp.f | 0 {src => plugins/local}/cas_based_on_top/example.irp.f | 0 {src => plugins/local}/cas_based_on_top/on_top_cas_prov.irp.f | 0 {src => plugins/local}/cas_based_on_top/on_top_cas_rout.irp.f | 0 {src => plugins/local}/cas_based_on_top/on_top_grad.irp.f | 0 {src => plugins/local}/cas_based_on_top/two_body_dens_rout.irp.f | 0 {src => plugins/local}/casscf_tc_bi/NEED | 0 {src => plugins/local}/casscf_tc_bi/det_manip.irp.f | 0 {src => plugins/local}/casscf_tc_bi/grad_dm.irp.f | 0 {src => plugins/local}/casscf_tc_bi/grad_old.irp.f | 0 {src => plugins/local}/casscf_tc_bi/gradient.irp.f | 0 {src => plugins/local}/casscf_tc_bi/test_tc_casscf.irp.f | 0 {src => plugins/local}/cipsi_tc_bi_ortho/EZFIO.cfg | 0 {src => plugins/local}/cipsi_tc_bi_ortho/NEED | 0 {src => plugins/local}/cipsi_tc_bi_ortho/cipsi.irp.f | 0 {src => plugins/local}/cipsi_tc_bi_ortho/energy.irp.f | 0 {src => plugins/local}/cipsi_tc_bi_ortho/environment.irp.f | 0 {src => plugins/local}/cipsi_tc_bi_ortho/fock_diag.irp.f | 0 {src => plugins/local}/cipsi_tc_bi_ortho/get_d.irp.f | 0 {src => plugins/local}/cipsi_tc_bi_ortho/get_d0_good.irp.f | 0 {src => plugins/local}/cipsi_tc_bi_ortho/get_d1_good.irp.f | 0 {src => plugins/local}/cipsi_tc_bi_ortho/get_d2_good.irp.f | 0 {src => plugins/local}/cipsi_tc_bi_ortho/lock_2rdm.irp.f | 0 {src => plugins/local}/cipsi_tc_bi_ortho/pouet | 0 {src => plugins/local}/cipsi_tc_bi_ortho/pt2.irp.f | 0 .../local}/cipsi_tc_bi_ortho/pt2_stoch_routines.irp.f | 0 {src => plugins/local}/cipsi_tc_bi_ortho/pt2_type.irp.f | 0 {src => plugins/local}/cipsi_tc_bi_ortho/run_pt2_slave.irp.f | 0 .../local}/cipsi_tc_bi_ortho/run_selection_slave.irp.f | 0 {src => plugins/local}/cipsi_tc_bi_ortho/selection.irp.f | 0 {src => plugins/local}/cipsi_tc_bi_ortho/selection_buffer.irp.f | 0 {src => plugins/local}/cipsi_tc_bi_ortho/selection_types.f90 | 0 {src => plugins/local}/cipsi_tc_bi_ortho/selection_weight.irp.f | 0 {src => plugins/local}/cipsi_tc_bi_ortho/slave_cipsi.irp.f | 0 {src => plugins/local}/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f | 0 {src => plugins/local}/cipsi_tc_bi_ortho/write_cipsi_json.irp.f | 0 {src => plugins/local}/cipsi_tc_bi_ortho/zmq_selection.irp.f | 0 {src => plugins/local}/fci_tc_bi/13.fci_tc_bi_ortho.bats | 0 {src => plugins/local}/fci_tc_bi/EZFIO.cfg | 0 {src => plugins/local}/fci_tc_bi/NEED | 0 {src => plugins/local}/fci_tc_bi/class.irp.f | 0 {src => plugins/local}/fci_tc_bi/copy_wf.irp.f | 0 {src => plugins/local}/fci_tc_bi/diagonalize_ci.irp.f | 0 {src => plugins/local}/fci_tc_bi/fci_tc_bi_ortho.irp.f | 0 {src => plugins/local}/fci_tc_bi/generators.irp.f | 0 {src => plugins/local}/fci_tc_bi/pt2_tc.irp.f | 0 {src => plugins/local}/fci_tc_bi/save_energy.irp.f | 0 {src => plugins/local}/fci_tc_bi/scripts_fci_tc/CH2.xyz | 0 {src => plugins/local}/fci_tc_bi/scripts_fci_tc/FH.xyz | 0 .../local}/fci_tc_bi/scripts_fci_tc/extract_tables.sh | 0 {src => plugins/local}/fci_tc_bi/scripts_fci_tc/h2o.sh | 0 {src => plugins/local}/fci_tc_bi/scripts_fci_tc/h2o.xyz | 0 {src => plugins/local}/fci_tc_bi/scripts_fci_tc/script.sh | 0 {src => plugins/local}/fci_tc_bi/selectors.irp.f | 0 {src => plugins/local}/fci_tc_bi/zmq.irp.f | 0 {src => plugins/local}/jastrow/EZFIO.cfg | 0 {src => plugins/local}/jastrow/NEED | 0 {src => plugins/local}/jastrow/README.md | 0 {src => plugins/local}/mo_localization/84.mo_localization.bats | 0 {src => plugins/local}/mo_localization/EZFIO.cfg | 0 {src => plugins/local}/mo_localization/NEED | 0 {src => plugins/local}/mo_localization/README.md | 0 {src => plugins/local}/mo_localization/break_spatial_sym.irp.f | 0 {src => plugins/local}/mo_localization/debug_gradient_loc.irp.f | 0 {src => plugins/local}/mo_localization/debug_hessian_loc.irp.f | 0 {src => plugins/local}/mo_localization/kick_the_mos.irp.f | 0 {src => plugins/local}/mo_localization/localization.irp.f | 0 {src => plugins/local}/mo_localization/localization_sub.irp.f | 0 {src => plugins/local}/mo_localization/org/TANGLE_org_mode.sh | 0 {src => plugins/local}/mo_localization/org/break_spatial_sym.org | 0 .../local}/mo_localization/org/debug_gradient_loc.org | 0 {src => plugins/local}/mo_localization/org/debug_hessian_loc.org | 0 {src => plugins/local}/mo_localization/org/kick_the_mos.org | 0 {src => plugins/local}/mo_localization/org/localization.org | 0 {src => plugins/local}/mu_of_r/EZFIO.cfg | 0 {src => plugins/local}/mu_of_r/NEED | 0 {src => plugins/local}/mu_of_r/README.rst | 0 {src => plugins/local}/mu_of_r/basis_def.irp.f | 0 {src => plugins/local}/mu_of_r/example.irp.f | 0 {src => plugins/local}/mu_of_r/f_hf_utils.irp.f | 0 {src => plugins/local}/mu_of_r/f_psi_i_a_v_utils.irp.f | 0 {src => plugins/local}/mu_of_r/f_psi_old.irp.f | 0 {src => plugins/local}/mu_of_r/f_psi_utils.irp.f | 0 {src => plugins/local}/mu_of_r/f_val_general.irp.f | 0 {src => plugins/local}/mu_of_r/mu_of_r_conditions.irp.f | 0 {src => plugins/local}/mu_of_r/test_proj_op.irp.f | 0 {src => plugins/local}/non_h_ints_mu/NEED | 0 {src => plugins/local}/non_h_ints_mu/README.rst | 0 {src => plugins/local}/non_h_ints_mu/debug_fit.irp.f | 0 {src => plugins/local}/non_h_ints_mu/debug_integ_jmu_modif.irp.f | 0 {src => plugins/local}/non_h_ints_mu/grad_squared.irp.f | 0 {src => plugins/local}/non_h_ints_mu/grad_squared_manu.irp.f | 0 {src => plugins/local}/non_h_ints_mu/grad_tc_int.irp.f | 0 {src => plugins/local}/non_h_ints_mu/j12_nucl_utils.irp.f | 0 {src => plugins/local}/non_h_ints_mu/jast_deriv.irp.f | 0 {src => plugins/local}/non_h_ints_mu/jast_deriv_utils.irp.f | 0 {src => plugins/local}/non_h_ints_mu/jast_deriv_utils_vect.irp.f | 0 {src => plugins/local}/non_h_ints_mu/new_grad_tc.irp.f | 0 {src => plugins/local}/non_h_ints_mu/new_grad_tc_manu.irp.f | 0 {src => plugins/local}/non_h_ints_mu/numerical_integ.irp.f | 0 {src => plugins/local}/non_h_ints_mu/plot_mu_of_r.irp.f | 0 {src => plugins/local}/non_h_ints_mu/qmckl.irp.f | 0 {src => plugins/local}/non_h_ints_mu/tc_integ_an.irp.f | 0 {src => plugins/local}/non_h_ints_mu/tc_integ_num.irp.f | 0 {src => plugins/local}/non_h_ints_mu/test_non_h_ints.irp.f | 0 {src => plugins/local}/non_h_ints_mu/total_tc_int.irp.f | 0 {src => plugins/local}/non_hermit_dav/NEED | 0 {src => plugins/local}/non_hermit_dav/biorthog.irp.f | 0 {src => plugins/local}/non_hermit_dav/gram_schmit.irp.f | 0 {src => plugins/local}/non_hermit_dav/htilde_mat.irp.f | 0 .../local}/non_hermit_dav/lapack_diag_non_hermit.irp.f | 0 {src => plugins/local}/non_hermit_dav/new_routines.irp.f | 0 {src => plugins/local}/non_hermit_dav/project.irp.f | 0 {src => plugins/local}/non_hermit_dav/utils.irp.f | 0 {src => plugins/local}/ortho_three_e_ints/NEED | 0 .../local}/ortho_three_e_ints/io_6_index_tensor.irp.f | 0 .../local}/ortho_three_e_ints/mu_j_ints_usual_mos.irp.f | 0 {src => plugins/local}/tc_bi_ortho/31.tc_bi_ortho.bats | 0 {src => plugins/local}/tc_bi_ortho/EZFIO.cfg | 0 {src => plugins/local}/tc_bi_ortho/NEED | 0 {src => plugins/local}/tc_bi_ortho/compute_deltamu_right.irp.f | 0 {src => plugins/local}/tc_bi_ortho/dav_h_tc_s2.irp.f | 0 {src => plugins/local}/tc_bi_ortho/dressing_vectors_lr.irp.f | 0 {src => plugins/local}/tc_bi_ortho/e_corr_bi_ortho.irp.f | 0 {src => plugins/local}/tc_bi_ortho/h_biortho.irp.f | 0 {src => plugins/local}/tc_bi_ortho/h_mat_triple.irp.f | 0 {src => plugins/local}/tc_bi_ortho/h_tc_bi_ortho_psi.irp.f | 0 {src => plugins/local}/tc_bi_ortho/h_tc_s2_u0.irp.f | 0 {src => plugins/local}/tc_bi_ortho/h_tc_u0.irp.f | 0 {src => plugins/local}/tc_bi_ortho/normal_ordered.irp.f | 0 .../local}/tc_bi_ortho/normal_ordered_contractions.irp.f | 0 {src => plugins/local}/tc_bi_ortho/normal_ordered_old.irp.f | 0 {src => plugins/local}/tc_bi_ortho/normal_ordered_v0.irp.f | 0 {src => plugins/local}/tc_bi_ortho/print_he_tc_energy.irp.f | 0 {src => plugins/local}/tc_bi_ortho/print_tc_dump.irp.f | 0 {src => plugins/local}/tc_bi_ortho/print_tc_energy.irp.f | 0 {src => plugins/local}/tc_bi_ortho/print_tc_spin_dens.irp.f | 0 {src => plugins/local}/tc_bi_ortho/print_tc_var.irp.f | 0 {src => plugins/local}/tc_bi_ortho/print_tc_wf.irp.f | 0 {src => plugins/local}/tc_bi_ortho/psi_det_tc_sorted.irp.f | 0 {src => plugins/local}/tc_bi_ortho/psi_left_qmc.irp.f | 0 {src => plugins/local}/tc_bi_ortho/psi_r_l_prov.irp.f | 0 {src => plugins/local}/tc_bi_ortho/pt2_tc_cisd.irp.f | 0 .../local}/tc_bi_ortho/save_bitcpsileft_for_qmcchem.irp.f | 0 {src => plugins/local}/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f | 0 {src => plugins/local}/tc_bi_ortho/select_dets_bi_ortho.irp.f | 0 {src => plugins/local}/tc_bi_ortho/slater_tc_3e_slow.irp.f | 0 {src => plugins/local}/tc_bi_ortho/slater_tc_opt.irp.f | 0 {src => plugins/local}/tc_bi_ortho/slater_tc_opt_diag.irp.f | 0 {src => plugins/local}/tc_bi_ortho/slater_tc_opt_double.irp.f | 0 {src => plugins/local}/tc_bi_ortho/slater_tc_opt_single.irp.f | 0 {src => plugins/local}/tc_bi_ortho/slater_tc_slow.irp.f | 0 {src => plugins/local}/tc_bi_ortho/spin_mulliken.irp.f | 0 {src => plugins/local}/tc_bi_ortho/symmetrized_3_e_int.irp.f | 0 .../local}/tc_bi_ortho/symmetrized_3_e_int_prov.irp.f | 0 {src => plugins/local}/tc_bi_ortho/tc_bi_ortho.irp.f | 0 {src => plugins/local}/tc_bi_ortho/tc_bi_ortho_prop.irp.f | 0 {src => plugins/local}/tc_bi_ortho/tc_cisd_sc2.irp.f | 0 {src => plugins/local}/tc_bi_ortho/tc_cisd_sc2_utils.irp.f | 0 {src => plugins/local}/tc_bi_ortho/tc_h_eigvectors.irp.f | 0 {src => plugins/local}/tc_bi_ortho/tc_hmat.irp.f | 0 {src => plugins/local}/tc_bi_ortho/tc_natorb.irp.f | 0 {src => plugins/local}/tc_bi_ortho/tc_prop.irp.f | 0 {src => plugins/local}/tc_bi_ortho/tc_som.irp.f | 0 {src => plugins/local}/tc_bi_ortho/tc_utils.irp.f | 0 {src => plugins/local}/tc_bi_ortho/test_natorb.irp.f | 0 {src => plugins/local}/tc_bi_ortho/test_normal_order.irp.f | 0 {src => plugins/local}/tc_bi_ortho/test_s2_tc.irp.f | 0 {src => plugins/local}/tc_bi_ortho/test_spin_dens.irp.f | 0 {src => plugins/local}/tc_bi_ortho/test_tc_bi_ortho.irp.f | 0 {src => plugins/local}/tc_bi_ortho/test_tc_fock.irp.f | 0 {src => plugins/local}/tc_bi_ortho/test_tc_two_rdm.irp.f | 0 {src => plugins/local}/tc_bi_ortho/two_rdm_naive.irp.f | 0 {src => plugins/local}/tc_keywords/EZFIO.cfg | 0 {src => plugins/local}/tc_keywords/NEED | 0 {src => plugins/local}/tc_keywords/j1b_pen.irp.f | 0 {src => plugins/local}/tc_keywords/tc_keywords.irp.f | 0 {src => plugins/local}/tc_scf/11.tc_scf.bats | 0 {src => plugins/local}/tc_scf/EZFIO.cfg | 0 {src => plugins/local}/tc_scf/NEED | 0 {src => plugins/local}/tc_scf/combine_lr_tcscf.irp.f | 0 {src => plugins/local}/tc_scf/diago_bi_ort_tcfock.irp.f | 0 {src => plugins/local}/tc_scf/diago_vartcfock.irp.f | 0 {src => plugins/local}/tc_scf/diis_tcscf.irp.f | 0 {src => plugins/local}/tc_scf/fock_3e_bi_ortho_cs.irp.f | 0 {src => plugins/local}/tc_scf/fock_3e_bi_ortho_os.irp.f | 0 {src => plugins/local}/tc_scf/fock_3e_bi_ortho_uhf.irp.f | 0 {src => plugins/local}/tc_scf/fock_3e_bi_ortho_uhf_old.irp.f | 0 {src => plugins/local}/tc_scf/fock_hermit.irp.f | 0 {src => plugins/local}/tc_scf/fock_tc.irp.f | 0 {src => plugins/local}/tc_scf/fock_tc_mo_tot.irp.f | 0 {src => plugins/local}/tc_scf/fock_three_bi_ortho.irp.f | 0 {src => plugins/local}/tc_scf/fock_three_hermit.irp.f | 0 {src => plugins/local}/tc_scf/fock_vartc.irp.f | 0 {src => plugins/local}/tc_scf/integrals_in_r_stuff.irp.f | 0 {src => plugins/local}/tc_scf/minimize_tc_angles.irp.f | 0 {src => plugins/local}/tc_scf/molden_lr_mos.irp.f | 0 {src => plugins/local}/tc_scf/print_fit_param.irp.f | 0 {src => plugins/local}/tc_scf/print_tcscf_energy.irp.f | 0 {src => plugins/local}/tc_scf/rh_tcscf_diis.irp.f | 0 {src => plugins/local}/tc_scf/rh_tcscf_simple.irp.f | 0 {src => plugins/local}/tc_scf/rh_vartcscf_simple.irp.f | 0 {src => plugins/local}/tc_scf/rotate_tcscf_orbitals.irp.f | 0 {src => plugins/local}/tc_scf/routines_rotates.irp.f | 0 {src => plugins/local}/tc_scf/tc_petermann_factor.irp.f | 0 {src => plugins/local}/tc_scf/tc_scf.irp.f | 0 {src => plugins/local}/tc_scf/tc_scf_dm.irp.f | 0 {src => plugins/local}/tc_scf/tc_scf_energy.irp.f | 0 {src => plugins/local}/tc_scf/tcscf_energy_naive.irp.f | 0 {src => plugins/local}/tc_scf/test_int.irp.f | 0 {src => plugins/local}/tc_scf/three_e_energy_bi_ortho.irp.f | 0 {src => plugins/local}/utils_trust_region/EZFIO.cfg | 0 {src => plugins/local}/utils_trust_region/NEED | 0 {src => plugins/local}/utils_trust_region/README.md | 0 {src => plugins/local}/utils_trust_region/algo_trust.irp.f | 0 .../local}/utils_trust_region/apply_mo_rotation.irp.f | 0 {src => plugins/local}/utils_trust_region/mat_to_vec_index.irp.f | 0 {src => plugins/local}/utils_trust_region/org/TANGLE_org_mode.sh | 0 {src => plugins/local}/utils_trust_region/org/algo_trust.org | 0 .../local}/utils_trust_region/org/apply_mo_rotation.org | 0 .../local}/utils_trust_region/org/mat_to_vec_index.org | 0 .../local}/utils_trust_region/org/rotation_matrix.org | 0 .../local}/utils_trust_region/org/rotation_matrix_iterative.org | 0 .../utils_trust_region/org/sub_to_full_rotation_matrix.org | 0 .../local}/utils_trust_region/org/trust_region_expected_e.org | 0 .../utils_trust_region/org/trust_region_optimal_lambda.org | 0 .../local}/utils_trust_region/org/trust_region_rho.org | 0 .../local}/utils_trust_region/org/trust_region_step.org | 0 .../local}/utils_trust_region/org/vec_to_mat_index.org | 0 {src => plugins/local}/utils_trust_region/org/vec_to_mat_v2.org | 0 {src => plugins/local}/utils_trust_region/pi.h | 0 {src => plugins/local}/utils_trust_region/rotation_matrix.irp.f | 0 .../local}/utils_trust_region/rotation_matrix_iterative.irp.f | 0 .../local}/utils_trust_region/sub_to_full_rotation_matrix.irp.f | 0 .../local}/utils_trust_region/trust_region_expected_e.irp.f | 0 .../local}/utils_trust_region/trust_region_optimal_lambda.irp.f | 0 {src => plugins/local}/utils_trust_region/trust_region_rho.irp.f | 0 .../local}/utils_trust_region/trust_region_step.irp.f | 0 {src => plugins/local}/utils_trust_region/vec_to_mat_index.irp.f | 0 {src => plugins/local}/utils_trust_region/vec_to_mat_v2.irp.f | 0 321 files changed, 1 deletion(-) rename {src => plugins/local}/ao_many_one_e_ints/NEED (100%) rename {src => plugins/local}/ao_many_one_e_ints/README.rst (100%) rename {src => plugins/local}/ao_many_one_e_ints/ao_erf_gauss.irp.f (100%) rename {src => plugins/local}/ao_many_one_e_ints/ao_erf_gauss_grad.irp.f (100%) rename {src => plugins/local}/ao_many_one_e_ints/ao_gaus_gauss.irp.f (100%) rename {src => plugins/local}/ao_many_one_e_ints/fit_slat_gauss.irp.f (100%) rename {src => plugins/local}/ao_many_one_e_ints/grad2_jmu_manu.irp.f (100%) rename {src => plugins/local}/ao_many_one_e_ints/grad2_jmu_modif.irp.f (100%) rename {src => plugins/local}/ao_many_one_e_ints/grad2_jmu_modif_vect.irp.f (100%) rename {src => plugins/local}/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f (100%) rename {src => plugins/local}/ao_many_one_e_ints/grad_lapl_jmu_modif.irp.f (100%) rename {src => plugins/local}/ao_many_one_e_ints/grad_related_ints.irp.f (100%) rename {src => plugins/local}/ao_many_one_e_ints/list_grid.irp.f (100%) rename {src => plugins/local}/ao_many_one_e_ints/listj1b.irp.f (100%) rename {src => plugins/local}/ao_many_one_e_ints/listj1b_sorted.irp.f (100%) rename {src => plugins/local}/ao_many_one_e_ints/prim_int_erf_gauss.irp.f (100%) rename {src => plugins/local}/ao_many_one_e_ints/prim_int_gauss_gauss.irp.f (100%) rename {src => plugins/local}/ao_many_one_e_ints/stg_gauss_int.irp.f (100%) rename {src => plugins/local}/ao_many_one_e_ints/taylor_exp.irp.f (100%) rename {src => plugins/local}/ao_many_one_e_ints/xyz_grad_xyz_ao_pol.irp.f (100%) rename {src => plugins/local}/ao_tc_eff_map/NEED (100%) rename {src => plugins/local}/ao_tc_eff_map/README.rst (100%) rename {src => plugins/local}/ao_tc_eff_map/compute_ints_eff_pot.irp.f (100%) rename {src => plugins/local}/ao_tc_eff_map/fit_j.irp.f (100%) rename {src => plugins/local}/ao_tc_eff_map/integrals_eff_pot_in_map_slave.irp.f (100%) rename {src => plugins/local}/ao_tc_eff_map/map_integrals_eff_pot.irp.f (100%) rename {src => plugins/local}/ao_tc_eff_map/one_e_1bgauss_grad2.irp.f (100%) rename {src => plugins/local}/ao_tc_eff_map/one_e_1bgauss_lap.irp.f (100%) rename {src => plugins/local}/ao_tc_eff_map/one_e_1bgauss_nonherm.irp.f (100%) rename {src => plugins/local}/ao_tc_eff_map/potential.irp.f (100%) rename {src => plugins/local}/ao_tc_eff_map/providers_ao_eff_pot.irp.f (100%) rename {src => plugins/local}/ao_tc_eff_map/two_e_1bgauss_j1.irp.f (100%) rename {src => plugins/local}/ao_tc_eff_map/two_e_1bgauss_j2.irp.f (100%) rename {src => plugins/local}/ao_tc_eff_map/two_e_ints_gauss.irp.f (100%) rename {src => plugins/local}/ao_tc_eff_map/useful_sub.irp.f (100%) rename {src => plugins/local}/aux_quantities/EZFIO.cfg (100%) rename {src => plugins/local}/aux_quantities/NEED (100%) rename {src => plugins/local}/aux_quantities/README.rst (100%) rename {src => plugins/local}/basis_correction/51.basis_c.bats (100%) rename {src => plugins/local}/basis_correction/NEED (100%) rename {src => plugins/local}/basis_correction/README.rst (100%) rename {src => plugins/local}/basis_correction/TODO (100%) rename {src => plugins/local}/basis_correction/basis_correction.irp.f (100%) rename {src => plugins/local}/basis_correction/eff_xi_based_func.irp.f (100%) rename {src => plugins/local}/basis_correction/pbe_on_top.irp.f (100%) rename {src => plugins/local}/basis_correction/print_routine.irp.f (100%) rename {src => plugins/local}/basis_correction/print_su_pbe_ot.irp.f (100%) rename {src => plugins/local}/basis_correction/weak_corr_func.irp.f (100%) rename {src => plugins/local}/bi_ort_ints/NEED (100%) rename {src => plugins/local}/bi_ort_ints/README.rst (100%) rename {src => plugins/local}/bi_ort_ints/bi_ort_ints.irp.f (100%) rename {src => plugins/local}/bi_ort_ints/biorthog_mo_for_h.irp.f (100%) rename {src => plugins/local}/bi_ort_ints/no_dressing.irp.f (100%) rename {src => plugins/local}/bi_ort_ints/no_dressing_energy.irp.f (100%) rename {src => plugins/local}/bi_ort_ints/no_dressing_naive.irp.f (100%) rename {src => plugins/local}/bi_ort_ints/one_e_bi_ort.irp.f (100%) rename {src => plugins/local}/bi_ort_ints/semi_num_ints_mo.irp.f (100%) rename {src => plugins/local}/bi_ort_ints/three_body_ijm.irp.f (100%) rename {src => plugins/local}/bi_ort_ints/three_body_ijmk.irp.f (100%) rename {src => plugins/local}/bi_ort_ints/three_body_ijmk_n4.irp.f (100%) rename {src => plugins/local}/bi_ort_ints/three_body_ijmk_old.irp.f (100%) rename {src => plugins/local}/bi_ort_ints/three_body_ijmkl.irp.f (100%) rename {src => plugins/local}/bi_ort_ints/three_body_ijmkl_old.irp.f (100%) rename {src => plugins/local}/bi_ort_ints/three_body_ints_bi_ort.irp.f (100%) rename {src => plugins/local}/bi_ort_ints/total_twoe_pot.irp.f (100%) rename {src => plugins/local}/bi_ortho_mos/EZFIO.cfg (100%) rename {src => plugins/local}/bi_ortho_mos/NEED (100%) rename {src => plugins/local}/bi_ortho_mos/bi_density.irp.f (100%) rename {src => plugins/local}/bi_ortho_mos/bi_ort_mos_in_r.irp.f (100%) rename {src => plugins/local}/bi_ortho_mos/grad_bi_ort_mos_in_r.irp.f (100%) rename {src => plugins/local}/bi_ortho_mos/mos_rl.irp.f (100%) rename {src => plugins/local}/bi_ortho_mos/overlap.irp.f (100%) rename {src => plugins/local}/cas_based_on_top/NEED (100%) rename {src => plugins/local}/cas_based_on_top/README.rst (100%) rename {src => plugins/local}/cas_based_on_top/c_i_a_v_mos.irp.f (100%) rename {src => plugins/local}/cas_based_on_top/cas_based_density.irp.f (100%) rename {src => plugins/local}/cas_based_on_top/cas_based_on_top.irp.f (100%) rename {src => plugins/local}/cas_based_on_top/cas_dens_prov.irp.f (100%) rename {src => plugins/local}/cas_based_on_top/cas_dens_rout.irp.f (100%) rename {src => plugins/local}/cas_based_on_top/cas_one_e_rdm.irp.f (100%) rename {src => plugins/local}/cas_based_on_top/eff_spin_dens.irp.f (100%) rename {src => plugins/local}/cas_based_on_top/example.irp.f (100%) rename {src => plugins/local}/cas_based_on_top/on_top_cas_prov.irp.f (100%) rename {src => plugins/local}/cas_based_on_top/on_top_cas_rout.irp.f (100%) rename {src => plugins/local}/cas_based_on_top/on_top_grad.irp.f (100%) rename {src => plugins/local}/cas_based_on_top/two_body_dens_rout.irp.f (100%) rename {src => plugins/local}/casscf_tc_bi/NEED (100%) rename {src => plugins/local}/casscf_tc_bi/det_manip.irp.f (100%) rename {src => plugins/local}/casscf_tc_bi/grad_dm.irp.f (100%) rename {src => plugins/local}/casscf_tc_bi/grad_old.irp.f (100%) rename {src => plugins/local}/casscf_tc_bi/gradient.irp.f (100%) rename {src => plugins/local}/casscf_tc_bi/test_tc_casscf.irp.f (100%) rename {src => plugins/local}/cipsi_tc_bi_ortho/EZFIO.cfg (100%) rename {src => plugins/local}/cipsi_tc_bi_ortho/NEED (100%) rename {src => plugins/local}/cipsi_tc_bi_ortho/cipsi.irp.f (100%) rename {src => plugins/local}/cipsi_tc_bi_ortho/energy.irp.f (100%) rename {src => plugins/local}/cipsi_tc_bi_ortho/environment.irp.f (100%) rename {src => plugins/local}/cipsi_tc_bi_ortho/fock_diag.irp.f (100%) rename {src => plugins/local}/cipsi_tc_bi_ortho/get_d.irp.f (100%) rename {src => plugins/local}/cipsi_tc_bi_ortho/get_d0_good.irp.f (100%) rename {src => plugins/local}/cipsi_tc_bi_ortho/get_d1_good.irp.f (100%) rename {src => plugins/local}/cipsi_tc_bi_ortho/get_d2_good.irp.f (100%) rename {src => plugins/local}/cipsi_tc_bi_ortho/lock_2rdm.irp.f (100%) rename {src => plugins/local}/cipsi_tc_bi_ortho/pouet (100%) rename {src => plugins/local}/cipsi_tc_bi_ortho/pt2.irp.f (100%) rename {src => plugins/local}/cipsi_tc_bi_ortho/pt2_stoch_routines.irp.f (100%) rename {src => plugins/local}/cipsi_tc_bi_ortho/pt2_type.irp.f (100%) rename {src => plugins/local}/cipsi_tc_bi_ortho/run_pt2_slave.irp.f (100%) rename {src => plugins/local}/cipsi_tc_bi_ortho/run_selection_slave.irp.f (100%) rename {src => plugins/local}/cipsi_tc_bi_ortho/selection.irp.f (100%) rename {src => plugins/local}/cipsi_tc_bi_ortho/selection_buffer.irp.f (100%) rename {src => plugins/local}/cipsi_tc_bi_ortho/selection_types.f90 (100%) rename {src => plugins/local}/cipsi_tc_bi_ortho/selection_weight.irp.f (100%) rename {src => plugins/local}/cipsi_tc_bi_ortho/slave_cipsi.irp.f (100%) rename {src => plugins/local}/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f (100%) rename {src => plugins/local}/cipsi_tc_bi_ortho/write_cipsi_json.irp.f (100%) rename {src => plugins/local}/cipsi_tc_bi_ortho/zmq_selection.irp.f (100%) rename {src => plugins/local}/fci_tc_bi/13.fci_tc_bi_ortho.bats (100%) rename {src => plugins/local}/fci_tc_bi/EZFIO.cfg (100%) rename {src => plugins/local}/fci_tc_bi/NEED (100%) rename {src => plugins/local}/fci_tc_bi/class.irp.f (100%) rename {src => plugins/local}/fci_tc_bi/copy_wf.irp.f (100%) rename {src => plugins/local}/fci_tc_bi/diagonalize_ci.irp.f (100%) rename {src => plugins/local}/fci_tc_bi/fci_tc_bi_ortho.irp.f (100%) rename {src => plugins/local}/fci_tc_bi/generators.irp.f (100%) rename {src => plugins/local}/fci_tc_bi/pt2_tc.irp.f (100%) rename {src => plugins/local}/fci_tc_bi/save_energy.irp.f (100%) rename {src => plugins/local}/fci_tc_bi/scripts_fci_tc/CH2.xyz (100%) rename {src => plugins/local}/fci_tc_bi/scripts_fci_tc/FH.xyz (100%) rename {src => plugins/local}/fci_tc_bi/scripts_fci_tc/extract_tables.sh (100%) rename {src => plugins/local}/fci_tc_bi/scripts_fci_tc/h2o.sh (100%) rename {src => plugins/local}/fci_tc_bi/scripts_fci_tc/h2o.xyz (100%) rename {src => plugins/local}/fci_tc_bi/scripts_fci_tc/script.sh (100%) rename {src => plugins/local}/fci_tc_bi/selectors.irp.f (100%) rename {src => plugins/local}/fci_tc_bi/zmq.irp.f (100%) rename {src => plugins/local}/jastrow/EZFIO.cfg (100%) rename {src => plugins/local}/jastrow/NEED (100%) rename {src => plugins/local}/jastrow/README.md (100%) rename {src => plugins/local}/mo_localization/84.mo_localization.bats (100%) rename {src => plugins/local}/mo_localization/EZFIO.cfg (100%) rename {src => plugins/local}/mo_localization/NEED (100%) rename {src => plugins/local}/mo_localization/README.md (100%) rename {src => plugins/local}/mo_localization/break_spatial_sym.irp.f (100%) rename {src => plugins/local}/mo_localization/debug_gradient_loc.irp.f (100%) rename {src => plugins/local}/mo_localization/debug_hessian_loc.irp.f (100%) rename {src => plugins/local}/mo_localization/kick_the_mos.irp.f (100%) rename {src => plugins/local}/mo_localization/localization.irp.f (100%) rename {src => plugins/local}/mo_localization/localization_sub.irp.f (100%) rename {src => plugins/local}/mo_localization/org/TANGLE_org_mode.sh (100%) rename {src => plugins/local}/mo_localization/org/break_spatial_sym.org (100%) rename {src => plugins/local}/mo_localization/org/debug_gradient_loc.org (100%) rename {src => plugins/local}/mo_localization/org/debug_hessian_loc.org (100%) rename {src => plugins/local}/mo_localization/org/kick_the_mos.org (100%) rename {src => plugins/local}/mo_localization/org/localization.org (100%) rename {src => plugins/local}/mu_of_r/EZFIO.cfg (100%) rename {src => plugins/local}/mu_of_r/NEED (100%) rename {src => plugins/local}/mu_of_r/README.rst (100%) rename {src => plugins/local}/mu_of_r/basis_def.irp.f (100%) rename {src => plugins/local}/mu_of_r/example.irp.f (100%) rename {src => plugins/local}/mu_of_r/f_hf_utils.irp.f (100%) rename {src => plugins/local}/mu_of_r/f_psi_i_a_v_utils.irp.f (100%) rename {src => plugins/local}/mu_of_r/f_psi_old.irp.f (100%) rename {src => plugins/local}/mu_of_r/f_psi_utils.irp.f (100%) rename {src => plugins/local}/mu_of_r/f_val_general.irp.f (100%) rename {src => plugins/local}/mu_of_r/mu_of_r_conditions.irp.f (100%) rename {src => plugins/local}/mu_of_r/test_proj_op.irp.f (100%) rename {src => plugins/local}/non_h_ints_mu/NEED (100%) rename {src => plugins/local}/non_h_ints_mu/README.rst (100%) rename {src => plugins/local}/non_h_ints_mu/debug_fit.irp.f (100%) rename {src => plugins/local}/non_h_ints_mu/debug_integ_jmu_modif.irp.f (100%) rename {src => plugins/local}/non_h_ints_mu/grad_squared.irp.f (100%) rename {src => plugins/local}/non_h_ints_mu/grad_squared_manu.irp.f (100%) rename {src => plugins/local}/non_h_ints_mu/grad_tc_int.irp.f (100%) rename {src => plugins/local}/non_h_ints_mu/j12_nucl_utils.irp.f (100%) rename {src => plugins/local}/non_h_ints_mu/jast_deriv.irp.f (100%) rename {src => plugins/local}/non_h_ints_mu/jast_deriv_utils.irp.f (100%) rename {src => plugins/local}/non_h_ints_mu/jast_deriv_utils_vect.irp.f (100%) rename {src => plugins/local}/non_h_ints_mu/new_grad_tc.irp.f (100%) rename {src => plugins/local}/non_h_ints_mu/new_grad_tc_manu.irp.f (100%) rename {src => plugins/local}/non_h_ints_mu/numerical_integ.irp.f (100%) rename {src => plugins/local}/non_h_ints_mu/plot_mu_of_r.irp.f (100%) rename {src => plugins/local}/non_h_ints_mu/qmckl.irp.f (100%) rename {src => plugins/local}/non_h_ints_mu/tc_integ_an.irp.f (100%) rename {src => plugins/local}/non_h_ints_mu/tc_integ_num.irp.f (100%) rename {src => plugins/local}/non_h_ints_mu/test_non_h_ints.irp.f (100%) rename {src => plugins/local}/non_h_ints_mu/total_tc_int.irp.f (100%) rename {src => plugins/local}/non_hermit_dav/NEED (100%) rename {src => plugins/local}/non_hermit_dav/biorthog.irp.f (100%) rename {src => plugins/local}/non_hermit_dav/gram_schmit.irp.f (100%) rename {src => plugins/local}/non_hermit_dav/htilde_mat.irp.f (100%) rename {src => plugins/local}/non_hermit_dav/lapack_diag_non_hermit.irp.f (100%) rename {src => plugins/local}/non_hermit_dav/new_routines.irp.f (100%) rename {src => plugins/local}/non_hermit_dav/project.irp.f (100%) rename {src => plugins/local}/non_hermit_dav/utils.irp.f (100%) rename {src => plugins/local}/ortho_three_e_ints/NEED (100%) rename {src => plugins/local}/ortho_three_e_ints/io_6_index_tensor.irp.f (100%) rename {src => plugins/local}/ortho_three_e_ints/mu_j_ints_usual_mos.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/31.tc_bi_ortho.bats (100%) rename {src => plugins/local}/tc_bi_ortho/EZFIO.cfg (100%) rename {src => plugins/local}/tc_bi_ortho/NEED (100%) rename {src => plugins/local}/tc_bi_ortho/compute_deltamu_right.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/dav_h_tc_s2.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/dressing_vectors_lr.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/e_corr_bi_ortho.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/h_biortho.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/h_mat_triple.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/h_tc_bi_ortho_psi.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/h_tc_s2_u0.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/h_tc_u0.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/normal_ordered.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/normal_ordered_contractions.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/normal_ordered_old.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/normal_ordered_v0.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/print_he_tc_energy.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/print_tc_dump.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/print_tc_energy.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/print_tc_spin_dens.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/print_tc_var.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/print_tc_wf.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/psi_det_tc_sorted.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/psi_left_qmc.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/psi_r_l_prov.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/pt2_tc_cisd.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/save_bitcpsileft_for_qmcchem.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/select_dets_bi_ortho.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/slater_tc_3e_slow.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/slater_tc_opt.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/slater_tc_opt_diag.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/slater_tc_opt_double.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/slater_tc_opt_single.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/slater_tc_slow.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/spin_mulliken.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/symmetrized_3_e_int.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/symmetrized_3_e_int_prov.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/tc_bi_ortho.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/tc_bi_ortho_prop.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/tc_cisd_sc2.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/tc_cisd_sc2_utils.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/tc_h_eigvectors.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/tc_hmat.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/tc_natorb.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/tc_prop.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/tc_som.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/tc_utils.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/test_natorb.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/test_normal_order.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/test_s2_tc.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/test_spin_dens.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/test_tc_bi_ortho.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/test_tc_fock.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/test_tc_two_rdm.irp.f (100%) rename {src => plugins/local}/tc_bi_ortho/two_rdm_naive.irp.f (100%) rename {src => plugins/local}/tc_keywords/EZFIO.cfg (100%) rename {src => plugins/local}/tc_keywords/NEED (100%) rename {src => plugins/local}/tc_keywords/j1b_pen.irp.f (100%) rename {src => plugins/local}/tc_keywords/tc_keywords.irp.f (100%) rename {src => plugins/local}/tc_scf/11.tc_scf.bats (100%) rename {src => plugins/local}/tc_scf/EZFIO.cfg (100%) rename {src => plugins/local}/tc_scf/NEED (100%) rename {src => plugins/local}/tc_scf/combine_lr_tcscf.irp.f (100%) rename {src => plugins/local}/tc_scf/diago_bi_ort_tcfock.irp.f (100%) rename {src => plugins/local}/tc_scf/diago_vartcfock.irp.f (100%) rename {src => plugins/local}/tc_scf/diis_tcscf.irp.f (100%) rename {src => plugins/local}/tc_scf/fock_3e_bi_ortho_cs.irp.f (100%) rename {src => plugins/local}/tc_scf/fock_3e_bi_ortho_os.irp.f (100%) rename {src => plugins/local}/tc_scf/fock_3e_bi_ortho_uhf.irp.f (100%) rename {src => plugins/local}/tc_scf/fock_3e_bi_ortho_uhf_old.irp.f (100%) rename {src => plugins/local}/tc_scf/fock_hermit.irp.f (100%) rename {src => plugins/local}/tc_scf/fock_tc.irp.f (100%) rename {src => plugins/local}/tc_scf/fock_tc_mo_tot.irp.f (100%) rename {src => plugins/local}/tc_scf/fock_three_bi_ortho.irp.f (100%) rename {src => plugins/local}/tc_scf/fock_three_hermit.irp.f (100%) rename {src => plugins/local}/tc_scf/fock_vartc.irp.f (100%) rename {src => plugins/local}/tc_scf/integrals_in_r_stuff.irp.f (100%) rename {src => plugins/local}/tc_scf/minimize_tc_angles.irp.f (100%) rename {src => plugins/local}/tc_scf/molden_lr_mos.irp.f (100%) rename {src => plugins/local}/tc_scf/print_fit_param.irp.f (100%) rename {src => plugins/local}/tc_scf/print_tcscf_energy.irp.f (100%) rename {src => plugins/local}/tc_scf/rh_tcscf_diis.irp.f (100%) rename {src => plugins/local}/tc_scf/rh_tcscf_simple.irp.f (100%) rename {src => plugins/local}/tc_scf/rh_vartcscf_simple.irp.f (100%) rename {src => plugins/local}/tc_scf/rotate_tcscf_orbitals.irp.f (100%) rename {src => plugins/local}/tc_scf/routines_rotates.irp.f (100%) rename {src => plugins/local}/tc_scf/tc_petermann_factor.irp.f (100%) rename {src => plugins/local}/tc_scf/tc_scf.irp.f (100%) rename {src => plugins/local}/tc_scf/tc_scf_dm.irp.f (100%) rename {src => plugins/local}/tc_scf/tc_scf_energy.irp.f (100%) rename {src => plugins/local}/tc_scf/tcscf_energy_naive.irp.f (100%) rename {src => plugins/local}/tc_scf/test_int.irp.f (100%) rename {src => plugins/local}/tc_scf/three_e_energy_bi_ortho.irp.f (100%) rename {src => plugins/local}/utils_trust_region/EZFIO.cfg (100%) rename {src => plugins/local}/utils_trust_region/NEED (100%) rename {src => plugins/local}/utils_trust_region/README.md (100%) rename {src => plugins/local}/utils_trust_region/algo_trust.irp.f (100%) rename {src => plugins/local}/utils_trust_region/apply_mo_rotation.irp.f (100%) rename {src => plugins/local}/utils_trust_region/mat_to_vec_index.irp.f (100%) rename {src => plugins/local}/utils_trust_region/org/TANGLE_org_mode.sh (100%) rename {src => plugins/local}/utils_trust_region/org/algo_trust.org (100%) rename {src => plugins/local}/utils_trust_region/org/apply_mo_rotation.org (100%) rename {src => plugins/local}/utils_trust_region/org/mat_to_vec_index.org (100%) rename {src => plugins/local}/utils_trust_region/org/rotation_matrix.org (100%) rename {src => plugins/local}/utils_trust_region/org/rotation_matrix_iterative.org (100%) rename {src => plugins/local}/utils_trust_region/org/sub_to_full_rotation_matrix.org (100%) rename {src => plugins/local}/utils_trust_region/org/trust_region_expected_e.org (100%) rename {src => plugins/local}/utils_trust_region/org/trust_region_optimal_lambda.org (100%) rename {src => plugins/local}/utils_trust_region/org/trust_region_rho.org (100%) rename {src => plugins/local}/utils_trust_region/org/trust_region_step.org (100%) rename {src => plugins/local}/utils_trust_region/org/vec_to_mat_index.org (100%) rename {src => plugins/local}/utils_trust_region/org/vec_to_mat_v2.org (100%) rename {src => plugins/local}/utils_trust_region/pi.h (100%) rename {src => plugins/local}/utils_trust_region/rotation_matrix.irp.f (100%) rename {src => plugins/local}/utils_trust_region/rotation_matrix_iterative.irp.f (100%) rename {src => plugins/local}/utils_trust_region/sub_to_full_rotation_matrix.irp.f (100%) rename {src => plugins/local}/utils_trust_region/trust_region_expected_e.irp.f (100%) rename {src => plugins/local}/utils_trust_region/trust_region_optimal_lambda.irp.f (100%) rename {src => plugins/local}/utils_trust_region/trust_region_rho.irp.f (100%) rename {src => plugins/local}/utils_trust_region/trust_region_step.irp.f (100%) rename {src => plugins/local}/utils_trust_region/vec_to_mat_index.irp.f (100%) rename {src => plugins/local}/utils_trust_region/vec_to_mat_v2.irp.f (100%) diff --git a/plugins/.gitignore b/plugins/.gitignore index 241e560d..8b137891 100644 --- a/plugins/.gitignore +++ b/plugins/.gitignore @@ -1,2 +1 @@ -* diff --git a/src/ao_many_one_e_ints/NEED b/plugins/local/ao_many_one_e_ints/NEED similarity index 100% rename from src/ao_many_one_e_ints/NEED rename to plugins/local/ao_many_one_e_ints/NEED diff --git a/src/ao_many_one_e_ints/README.rst b/plugins/local/ao_many_one_e_ints/README.rst similarity index 100% rename from src/ao_many_one_e_ints/README.rst rename to plugins/local/ao_many_one_e_ints/README.rst diff --git a/src/ao_many_one_e_ints/ao_erf_gauss.irp.f b/plugins/local/ao_many_one_e_ints/ao_erf_gauss.irp.f similarity index 100% rename from src/ao_many_one_e_ints/ao_erf_gauss.irp.f rename to plugins/local/ao_many_one_e_ints/ao_erf_gauss.irp.f diff --git a/src/ao_many_one_e_ints/ao_erf_gauss_grad.irp.f b/plugins/local/ao_many_one_e_ints/ao_erf_gauss_grad.irp.f similarity index 100% rename from src/ao_many_one_e_ints/ao_erf_gauss_grad.irp.f rename to plugins/local/ao_many_one_e_ints/ao_erf_gauss_grad.irp.f diff --git a/src/ao_many_one_e_ints/ao_gaus_gauss.irp.f b/plugins/local/ao_many_one_e_ints/ao_gaus_gauss.irp.f similarity index 100% rename from src/ao_many_one_e_ints/ao_gaus_gauss.irp.f rename to plugins/local/ao_many_one_e_ints/ao_gaus_gauss.irp.f diff --git a/src/ao_many_one_e_ints/fit_slat_gauss.irp.f b/plugins/local/ao_many_one_e_ints/fit_slat_gauss.irp.f similarity index 100% rename from src/ao_many_one_e_ints/fit_slat_gauss.irp.f rename to plugins/local/ao_many_one_e_ints/fit_slat_gauss.irp.f diff --git a/src/ao_many_one_e_ints/grad2_jmu_manu.irp.f b/plugins/local/ao_many_one_e_ints/grad2_jmu_manu.irp.f similarity index 100% rename from src/ao_many_one_e_ints/grad2_jmu_manu.irp.f rename to plugins/local/ao_many_one_e_ints/grad2_jmu_manu.irp.f diff --git a/src/ao_many_one_e_ints/grad2_jmu_modif.irp.f b/plugins/local/ao_many_one_e_ints/grad2_jmu_modif.irp.f similarity index 100% rename from src/ao_many_one_e_ints/grad2_jmu_modif.irp.f rename to plugins/local/ao_many_one_e_ints/grad2_jmu_modif.irp.f diff --git a/src/ao_many_one_e_ints/grad2_jmu_modif_vect.irp.f b/plugins/local/ao_many_one_e_ints/grad2_jmu_modif_vect.irp.f similarity index 100% rename from src/ao_many_one_e_ints/grad2_jmu_modif_vect.irp.f rename to plugins/local/ao_many_one_e_ints/grad2_jmu_modif_vect.irp.f diff --git a/src/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f b/plugins/local/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f similarity index 100% rename from src/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f rename to plugins/local/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f diff --git a/src/ao_many_one_e_ints/grad_lapl_jmu_modif.irp.f b/plugins/local/ao_many_one_e_ints/grad_lapl_jmu_modif.irp.f similarity index 100% rename from src/ao_many_one_e_ints/grad_lapl_jmu_modif.irp.f rename to plugins/local/ao_many_one_e_ints/grad_lapl_jmu_modif.irp.f diff --git a/src/ao_many_one_e_ints/grad_related_ints.irp.f b/plugins/local/ao_many_one_e_ints/grad_related_ints.irp.f similarity index 100% rename from src/ao_many_one_e_ints/grad_related_ints.irp.f rename to plugins/local/ao_many_one_e_ints/grad_related_ints.irp.f diff --git a/src/ao_many_one_e_ints/list_grid.irp.f b/plugins/local/ao_many_one_e_ints/list_grid.irp.f similarity index 100% rename from src/ao_many_one_e_ints/list_grid.irp.f rename to plugins/local/ao_many_one_e_ints/list_grid.irp.f diff --git a/src/ao_many_one_e_ints/listj1b.irp.f b/plugins/local/ao_many_one_e_ints/listj1b.irp.f similarity index 100% rename from src/ao_many_one_e_ints/listj1b.irp.f rename to plugins/local/ao_many_one_e_ints/listj1b.irp.f diff --git a/src/ao_many_one_e_ints/listj1b_sorted.irp.f b/plugins/local/ao_many_one_e_ints/listj1b_sorted.irp.f similarity index 100% rename from src/ao_many_one_e_ints/listj1b_sorted.irp.f rename to plugins/local/ao_many_one_e_ints/listj1b_sorted.irp.f diff --git a/src/ao_many_one_e_ints/prim_int_erf_gauss.irp.f b/plugins/local/ao_many_one_e_ints/prim_int_erf_gauss.irp.f similarity index 100% rename from src/ao_many_one_e_ints/prim_int_erf_gauss.irp.f rename to plugins/local/ao_many_one_e_ints/prim_int_erf_gauss.irp.f diff --git a/src/ao_many_one_e_ints/prim_int_gauss_gauss.irp.f b/plugins/local/ao_many_one_e_ints/prim_int_gauss_gauss.irp.f similarity index 100% rename from src/ao_many_one_e_ints/prim_int_gauss_gauss.irp.f rename to plugins/local/ao_many_one_e_ints/prim_int_gauss_gauss.irp.f diff --git a/src/ao_many_one_e_ints/stg_gauss_int.irp.f b/plugins/local/ao_many_one_e_ints/stg_gauss_int.irp.f similarity index 100% rename from src/ao_many_one_e_ints/stg_gauss_int.irp.f rename to plugins/local/ao_many_one_e_ints/stg_gauss_int.irp.f diff --git a/src/ao_many_one_e_ints/taylor_exp.irp.f b/plugins/local/ao_many_one_e_ints/taylor_exp.irp.f similarity index 100% rename from src/ao_many_one_e_ints/taylor_exp.irp.f rename to plugins/local/ao_many_one_e_ints/taylor_exp.irp.f diff --git a/src/ao_many_one_e_ints/xyz_grad_xyz_ao_pol.irp.f b/plugins/local/ao_many_one_e_ints/xyz_grad_xyz_ao_pol.irp.f similarity index 100% rename from src/ao_many_one_e_ints/xyz_grad_xyz_ao_pol.irp.f rename to plugins/local/ao_many_one_e_ints/xyz_grad_xyz_ao_pol.irp.f diff --git a/src/ao_tc_eff_map/NEED b/plugins/local/ao_tc_eff_map/NEED similarity index 100% rename from src/ao_tc_eff_map/NEED rename to plugins/local/ao_tc_eff_map/NEED diff --git a/src/ao_tc_eff_map/README.rst b/plugins/local/ao_tc_eff_map/README.rst similarity index 100% rename from src/ao_tc_eff_map/README.rst rename to plugins/local/ao_tc_eff_map/README.rst diff --git a/src/ao_tc_eff_map/compute_ints_eff_pot.irp.f b/plugins/local/ao_tc_eff_map/compute_ints_eff_pot.irp.f similarity index 100% rename from src/ao_tc_eff_map/compute_ints_eff_pot.irp.f rename to plugins/local/ao_tc_eff_map/compute_ints_eff_pot.irp.f diff --git a/src/ao_tc_eff_map/fit_j.irp.f b/plugins/local/ao_tc_eff_map/fit_j.irp.f similarity index 100% rename from src/ao_tc_eff_map/fit_j.irp.f rename to plugins/local/ao_tc_eff_map/fit_j.irp.f diff --git a/src/ao_tc_eff_map/integrals_eff_pot_in_map_slave.irp.f b/plugins/local/ao_tc_eff_map/integrals_eff_pot_in_map_slave.irp.f similarity index 100% rename from src/ao_tc_eff_map/integrals_eff_pot_in_map_slave.irp.f rename to plugins/local/ao_tc_eff_map/integrals_eff_pot_in_map_slave.irp.f diff --git a/src/ao_tc_eff_map/map_integrals_eff_pot.irp.f b/plugins/local/ao_tc_eff_map/map_integrals_eff_pot.irp.f similarity index 100% rename from src/ao_tc_eff_map/map_integrals_eff_pot.irp.f rename to plugins/local/ao_tc_eff_map/map_integrals_eff_pot.irp.f diff --git a/src/ao_tc_eff_map/one_e_1bgauss_grad2.irp.f b/plugins/local/ao_tc_eff_map/one_e_1bgauss_grad2.irp.f similarity index 100% rename from src/ao_tc_eff_map/one_e_1bgauss_grad2.irp.f rename to plugins/local/ao_tc_eff_map/one_e_1bgauss_grad2.irp.f diff --git a/src/ao_tc_eff_map/one_e_1bgauss_lap.irp.f b/plugins/local/ao_tc_eff_map/one_e_1bgauss_lap.irp.f similarity index 100% rename from src/ao_tc_eff_map/one_e_1bgauss_lap.irp.f rename to plugins/local/ao_tc_eff_map/one_e_1bgauss_lap.irp.f diff --git a/src/ao_tc_eff_map/one_e_1bgauss_nonherm.irp.f b/plugins/local/ao_tc_eff_map/one_e_1bgauss_nonherm.irp.f similarity index 100% rename from src/ao_tc_eff_map/one_e_1bgauss_nonherm.irp.f rename to plugins/local/ao_tc_eff_map/one_e_1bgauss_nonherm.irp.f diff --git a/src/ao_tc_eff_map/potential.irp.f b/plugins/local/ao_tc_eff_map/potential.irp.f similarity index 100% rename from src/ao_tc_eff_map/potential.irp.f rename to plugins/local/ao_tc_eff_map/potential.irp.f diff --git a/src/ao_tc_eff_map/providers_ao_eff_pot.irp.f b/plugins/local/ao_tc_eff_map/providers_ao_eff_pot.irp.f similarity index 100% rename from src/ao_tc_eff_map/providers_ao_eff_pot.irp.f rename to plugins/local/ao_tc_eff_map/providers_ao_eff_pot.irp.f diff --git a/src/ao_tc_eff_map/two_e_1bgauss_j1.irp.f b/plugins/local/ao_tc_eff_map/two_e_1bgauss_j1.irp.f similarity index 100% rename from src/ao_tc_eff_map/two_e_1bgauss_j1.irp.f rename to plugins/local/ao_tc_eff_map/two_e_1bgauss_j1.irp.f diff --git a/src/ao_tc_eff_map/two_e_1bgauss_j2.irp.f b/plugins/local/ao_tc_eff_map/two_e_1bgauss_j2.irp.f similarity index 100% rename from src/ao_tc_eff_map/two_e_1bgauss_j2.irp.f rename to plugins/local/ao_tc_eff_map/two_e_1bgauss_j2.irp.f diff --git a/src/ao_tc_eff_map/two_e_ints_gauss.irp.f b/plugins/local/ao_tc_eff_map/two_e_ints_gauss.irp.f similarity index 100% rename from src/ao_tc_eff_map/two_e_ints_gauss.irp.f rename to plugins/local/ao_tc_eff_map/two_e_ints_gauss.irp.f diff --git a/src/ao_tc_eff_map/useful_sub.irp.f b/plugins/local/ao_tc_eff_map/useful_sub.irp.f similarity index 100% rename from src/ao_tc_eff_map/useful_sub.irp.f rename to plugins/local/ao_tc_eff_map/useful_sub.irp.f diff --git a/src/aux_quantities/EZFIO.cfg b/plugins/local/aux_quantities/EZFIO.cfg similarity index 100% rename from src/aux_quantities/EZFIO.cfg rename to plugins/local/aux_quantities/EZFIO.cfg diff --git a/src/aux_quantities/NEED b/plugins/local/aux_quantities/NEED similarity index 100% rename from src/aux_quantities/NEED rename to plugins/local/aux_quantities/NEED diff --git a/src/aux_quantities/README.rst b/plugins/local/aux_quantities/README.rst similarity index 100% rename from src/aux_quantities/README.rst rename to plugins/local/aux_quantities/README.rst diff --git a/src/basis_correction/51.basis_c.bats b/plugins/local/basis_correction/51.basis_c.bats similarity index 100% rename from src/basis_correction/51.basis_c.bats rename to plugins/local/basis_correction/51.basis_c.bats diff --git a/src/basis_correction/NEED b/plugins/local/basis_correction/NEED similarity index 100% rename from src/basis_correction/NEED rename to plugins/local/basis_correction/NEED diff --git a/src/basis_correction/README.rst b/plugins/local/basis_correction/README.rst similarity index 100% rename from src/basis_correction/README.rst rename to plugins/local/basis_correction/README.rst diff --git a/src/basis_correction/TODO b/plugins/local/basis_correction/TODO similarity index 100% rename from src/basis_correction/TODO rename to plugins/local/basis_correction/TODO diff --git a/src/basis_correction/basis_correction.irp.f b/plugins/local/basis_correction/basis_correction.irp.f similarity index 100% rename from src/basis_correction/basis_correction.irp.f rename to plugins/local/basis_correction/basis_correction.irp.f diff --git a/src/basis_correction/eff_xi_based_func.irp.f b/plugins/local/basis_correction/eff_xi_based_func.irp.f similarity index 100% rename from src/basis_correction/eff_xi_based_func.irp.f rename to plugins/local/basis_correction/eff_xi_based_func.irp.f diff --git a/src/basis_correction/pbe_on_top.irp.f b/plugins/local/basis_correction/pbe_on_top.irp.f similarity index 100% rename from src/basis_correction/pbe_on_top.irp.f rename to plugins/local/basis_correction/pbe_on_top.irp.f diff --git a/src/basis_correction/print_routine.irp.f b/plugins/local/basis_correction/print_routine.irp.f similarity index 100% rename from src/basis_correction/print_routine.irp.f rename to plugins/local/basis_correction/print_routine.irp.f diff --git a/src/basis_correction/print_su_pbe_ot.irp.f b/plugins/local/basis_correction/print_su_pbe_ot.irp.f similarity index 100% rename from src/basis_correction/print_su_pbe_ot.irp.f rename to plugins/local/basis_correction/print_su_pbe_ot.irp.f diff --git a/src/basis_correction/weak_corr_func.irp.f b/plugins/local/basis_correction/weak_corr_func.irp.f similarity index 100% rename from src/basis_correction/weak_corr_func.irp.f rename to plugins/local/basis_correction/weak_corr_func.irp.f diff --git a/src/bi_ort_ints/NEED b/plugins/local/bi_ort_ints/NEED similarity index 100% rename from src/bi_ort_ints/NEED rename to plugins/local/bi_ort_ints/NEED diff --git a/src/bi_ort_ints/README.rst b/plugins/local/bi_ort_ints/README.rst similarity index 100% rename from src/bi_ort_ints/README.rst rename to plugins/local/bi_ort_ints/README.rst diff --git a/src/bi_ort_ints/bi_ort_ints.irp.f b/plugins/local/bi_ort_ints/bi_ort_ints.irp.f similarity index 100% rename from src/bi_ort_ints/bi_ort_ints.irp.f rename to plugins/local/bi_ort_ints/bi_ort_ints.irp.f diff --git a/src/bi_ort_ints/biorthog_mo_for_h.irp.f b/plugins/local/bi_ort_ints/biorthog_mo_for_h.irp.f similarity index 100% rename from src/bi_ort_ints/biorthog_mo_for_h.irp.f rename to plugins/local/bi_ort_ints/biorthog_mo_for_h.irp.f diff --git a/src/bi_ort_ints/no_dressing.irp.f b/plugins/local/bi_ort_ints/no_dressing.irp.f similarity index 100% rename from src/bi_ort_ints/no_dressing.irp.f rename to plugins/local/bi_ort_ints/no_dressing.irp.f diff --git a/src/bi_ort_ints/no_dressing_energy.irp.f b/plugins/local/bi_ort_ints/no_dressing_energy.irp.f similarity index 100% rename from src/bi_ort_ints/no_dressing_energy.irp.f rename to plugins/local/bi_ort_ints/no_dressing_energy.irp.f diff --git a/src/bi_ort_ints/no_dressing_naive.irp.f b/plugins/local/bi_ort_ints/no_dressing_naive.irp.f similarity index 100% rename from src/bi_ort_ints/no_dressing_naive.irp.f rename to plugins/local/bi_ort_ints/no_dressing_naive.irp.f diff --git a/src/bi_ort_ints/one_e_bi_ort.irp.f b/plugins/local/bi_ort_ints/one_e_bi_ort.irp.f similarity index 100% rename from src/bi_ort_ints/one_e_bi_ort.irp.f rename to plugins/local/bi_ort_ints/one_e_bi_ort.irp.f diff --git a/src/bi_ort_ints/semi_num_ints_mo.irp.f b/plugins/local/bi_ort_ints/semi_num_ints_mo.irp.f similarity index 100% rename from src/bi_ort_ints/semi_num_ints_mo.irp.f rename to plugins/local/bi_ort_ints/semi_num_ints_mo.irp.f diff --git a/src/bi_ort_ints/three_body_ijm.irp.f b/plugins/local/bi_ort_ints/three_body_ijm.irp.f similarity index 100% rename from src/bi_ort_ints/three_body_ijm.irp.f rename to plugins/local/bi_ort_ints/three_body_ijm.irp.f diff --git a/src/bi_ort_ints/three_body_ijmk.irp.f b/plugins/local/bi_ort_ints/three_body_ijmk.irp.f similarity index 100% rename from src/bi_ort_ints/three_body_ijmk.irp.f rename to plugins/local/bi_ort_ints/three_body_ijmk.irp.f diff --git a/src/bi_ort_ints/three_body_ijmk_n4.irp.f b/plugins/local/bi_ort_ints/three_body_ijmk_n4.irp.f similarity index 100% rename from src/bi_ort_ints/three_body_ijmk_n4.irp.f rename to plugins/local/bi_ort_ints/three_body_ijmk_n4.irp.f diff --git a/src/bi_ort_ints/three_body_ijmk_old.irp.f b/plugins/local/bi_ort_ints/three_body_ijmk_old.irp.f similarity index 100% rename from src/bi_ort_ints/three_body_ijmk_old.irp.f rename to plugins/local/bi_ort_ints/three_body_ijmk_old.irp.f diff --git a/src/bi_ort_ints/three_body_ijmkl.irp.f b/plugins/local/bi_ort_ints/three_body_ijmkl.irp.f similarity index 100% rename from src/bi_ort_ints/three_body_ijmkl.irp.f rename to plugins/local/bi_ort_ints/three_body_ijmkl.irp.f diff --git a/src/bi_ort_ints/three_body_ijmkl_old.irp.f b/plugins/local/bi_ort_ints/three_body_ijmkl_old.irp.f similarity index 100% rename from src/bi_ort_ints/three_body_ijmkl_old.irp.f rename to plugins/local/bi_ort_ints/three_body_ijmkl_old.irp.f diff --git a/src/bi_ort_ints/three_body_ints_bi_ort.irp.f b/plugins/local/bi_ort_ints/three_body_ints_bi_ort.irp.f similarity index 100% rename from src/bi_ort_ints/three_body_ints_bi_ort.irp.f rename to plugins/local/bi_ort_ints/three_body_ints_bi_ort.irp.f diff --git a/src/bi_ort_ints/total_twoe_pot.irp.f b/plugins/local/bi_ort_ints/total_twoe_pot.irp.f similarity index 100% rename from src/bi_ort_ints/total_twoe_pot.irp.f rename to plugins/local/bi_ort_ints/total_twoe_pot.irp.f diff --git a/src/bi_ortho_mos/EZFIO.cfg b/plugins/local/bi_ortho_mos/EZFIO.cfg similarity index 100% rename from src/bi_ortho_mos/EZFIO.cfg rename to plugins/local/bi_ortho_mos/EZFIO.cfg diff --git a/src/bi_ortho_mos/NEED b/plugins/local/bi_ortho_mos/NEED similarity index 100% rename from src/bi_ortho_mos/NEED rename to plugins/local/bi_ortho_mos/NEED diff --git a/src/bi_ortho_mos/bi_density.irp.f b/plugins/local/bi_ortho_mos/bi_density.irp.f similarity index 100% rename from src/bi_ortho_mos/bi_density.irp.f rename to plugins/local/bi_ortho_mos/bi_density.irp.f diff --git a/src/bi_ortho_mos/bi_ort_mos_in_r.irp.f b/plugins/local/bi_ortho_mos/bi_ort_mos_in_r.irp.f similarity index 100% rename from src/bi_ortho_mos/bi_ort_mos_in_r.irp.f rename to plugins/local/bi_ortho_mos/bi_ort_mos_in_r.irp.f diff --git a/src/bi_ortho_mos/grad_bi_ort_mos_in_r.irp.f b/plugins/local/bi_ortho_mos/grad_bi_ort_mos_in_r.irp.f similarity index 100% rename from src/bi_ortho_mos/grad_bi_ort_mos_in_r.irp.f rename to plugins/local/bi_ortho_mos/grad_bi_ort_mos_in_r.irp.f diff --git a/src/bi_ortho_mos/mos_rl.irp.f b/plugins/local/bi_ortho_mos/mos_rl.irp.f similarity index 100% rename from src/bi_ortho_mos/mos_rl.irp.f rename to plugins/local/bi_ortho_mos/mos_rl.irp.f diff --git a/src/bi_ortho_mos/overlap.irp.f b/plugins/local/bi_ortho_mos/overlap.irp.f similarity index 100% rename from src/bi_ortho_mos/overlap.irp.f rename to plugins/local/bi_ortho_mos/overlap.irp.f diff --git a/src/cas_based_on_top/NEED b/plugins/local/cas_based_on_top/NEED similarity index 100% rename from src/cas_based_on_top/NEED rename to plugins/local/cas_based_on_top/NEED diff --git a/src/cas_based_on_top/README.rst b/plugins/local/cas_based_on_top/README.rst similarity index 100% rename from src/cas_based_on_top/README.rst rename to plugins/local/cas_based_on_top/README.rst diff --git a/src/cas_based_on_top/c_i_a_v_mos.irp.f b/plugins/local/cas_based_on_top/c_i_a_v_mos.irp.f similarity index 100% rename from src/cas_based_on_top/c_i_a_v_mos.irp.f rename to plugins/local/cas_based_on_top/c_i_a_v_mos.irp.f diff --git a/src/cas_based_on_top/cas_based_density.irp.f b/plugins/local/cas_based_on_top/cas_based_density.irp.f similarity index 100% rename from src/cas_based_on_top/cas_based_density.irp.f rename to plugins/local/cas_based_on_top/cas_based_density.irp.f diff --git a/src/cas_based_on_top/cas_based_on_top.irp.f b/plugins/local/cas_based_on_top/cas_based_on_top.irp.f similarity index 100% rename from src/cas_based_on_top/cas_based_on_top.irp.f rename to plugins/local/cas_based_on_top/cas_based_on_top.irp.f diff --git a/src/cas_based_on_top/cas_dens_prov.irp.f b/plugins/local/cas_based_on_top/cas_dens_prov.irp.f similarity index 100% rename from src/cas_based_on_top/cas_dens_prov.irp.f rename to plugins/local/cas_based_on_top/cas_dens_prov.irp.f diff --git a/src/cas_based_on_top/cas_dens_rout.irp.f b/plugins/local/cas_based_on_top/cas_dens_rout.irp.f similarity index 100% rename from src/cas_based_on_top/cas_dens_rout.irp.f rename to plugins/local/cas_based_on_top/cas_dens_rout.irp.f diff --git a/src/cas_based_on_top/cas_one_e_rdm.irp.f b/plugins/local/cas_based_on_top/cas_one_e_rdm.irp.f similarity index 100% rename from src/cas_based_on_top/cas_one_e_rdm.irp.f rename to plugins/local/cas_based_on_top/cas_one_e_rdm.irp.f diff --git a/src/cas_based_on_top/eff_spin_dens.irp.f b/plugins/local/cas_based_on_top/eff_spin_dens.irp.f similarity index 100% rename from src/cas_based_on_top/eff_spin_dens.irp.f rename to plugins/local/cas_based_on_top/eff_spin_dens.irp.f diff --git a/src/cas_based_on_top/example.irp.f b/plugins/local/cas_based_on_top/example.irp.f similarity index 100% rename from src/cas_based_on_top/example.irp.f rename to plugins/local/cas_based_on_top/example.irp.f diff --git a/src/cas_based_on_top/on_top_cas_prov.irp.f b/plugins/local/cas_based_on_top/on_top_cas_prov.irp.f similarity index 100% rename from src/cas_based_on_top/on_top_cas_prov.irp.f rename to plugins/local/cas_based_on_top/on_top_cas_prov.irp.f diff --git a/src/cas_based_on_top/on_top_cas_rout.irp.f b/plugins/local/cas_based_on_top/on_top_cas_rout.irp.f similarity index 100% rename from src/cas_based_on_top/on_top_cas_rout.irp.f rename to plugins/local/cas_based_on_top/on_top_cas_rout.irp.f diff --git a/src/cas_based_on_top/on_top_grad.irp.f b/plugins/local/cas_based_on_top/on_top_grad.irp.f similarity index 100% rename from src/cas_based_on_top/on_top_grad.irp.f rename to plugins/local/cas_based_on_top/on_top_grad.irp.f diff --git a/src/cas_based_on_top/two_body_dens_rout.irp.f b/plugins/local/cas_based_on_top/two_body_dens_rout.irp.f similarity index 100% rename from src/cas_based_on_top/two_body_dens_rout.irp.f rename to plugins/local/cas_based_on_top/two_body_dens_rout.irp.f diff --git a/src/casscf_tc_bi/NEED b/plugins/local/casscf_tc_bi/NEED similarity index 100% rename from src/casscf_tc_bi/NEED rename to plugins/local/casscf_tc_bi/NEED diff --git a/src/casscf_tc_bi/det_manip.irp.f b/plugins/local/casscf_tc_bi/det_manip.irp.f similarity index 100% rename from src/casscf_tc_bi/det_manip.irp.f rename to plugins/local/casscf_tc_bi/det_manip.irp.f diff --git a/src/casscf_tc_bi/grad_dm.irp.f b/plugins/local/casscf_tc_bi/grad_dm.irp.f similarity index 100% rename from src/casscf_tc_bi/grad_dm.irp.f rename to plugins/local/casscf_tc_bi/grad_dm.irp.f diff --git a/src/casscf_tc_bi/grad_old.irp.f b/plugins/local/casscf_tc_bi/grad_old.irp.f similarity index 100% rename from src/casscf_tc_bi/grad_old.irp.f rename to plugins/local/casscf_tc_bi/grad_old.irp.f diff --git a/src/casscf_tc_bi/gradient.irp.f b/plugins/local/casscf_tc_bi/gradient.irp.f similarity index 100% rename from src/casscf_tc_bi/gradient.irp.f rename to plugins/local/casscf_tc_bi/gradient.irp.f diff --git a/src/casscf_tc_bi/test_tc_casscf.irp.f b/plugins/local/casscf_tc_bi/test_tc_casscf.irp.f similarity index 100% rename from src/casscf_tc_bi/test_tc_casscf.irp.f rename to plugins/local/casscf_tc_bi/test_tc_casscf.irp.f diff --git a/src/cipsi_tc_bi_ortho/EZFIO.cfg b/plugins/local/cipsi_tc_bi_ortho/EZFIO.cfg similarity index 100% rename from src/cipsi_tc_bi_ortho/EZFIO.cfg rename to plugins/local/cipsi_tc_bi_ortho/EZFIO.cfg diff --git a/src/cipsi_tc_bi_ortho/NEED b/plugins/local/cipsi_tc_bi_ortho/NEED similarity index 100% rename from src/cipsi_tc_bi_ortho/NEED rename to plugins/local/cipsi_tc_bi_ortho/NEED diff --git a/src/cipsi_tc_bi_ortho/cipsi.irp.f b/plugins/local/cipsi_tc_bi_ortho/cipsi.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/cipsi.irp.f rename to plugins/local/cipsi_tc_bi_ortho/cipsi.irp.f diff --git a/src/cipsi_tc_bi_ortho/energy.irp.f b/plugins/local/cipsi_tc_bi_ortho/energy.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/energy.irp.f rename to plugins/local/cipsi_tc_bi_ortho/energy.irp.f diff --git a/src/cipsi_tc_bi_ortho/environment.irp.f b/plugins/local/cipsi_tc_bi_ortho/environment.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/environment.irp.f rename to plugins/local/cipsi_tc_bi_ortho/environment.irp.f diff --git a/src/cipsi_tc_bi_ortho/fock_diag.irp.f b/plugins/local/cipsi_tc_bi_ortho/fock_diag.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/fock_diag.irp.f rename to plugins/local/cipsi_tc_bi_ortho/fock_diag.irp.f diff --git a/src/cipsi_tc_bi_ortho/get_d.irp.f b/plugins/local/cipsi_tc_bi_ortho/get_d.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/get_d.irp.f rename to plugins/local/cipsi_tc_bi_ortho/get_d.irp.f diff --git a/src/cipsi_tc_bi_ortho/get_d0_good.irp.f b/plugins/local/cipsi_tc_bi_ortho/get_d0_good.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/get_d0_good.irp.f rename to plugins/local/cipsi_tc_bi_ortho/get_d0_good.irp.f diff --git a/src/cipsi_tc_bi_ortho/get_d1_good.irp.f b/plugins/local/cipsi_tc_bi_ortho/get_d1_good.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/get_d1_good.irp.f rename to plugins/local/cipsi_tc_bi_ortho/get_d1_good.irp.f diff --git a/src/cipsi_tc_bi_ortho/get_d2_good.irp.f b/plugins/local/cipsi_tc_bi_ortho/get_d2_good.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/get_d2_good.irp.f rename to plugins/local/cipsi_tc_bi_ortho/get_d2_good.irp.f diff --git a/src/cipsi_tc_bi_ortho/lock_2rdm.irp.f b/plugins/local/cipsi_tc_bi_ortho/lock_2rdm.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/lock_2rdm.irp.f rename to plugins/local/cipsi_tc_bi_ortho/lock_2rdm.irp.f diff --git a/src/cipsi_tc_bi_ortho/pouet b/plugins/local/cipsi_tc_bi_ortho/pouet similarity index 100% rename from src/cipsi_tc_bi_ortho/pouet rename to plugins/local/cipsi_tc_bi_ortho/pouet diff --git a/src/cipsi_tc_bi_ortho/pt2.irp.f b/plugins/local/cipsi_tc_bi_ortho/pt2.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/pt2.irp.f rename to plugins/local/cipsi_tc_bi_ortho/pt2.irp.f diff --git a/src/cipsi_tc_bi_ortho/pt2_stoch_routines.irp.f b/plugins/local/cipsi_tc_bi_ortho/pt2_stoch_routines.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/pt2_stoch_routines.irp.f rename to plugins/local/cipsi_tc_bi_ortho/pt2_stoch_routines.irp.f diff --git a/src/cipsi_tc_bi_ortho/pt2_type.irp.f b/plugins/local/cipsi_tc_bi_ortho/pt2_type.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/pt2_type.irp.f rename to plugins/local/cipsi_tc_bi_ortho/pt2_type.irp.f diff --git a/src/cipsi_tc_bi_ortho/run_pt2_slave.irp.f b/plugins/local/cipsi_tc_bi_ortho/run_pt2_slave.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/run_pt2_slave.irp.f rename to plugins/local/cipsi_tc_bi_ortho/run_pt2_slave.irp.f diff --git a/src/cipsi_tc_bi_ortho/run_selection_slave.irp.f b/plugins/local/cipsi_tc_bi_ortho/run_selection_slave.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/run_selection_slave.irp.f rename to plugins/local/cipsi_tc_bi_ortho/run_selection_slave.irp.f diff --git a/src/cipsi_tc_bi_ortho/selection.irp.f b/plugins/local/cipsi_tc_bi_ortho/selection.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/selection.irp.f rename to plugins/local/cipsi_tc_bi_ortho/selection.irp.f diff --git a/src/cipsi_tc_bi_ortho/selection_buffer.irp.f b/plugins/local/cipsi_tc_bi_ortho/selection_buffer.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/selection_buffer.irp.f rename to plugins/local/cipsi_tc_bi_ortho/selection_buffer.irp.f diff --git a/src/cipsi_tc_bi_ortho/selection_types.f90 b/plugins/local/cipsi_tc_bi_ortho/selection_types.f90 similarity index 100% rename from src/cipsi_tc_bi_ortho/selection_types.f90 rename to plugins/local/cipsi_tc_bi_ortho/selection_types.f90 diff --git a/src/cipsi_tc_bi_ortho/selection_weight.irp.f b/plugins/local/cipsi_tc_bi_ortho/selection_weight.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/selection_weight.irp.f rename to plugins/local/cipsi_tc_bi_ortho/selection_weight.irp.f diff --git a/src/cipsi_tc_bi_ortho/slave_cipsi.irp.f b/plugins/local/cipsi_tc_bi_ortho/slave_cipsi.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/slave_cipsi.irp.f rename to plugins/local/cipsi_tc_bi_ortho/slave_cipsi.irp.f diff --git a/src/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f b/plugins/local/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f rename to plugins/local/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f diff --git a/src/cipsi_tc_bi_ortho/write_cipsi_json.irp.f b/plugins/local/cipsi_tc_bi_ortho/write_cipsi_json.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/write_cipsi_json.irp.f rename to plugins/local/cipsi_tc_bi_ortho/write_cipsi_json.irp.f diff --git a/src/cipsi_tc_bi_ortho/zmq_selection.irp.f b/plugins/local/cipsi_tc_bi_ortho/zmq_selection.irp.f similarity index 100% rename from src/cipsi_tc_bi_ortho/zmq_selection.irp.f rename to plugins/local/cipsi_tc_bi_ortho/zmq_selection.irp.f diff --git a/src/fci_tc_bi/13.fci_tc_bi_ortho.bats b/plugins/local/fci_tc_bi/13.fci_tc_bi_ortho.bats similarity index 100% rename from src/fci_tc_bi/13.fci_tc_bi_ortho.bats rename to plugins/local/fci_tc_bi/13.fci_tc_bi_ortho.bats diff --git a/src/fci_tc_bi/EZFIO.cfg b/plugins/local/fci_tc_bi/EZFIO.cfg similarity index 100% rename from src/fci_tc_bi/EZFIO.cfg rename to plugins/local/fci_tc_bi/EZFIO.cfg diff --git a/src/fci_tc_bi/NEED b/plugins/local/fci_tc_bi/NEED similarity index 100% rename from src/fci_tc_bi/NEED rename to plugins/local/fci_tc_bi/NEED diff --git a/src/fci_tc_bi/class.irp.f b/plugins/local/fci_tc_bi/class.irp.f similarity index 100% rename from src/fci_tc_bi/class.irp.f rename to plugins/local/fci_tc_bi/class.irp.f diff --git a/src/fci_tc_bi/copy_wf.irp.f b/plugins/local/fci_tc_bi/copy_wf.irp.f similarity index 100% rename from src/fci_tc_bi/copy_wf.irp.f rename to plugins/local/fci_tc_bi/copy_wf.irp.f diff --git a/src/fci_tc_bi/diagonalize_ci.irp.f b/plugins/local/fci_tc_bi/diagonalize_ci.irp.f similarity index 100% rename from src/fci_tc_bi/diagonalize_ci.irp.f rename to plugins/local/fci_tc_bi/diagonalize_ci.irp.f diff --git a/src/fci_tc_bi/fci_tc_bi_ortho.irp.f b/plugins/local/fci_tc_bi/fci_tc_bi_ortho.irp.f similarity index 100% rename from src/fci_tc_bi/fci_tc_bi_ortho.irp.f rename to plugins/local/fci_tc_bi/fci_tc_bi_ortho.irp.f diff --git a/src/fci_tc_bi/generators.irp.f b/plugins/local/fci_tc_bi/generators.irp.f similarity index 100% rename from src/fci_tc_bi/generators.irp.f rename to plugins/local/fci_tc_bi/generators.irp.f diff --git a/src/fci_tc_bi/pt2_tc.irp.f b/plugins/local/fci_tc_bi/pt2_tc.irp.f similarity index 100% rename from src/fci_tc_bi/pt2_tc.irp.f rename to plugins/local/fci_tc_bi/pt2_tc.irp.f diff --git a/src/fci_tc_bi/save_energy.irp.f b/plugins/local/fci_tc_bi/save_energy.irp.f similarity index 100% rename from src/fci_tc_bi/save_energy.irp.f rename to plugins/local/fci_tc_bi/save_energy.irp.f diff --git a/src/fci_tc_bi/scripts_fci_tc/CH2.xyz b/plugins/local/fci_tc_bi/scripts_fci_tc/CH2.xyz similarity index 100% rename from src/fci_tc_bi/scripts_fci_tc/CH2.xyz rename to plugins/local/fci_tc_bi/scripts_fci_tc/CH2.xyz diff --git a/src/fci_tc_bi/scripts_fci_tc/FH.xyz b/plugins/local/fci_tc_bi/scripts_fci_tc/FH.xyz similarity index 100% rename from src/fci_tc_bi/scripts_fci_tc/FH.xyz rename to plugins/local/fci_tc_bi/scripts_fci_tc/FH.xyz diff --git a/src/fci_tc_bi/scripts_fci_tc/extract_tables.sh b/plugins/local/fci_tc_bi/scripts_fci_tc/extract_tables.sh similarity index 100% rename from src/fci_tc_bi/scripts_fci_tc/extract_tables.sh rename to plugins/local/fci_tc_bi/scripts_fci_tc/extract_tables.sh diff --git a/src/fci_tc_bi/scripts_fci_tc/h2o.sh b/plugins/local/fci_tc_bi/scripts_fci_tc/h2o.sh similarity index 100% rename from src/fci_tc_bi/scripts_fci_tc/h2o.sh rename to plugins/local/fci_tc_bi/scripts_fci_tc/h2o.sh diff --git a/src/fci_tc_bi/scripts_fci_tc/h2o.xyz b/plugins/local/fci_tc_bi/scripts_fci_tc/h2o.xyz similarity index 100% rename from src/fci_tc_bi/scripts_fci_tc/h2o.xyz rename to plugins/local/fci_tc_bi/scripts_fci_tc/h2o.xyz diff --git a/src/fci_tc_bi/scripts_fci_tc/script.sh b/plugins/local/fci_tc_bi/scripts_fci_tc/script.sh similarity index 100% rename from src/fci_tc_bi/scripts_fci_tc/script.sh rename to plugins/local/fci_tc_bi/scripts_fci_tc/script.sh diff --git a/src/fci_tc_bi/selectors.irp.f b/plugins/local/fci_tc_bi/selectors.irp.f similarity index 100% rename from src/fci_tc_bi/selectors.irp.f rename to plugins/local/fci_tc_bi/selectors.irp.f diff --git a/src/fci_tc_bi/zmq.irp.f b/plugins/local/fci_tc_bi/zmq.irp.f similarity index 100% rename from src/fci_tc_bi/zmq.irp.f rename to plugins/local/fci_tc_bi/zmq.irp.f diff --git a/src/jastrow/EZFIO.cfg b/plugins/local/jastrow/EZFIO.cfg similarity index 100% rename from src/jastrow/EZFIO.cfg rename to plugins/local/jastrow/EZFIO.cfg diff --git a/src/jastrow/NEED b/plugins/local/jastrow/NEED similarity index 100% rename from src/jastrow/NEED rename to plugins/local/jastrow/NEED diff --git a/src/jastrow/README.md b/plugins/local/jastrow/README.md similarity index 100% rename from src/jastrow/README.md rename to plugins/local/jastrow/README.md diff --git a/src/mo_localization/84.mo_localization.bats b/plugins/local/mo_localization/84.mo_localization.bats similarity index 100% rename from src/mo_localization/84.mo_localization.bats rename to plugins/local/mo_localization/84.mo_localization.bats diff --git a/src/mo_localization/EZFIO.cfg b/plugins/local/mo_localization/EZFIO.cfg similarity index 100% rename from src/mo_localization/EZFIO.cfg rename to plugins/local/mo_localization/EZFIO.cfg diff --git a/src/mo_localization/NEED b/plugins/local/mo_localization/NEED similarity index 100% rename from src/mo_localization/NEED rename to plugins/local/mo_localization/NEED diff --git a/src/mo_localization/README.md b/plugins/local/mo_localization/README.md similarity index 100% rename from src/mo_localization/README.md rename to plugins/local/mo_localization/README.md diff --git a/src/mo_localization/break_spatial_sym.irp.f b/plugins/local/mo_localization/break_spatial_sym.irp.f similarity index 100% rename from src/mo_localization/break_spatial_sym.irp.f rename to plugins/local/mo_localization/break_spatial_sym.irp.f diff --git a/src/mo_localization/debug_gradient_loc.irp.f b/plugins/local/mo_localization/debug_gradient_loc.irp.f similarity index 100% rename from src/mo_localization/debug_gradient_loc.irp.f rename to plugins/local/mo_localization/debug_gradient_loc.irp.f diff --git a/src/mo_localization/debug_hessian_loc.irp.f b/plugins/local/mo_localization/debug_hessian_loc.irp.f similarity index 100% rename from src/mo_localization/debug_hessian_loc.irp.f rename to plugins/local/mo_localization/debug_hessian_loc.irp.f diff --git a/src/mo_localization/kick_the_mos.irp.f b/plugins/local/mo_localization/kick_the_mos.irp.f similarity index 100% rename from src/mo_localization/kick_the_mos.irp.f rename to plugins/local/mo_localization/kick_the_mos.irp.f diff --git a/src/mo_localization/localization.irp.f b/plugins/local/mo_localization/localization.irp.f similarity index 100% rename from src/mo_localization/localization.irp.f rename to plugins/local/mo_localization/localization.irp.f diff --git a/src/mo_localization/localization_sub.irp.f b/plugins/local/mo_localization/localization_sub.irp.f similarity index 100% rename from src/mo_localization/localization_sub.irp.f rename to plugins/local/mo_localization/localization_sub.irp.f diff --git a/src/mo_localization/org/TANGLE_org_mode.sh b/plugins/local/mo_localization/org/TANGLE_org_mode.sh similarity index 100% rename from src/mo_localization/org/TANGLE_org_mode.sh rename to plugins/local/mo_localization/org/TANGLE_org_mode.sh diff --git a/src/mo_localization/org/break_spatial_sym.org b/plugins/local/mo_localization/org/break_spatial_sym.org similarity index 100% rename from src/mo_localization/org/break_spatial_sym.org rename to plugins/local/mo_localization/org/break_spatial_sym.org diff --git a/src/mo_localization/org/debug_gradient_loc.org b/plugins/local/mo_localization/org/debug_gradient_loc.org similarity index 100% rename from src/mo_localization/org/debug_gradient_loc.org rename to plugins/local/mo_localization/org/debug_gradient_loc.org diff --git a/src/mo_localization/org/debug_hessian_loc.org b/plugins/local/mo_localization/org/debug_hessian_loc.org similarity index 100% rename from src/mo_localization/org/debug_hessian_loc.org rename to plugins/local/mo_localization/org/debug_hessian_loc.org diff --git a/src/mo_localization/org/kick_the_mos.org b/plugins/local/mo_localization/org/kick_the_mos.org similarity index 100% rename from src/mo_localization/org/kick_the_mos.org rename to plugins/local/mo_localization/org/kick_the_mos.org diff --git a/src/mo_localization/org/localization.org b/plugins/local/mo_localization/org/localization.org similarity index 100% rename from src/mo_localization/org/localization.org rename to plugins/local/mo_localization/org/localization.org diff --git a/src/mu_of_r/EZFIO.cfg b/plugins/local/mu_of_r/EZFIO.cfg similarity index 100% rename from src/mu_of_r/EZFIO.cfg rename to plugins/local/mu_of_r/EZFIO.cfg diff --git a/src/mu_of_r/NEED b/plugins/local/mu_of_r/NEED similarity index 100% rename from src/mu_of_r/NEED rename to plugins/local/mu_of_r/NEED diff --git a/src/mu_of_r/README.rst b/plugins/local/mu_of_r/README.rst similarity index 100% rename from src/mu_of_r/README.rst rename to plugins/local/mu_of_r/README.rst diff --git a/src/mu_of_r/basis_def.irp.f b/plugins/local/mu_of_r/basis_def.irp.f similarity index 100% rename from src/mu_of_r/basis_def.irp.f rename to plugins/local/mu_of_r/basis_def.irp.f diff --git a/src/mu_of_r/example.irp.f b/plugins/local/mu_of_r/example.irp.f similarity index 100% rename from src/mu_of_r/example.irp.f rename to plugins/local/mu_of_r/example.irp.f diff --git a/src/mu_of_r/f_hf_utils.irp.f b/plugins/local/mu_of_r/f_hf_utils.irp.f similarity index 100% rename from src/mu_of_r/f_hf_utils.irp.f rename to plugins/local/mu_of_r/f_hf_utils.irp.f diff --git a/src/mu_of_r/f_psi_i_a_v_utils.irp.f b/plugins/local/mu_of_r/f_psi_i_a_v_utils.irp.f similarity index 100% rename from src/mu_of_r/f_psi_i_a_v_utils.irp.f rename to plugins/local/mu_of_r/f_psi_i_a_v_utils.irp.f diff --git a/src/mu_of_r/f_psi_old.irp.f b/plugins/local/mu_of_r/f_psi_old.irp.f similarity index 100% rename from src/mu_of_r/f_psi_old.irp.f rename to plugins/local/mu_of_r/f_psi_old.irp.f diff --git a/src/mu_of_r/f_psi_utils.irp.f b/plugins/local/mu_of_r/f_psi_utils.irp.f similarity index 100% rename from src/mu_of_r/f_psi_utils.irp.f rename to plugins/local/mu_of_r/f_psi_utils.irp.f diff --git a/src/mu_of_r/f_val_general.irp.f b/plugins/local/mu_of_r/f_val_general.irp.f similarity index 100% rename from src/mu_of_r/f_val_general.irp.f rename to plugins/local/mu_of_r/f_val_general.irp.f diff --git a/src/mu_of_r/mu_of_r_conditions.irp.f b/plugins/local/mu_of_r/mu_of_r_conditions.irp.f similarity index 100% rename from src/mu_of_r/mu_of_r_conditions.irp.f rename to plugins/local/mu_of_r/mu_of_r_conditions.irp.f diff --git a/src/mu_of_r/test_proj_op.irp.f b/plugins/local/mu_of_r/test_proj_op.irp.f similarity index 100% rename from src/mu_of_r/test_proj_op.irp.f rename to plugins/local/mu_of_r/test_proj_op.irp.f diff --git a/src/non_h_ints_mu/NEED b/plugins/local/non_h_ints_mu/NEED similarity index 100% rename from src/non_h_ints_mu/NEED rename to plugins/local/non_h_ints_mu/NEED diff --git a/src/non_h_ints_mu/README.rst b/plugins/local/non_h_ints_mu/README.rst similarity index 100% rename from src/non_h_ints_mu/README.rst rename to plugins/local/non_h_ints_mu/README.rst diff --git a/src/non_h_ints_mu/debug_fit.irp.f b/plugins/local/non_h_ints_mu/debug_fit.irp.f similarity index 100% rename from src/non_h_ints_mu/debug_fit.irp.f rename to plugins/local/non_h_ints_mu/debug_fit.irp.f diff --git a/src/non_h_ints_mu/debug_integ_jmu_modif.irp.f b/plugins/local/non_h_ints_mu/debug_integ_jmu_modif.irp.f similarity index 100% rename from src/non_h_ints_mu/debug_integ_jmu_modif.irp.f rename to plugins/local/non_h_ints_mu/debug_integ_jmu_modif.irp.f diff --git a/src/non_h_ints_mu/grad_squared.irp.f b/plugins/local/non_h_ints_mu/grad_squared.irp.f similarity index 100% rename from src/non_h_ints_mu/grad_squared.irp.f rename to plugins/local/non_h_ints_mu/grad_squared.irp.f diff --git a/src/non_h_ints_mu/grad_squared_manu.irp.f b/plugins/local/non_h_ints_mu/grad_squared_manu.irp.f similarity index 100% rename from src/non_h_ints_mu/grad_squared_manu.irp.f rename to plugins/local/non_h_ints_mu/grad_squared_manu.irp.f diff --git a/src/non_h_ints_mu/grad_tc_int.irp.f b/plugins/local/non_h_ints_mu/grad_tc_int.irp.f similarity index 100% rename from src/non_h_ints_mu/grad_tc_int.irp.f rename to plugins/local/non_h_ints_mu/grad_tc_int.irp.f diff --git a/src/non_h_ints_mu/j12_nucl_utils.irp.f b/plugins/local/non_h_ints_mu/j12_nucl_utils.irp.f similarity index 100% rename from src/non_h_ints_mu/j12_nucl_utils.irp.f rename to plugins/local/non_h_ints_mu/j12_nucl_utils.irp.f diff --git a/src/non_h_ints_mu/jast_deriv.irp.f b/plugins/local/non_h_ints_mu/jast_deriv.irp.f similarity index 100% rename from src/non_h_ints_mu/jast_deriv.irp.f rename to plugins/local/non_h_ints_mu/jast_deriv.irp.f diff --git a/src/non_h_ints_mu/jast_deriv_utils.irp.f b/plugins/local/non_h_ints_mu/jast_deriv_utils.irp.f similarity index 100% rename from src/non_h_ints_mu/jast_deriv_utils.irp.f rename to plugins/local/non_h_ints_mu/jast_deriv_utils.irp.f diff --git a/src/non_h_ints_mu/jast_deriv_utils_vect.irp.f b/plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f similarity index 100% rename from src/non_h_ints_mu/jast_deriv_utils_vect.irp.f rename to plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f diff --git a/src/non_h_ints_mu/new_grad_tc.irp.f b/plugins/local/non_h_ints_mu/new_grad_tc.irp.f similarity index 100% rename from src/non_h_ints_mu/new_grad_tc.irp.f rename to plugins/local/non_h_ints_mu/new_grad_tc.irp.f diff --git a/src/non_h_ints_mu/new_grad_tc_manu.irp.f b/plugins/local/non_h_ints_mu/new_grad_tc_manu.irp.f similarity index 100% rename from src/non_h_ints_mu/new_grad_tc_manu.irp.f rename to plugins/local/non_h_ints_mu/new_grad_tc_manu.irp.f diff --git a/src/non_h_ints_mu/numerical_integ.irp.f b/plugins/local/non_h_ints_mu/numerical_integ.irp.f similarity index 100% rename from src/non_h_ints_mu/numerical_integ.irp.f rename to plugins/local/non_h_ints_mu/numerical_integ.irp.f diff --git a/src/non_h_ints_mu/plot_mu_of_r.irp.f b/plugins/local/non_h_ints_mu/plot_mu_of_r.irp.f similarity index 100% rename from src/non_h_ints_mu/plot_mu_of_r.irp.f rename to plugins/local/non_h_ints_mu/plot_mu_of_r.irp.f diff --git a/src/non_h_ints_mu/qmckl.irp.f b/plugins/local/non_h_ints_mu/qmckl.irp.f similarity index 100% rename from src/non_h_ints_mu/qmckl.irp.f rename to plugins/local/non_h_ints_mu/qmckl.irp.f diff --git a/src/non_h_ints_mu/tc_integ_an.irp.f b/plugins/local/non_h_ints_mu/tc_integ_an.irp.f similarity index 100% rename from src/non_h_ints_mu/tc_integ_an.irp.f rename to plugins/local/non_h_ints_mu/tc_integ_an.irp.f diff --git a/src/non_h_ints_mu/tc_integ_num.irp.f b/plugins/local/non_h_ints_mu/tc_integ_num.irp.f similarity index 100% rename from src/non_h_ints_mu/tc_integ_num.irp.f rename to plugins/local/non_h_ints_mu/tc_integ_num.irp.f diff --git a/src/non_h_ints_mu/test_non_h_ints.irp.f b/plugins/local/non_h_ints_mu/test_non_h_ints.irp.f similarity index 100% rename from src/non_h_ints_mu/test_non_h_ints.irp.f rename to plugins/local/non_h_ints_mu/test_non_h_ints.irp.f diff --git a/src/non_h_ints_mu/total_tc_int.irp.f b/plugins/local/non_h_ints_mu/total_tc_int.irp.f similarity index 100% rename from src/non_h_ints_mu/total_tc_int.irp.f rename to plugins/local/non_h_ints_mu/total_tc_int.irp.f diff --git a/src/non_hermit_dav/NEED b/plugins/local/non_hermit_dav/NEED similarity index 100% rename from src/non_hermit_dav/NEED rename to plugins/local/non_hermit_dav/NEED diff --git a/src/non_hermit_dav/biorthog.irp.f b/plugins/local/non_hermit_dav/biorthog.irp.f similarity index 100% rename from src/non_hermit_dav/biorthog.irp.f rename to plugins/local/non_hermit_dav/biorthog.irp.f diff --git a/src/non_hermit_dav/gram_schmit.irp.f b/plugins/local/non_hermit_dav/gram_schmit.irp.f similarity index 100% rename from src/non_hermit_dav/gram_schmit.irp.f rename to plugins/local/non_hermit_dav/gram_schmit.irp.f diff --git a/src/non_hermit_dav/htilde_mat.irp.f b/plugins/local/non_hermit_dav/htilde_mat.irp.f similarity index 100% rename from src/non_hermit_dav/htilde_mat.irp.f rename to plugins/local/non_hermit_dav/htilde_mat.irp.f diff --git a/src/non_hermit_dav/lapack_diag_non_hermit.irp.f b/plugins/local/non_hermit_dav/lapack_diag_non_hermit.irp.f similarity index 100% rename from src/non_hermit_dav/lapack_diag_non_hermit.irp.f rename to plugins/local/non_hermit_dav/lapack_diag_non_hermit.irp.f diff --git a/src/non_hermit_dav/new_routines.irp.f b/plugins/local/non_hermit_dav/new_routines.irp.f similarity index 100% rename from src/non_hermit_dav/new_routines.irp.f rename to plugins/local/non_hermit_dav/new_routines.irp.f diff --git a/src/non_hermit_dav/project.irp.f b/plugins/local/non_hermit_dav/project.irp.f similarity index 100% rename from src/non_hermit_dav/project.irp.f rename to plugins/local/non_hermit_dav/project.irp.f diff --git a/src/non_hermit_dav/utils.irp.f b/plugins/local/non_hermit_dav/utils.irp.f similarity index 100% rename from src/non_hermit_dav/utils.irp.f rename to plugins/local/non_hermit_dav/utils.irp.f diff --git a/src/ortho_three_e_ints/NEED b/plugins/local/ortho_three_e_ints/NEED similarity index 100% rename from src/ortho_three_e_ints/NEED rename to plugins/local/ortho_three_e_ints/NEED diff --git a/src/ortho_three_e_ints/io_6_index_tensor.irp.f b/plugins/local/ortho_three_e_ints/io_6_index_tensor.irp.f similarity index 100% rename from src/ortho_three_e_ints/io_6_index_tensor.irp.f rename to plugins/local/ortho_three_e_ints/io_6_index_tensor.irp.f diff --git a/src/ortho_three_e_ints/mu_j_ints_usual_mos.irp.f b/plugins/local/ortho_three_e_ints/mu_j_ints_usual_mos.irp.f similarity index 100% rename from src/ortho_three_e_ints/mu_j_ints_usual_mos.irp.f rename to plugins/local/ortho_three_e_ints/mu_j_ints_usual_mos.irp.f diff --git a/src/tc_bi_ortho/31.tc_bi_ortho.bats b/plugins/local/tc_bi_ortho/31.tc_bi_ortho.bats similarity index 100% rename from src/tc_bi_ortho/31.tc_bi_ortho.bats rename to plugins/local/tc_bi_ortho/31.tc_bi_ortho.bats diff --git a/src/tc_bi_ortho/EZFIO.cfg b/plugins/local/tc_bi_ortho/EZFIO.cfg similarity index 100% rename from src/tc_bi_ortho/EZFIO.cfg rename to plugins/local/tc_bi_ortho/EZFIO.cfg diff --git a/src/tc_bi_ortho/NEED b/plugins/local/tc_bi_ortho/NEED similarity index 100% rename from src/tc_bi_ortho/NEED rename to plugins/local/tc_bi_ortho/NEED diff --git a/src/tc_bi_ortho/compute_deltamu_right.irp.f b/plugins/local/tc_bi_ortho/compute_deltamu_right.irp.f similarity index 100% rename from src/tc_bi_ortho/compute_deltamu_right.irp.f rename to plugins/local/tc_bi_ortho/compute_deltamu_right.irp.f diff --git a/src/tc_bi_ortho/dav_h_tc_s2.irp.f b/plugins/local/tc_bi_ortho/dav_h_tc_s2.irp.f similarity index 100% rename from src/tc_bi_ortho/dav_h_tc_s2.irp.f rename to plugins/local/tc_bi_ortho/dav_h_tc_s2.irp.f diff --git a/src/tc_bi_ortho/dressing_vectors_lr.irp.f b/plugins/local/tc_bi_ortho/dressing_vectors_lr.irp.f similarity index 100% rename from src/tc_bi_ortho/dressing_vectors_lr.irp.f rename to plugins/local/tc_bi_ortho/dressing_vectors_lr.irp.f diff --git a/src/tc_bi_ortho/e_corr_bi_ortho.irp.f b/plugins/local/tc_bi_ortho/e_corr_bi_ortho.irp.f similarity index 100% rename from src/tc_bi_ortho/e_corr_bi_ortho.irp.f rename to plugins/local/tc_bi_ortho/e_corr_bi_ortho.irp.f diff --git a/src/tc_bi_ortho/h_biortho.irp.f b/plugins/local/tc_bi_ortho/h_biortho.irp.f similarity index 100% rename from src/tc_bi_ortho/h_biortho.irp.f rename to plugins/local/tc_bi_ortho/h_biortho.irp.f diff --git a/src/tc_bi_ortho/h_mat_triple.irp.f b/plugins/local/tc_bi_ortho/h_mat_triple.irp.f similarity index 100% rename from src/tc_bi_ortho/h_mat_triple.irp.f rename to plugins/local/tc_bi_ortho/h_mat_triple.irp.f diff --git a/src/tc_bi_ortho/h_tc_bi_ortho_psi.irp.f b/plugins/local/tc_bi_ortho/h_tc_bi_ortho_psi.irp.f similarity index 100% rename from src/tc_bi_ortho/h_tc_bi_ortho_psi.irp.f rename to plugins/local/tc_bi_ortho/h_tc_bi_ortho_psi.irp.f diff --git a/src/tc_bi_ortho/h_tc_s2_u0.irp.f b/plugins/local/tc_bi_ortho/h_tc_s2_u0.irp.f similarity index 100% rename from src/tc_bi_ortho/h_tc_s2_u0.irp.f rename to plugins/local/tc_bi_ortho/h_tc_s2_u0.irp.f diff --git a/src/tc_bi_ortho/h_tc_u0.irp.f b/plugins/local/tc_bi_ortho/h_tc_u0.irp.f similarity index 100% rename from src/tc_bi_ortho/h_tc_u0.irp.f rename to plugins/local/tc_bi_ortho/h_tc_u0.irp.f diff --git a/src/tc_bi_ortho/normal_ordered.irp.f b/plugins/local/tc_bi_ortho/normal_ordered.irp.f similarity index 100% rename from src/tc_bi_ortho/normal_ordered.irp.f rename to plugins/local/tc_bi_ortho/normal_ordered.irp.f diff --git a/src/tc_bi_ortho/normal_ordered_contractions.irp.f b/plugins/local/tc_bi_ortho/normal_ordered_contractions.irp.f similarity index 100% rename from src/tc_bi_ortho/normal_ordered_contractions.irp.f rename to plugins/local/tc_bi_ortho/normal_ordered_contractions.irp.f diff --git a/src/tc_bi_ortho/normal_ordered_old.irp.f b/plugins/local/tc_bi_ortho/normal_ordered_old.irp.f similarity index 100% rename from src/tc_bi_ortho/normal_ordered_old.irp.f rename to plugins/local/tc_bi_ortho/normal_ordered_old.irp.f diff --git a/src/tc_bi_ortho/normal_ordered_v0.irp.f b/plugins/local/tc_bi_ortho/normal_ordered_v0.irp.f similarity index 100% rename from src/tc_bi_ortho/normal_ordered_v0.irp.f rename to plugins/local/tc_bi_ortho/normal_ordered_v0.irp.f diff --git a/src/tc_bi_ortho/print_he_tc_energy.irp.f b/plugins/local/tc_bi_ortho/print_he_tc_energy.irp.f similarity index 100% rename from src/tc_bi_ortho/print_he_tc_energy.irp.f rename to plugins/local/tc_bi_ortho/print_he_tc_energy.irp.f diff --git a/src/tc_bi_ortho/print_tc_dump.irp.f b/plugins/local/tc_bi_ortho/print_tc_dump.irp.f similarity index 100% rename from src/tc_bi_ortho/print_tc_dump.irp.f rename to plugins/local/tc_bi_ortho/print_tc_dump.irp.f diff --git a/src/tc_bi_ortho/print_tc_energy.irp.f b/plugins/local/tc_bi_ortho/print_tc_energy.irp.f similarity index 100% rename from src/tc_bi_ortho/print_tc_energy.irp.f rename to plugins/local/tc_bi_ortho/print_tc_energy.irp.f diff --git a/src/tc_bi_ortho/print_tc_spin_dens.irp.f b/plugins/local/tc_bi_ortho/print_tc_spin_dens.irp.f similarity index 100% rename from src/tc_bi_ortho/print_tc_spin_dens.irp.f rename to plugins/local/tc_bi_ortho/print_tc_spin_dens.irp.f diff --git a/src/tc_bi_ortho/print_tc_var.irp.f b/plugins/local/tc_bi_ortho/print_tc_var.irp.f similarity index 100% rename from src/tc_bi_ortho/print_tc_var.irp.f rename to plugins/local/tc_bi_ortho/print_tc_var.irp.f diff --git a/src/tc_bi_ortho/print_tc_wf.irp.f b/plugins/local/tc_bi_ortho/print_tc_wf.irp.f similarity index 100% rename from src/tc_bi_ortho/print_tc_wf.irp.f rename to plugins/local/tc_bi_ortho/print_tc_wf.irp.f diff --git a/src/tc_bi_ortho/psi_det_tc_sorted.irp.f b/plugins/local/tc_bi_ortho/psi_det_tc_sorted.irp.f similarity index 100% rename from src/tc_bi_ortho/psi_det_tc_sorted.irp.f rename to plugins/local/tc_bi_ortho/psi_det_tc_sorted.irp.f diff --git a/src/tc_bi_ortho/psi_left_qmc.irp.f b/plugins/local/tc_bi_ortho/psi_left_qmc.irp.f similarity index 100% rename from src/tc_bi_ortho/psi_left_qmc.irp.f rename to plugins/local/tc_bi_ortho/psi_left_qmc.irp.f diff --git a/src/tc_bi_ortho/psi_r_l_prov.irp.f b/plugins/local/tc_bi_ortho/psi_r_l_prov.irp.f similarity index 100% rename from src/tc_bi_ortho/psi_r_l_prov.irp.f rename to plugins/local/tc_bi_ortho/psi_r_l_prov.irp.f diff --git a/src/tc_bi_ortho/pt2_tc_cisd.irp.f b/plugins/local/tc_bi_ortho/pt2_tc_cisd.irp.f similarity index 100% rename from src/tc_bi_ortho/pt2_tc_cisd.irp.f rename to plugins/local/tc_bi_ortho/pt2_tc_cisd.irp.f diff --git a/src/tc_bi_ortho/save_bitcpsileft_for_qmcchem.irp.f b/plugins/local/tc_bi_ortho/save_bitcpsileft_for_qmcchem.irp.f similarity index 100% rename from src/tc_bi_ortho/save_bitcpsileft_for_qmcchem.irp.f rename to plugins/local/tc_bi_ortho/save_bitcpsileft_for_qmcchem.irp.f diff --git a/src/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f b/plugins/local/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f similarity index 100% rename from src/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f rename to plugins/local/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f diff --git a/src/tc_bi_ortho/select_dets_bi_ortho.irp.f b/plugins/local/tc_bi_ortho/select_dets_bi_ortho.irp.f similarity index 100% rename from src/tc_bi_ortho/select_dets_bi_ortho.irp.f rename to plugins/local/tc_bi_ortho/select_dets_bi_ortho.irp.f diff --git a/src/tc_bi_ortho/slater_tc_3e_slow.irp.f b/plugins/local/tc_bi_ortho/slater_tc_3e_slow.irp.f similarity index 100% rename from src/tc_bi_ortho/slater_tc_3e_slow.irp.f rename to plugins/local/tc_bi_ortho/slater_tc_3e_slow.irp.f diff --git a/src/tc_bi_ortho/slater_tc_opt.irp.f b/plugins/local/tc_bi_ortho/slater_tc_opt.irp.f similarity index 100% rename from src/tc_bi_ortho/slater_tc_opt.irp.f rename to plugins/local/tc_bi_ortho/slater_tc_opt.irp.f diff --git a/src/tc_bi_ortho/slater_tc_opt_diag.irp.f b/plugins/local/tc_bi_ortho/slater_tc_opt_diag.irp.f similarity index 100% rename from src/tc_bi_ortho/slater_tc_opt_diag.irp.f rename to plugins/local/tc_bi_ortho/slater_tc_opt_diag.irp.f diff --git a/src/tc_bi_ortho/slater_tc_opt_double.irp.f b/plugins/local/tc_bi_ortho/slater_tc_opt_double.irp.f similarity index 100% rename from src/tc_bi_ortho/slater_tc_opt_double.irp.f rename to plugins/local/tc_bi_ortho/slater_tc_opt_double.irp.f diff --git a/src/tc_bi_ortho/slater_tc_opt_single.irp.f b/plugins/local/tc_bi_ortho/slater_tc_opt_single.irp.f similarity index 100% rename from src/tc_bi_ortho/slater_tc_opt_single.irp.f rename to plugins/local/tc_bi_ortho/slater_tc_opt_single.irp.f diff --git a/src/tc_bi_ortho/slater_tc_slow.irp.f b/plugins/local/tc_bi_ortho/slater_tc_slow.irp.f similarity index 100% rename from src/tc_bi_ortho/slater_tc_slow.irp.f rename to plugins/local/tc_bi_ortho/slater_tc_slow.irp.f diff --git a/src/tc_bi_ortho/spin_mulliken.irp.f b/plugins/local/tc_bi_ortho/spin_mulliken.irp.f similarity index 100% rename from src/tc_bi_ortho/spin_mulliken.irp.f rename to plugins/local/tc_bi_ortho/spin_mulliken.irp.f diff --git a/src/tc_bi_ortho/symmetrized_3_e_int.irp.f b/plugins/local/tc_bi_ortho/symmetrized_3_e_int.irp.f similarity index 100% rename from src/tc_bi_ortho/symmetrized_3_e_int.irp.f rename to plugins/local/tc_bi_ortho/symmetrized_3_e_int.irp.f diff --git a/src/tc_bi_ortho/symmetrized_3_e_int_prov.irp.f b/plugins/local/tc_bi_ortho/symmetrized_3_e_int_prov.irp.f similarity index 100% rename from src/tc_bi_ortho/symmetrized_3_e_int_prov.irp.f rename to plugins/local/tc_bi_ortho/symmetrized_3_e_int_prov.irp.f diff --git a/src/tc_bi_ortho/tc_bi_ortho.irp.f b/plugins/local/tc_bi_ortho/tc_bi_ortho.irp.f similarity index 100% rename from src/tc_bi_ortho/tc_bi_ortho.irp.f rename to plugins/local/tc_bi_ortho/tc_bi_ortho.irp.f diff --git a/src/tc_bi_ortho/tc_bi_ortho_prop.irp.f b/plugins/local/tc_bi_ortho/tc_bi_ortho_prop.irp.f similarity index 100% rename from src/tc_bi_ortho/tc_bi_ortho_prop.irp.f rename to plugins/local/tc_bi_ortho/tc_bi_ortho_prop.irp.f diff --git a/src/tc_bi_ortho/tc_cisd_sc2.irp.f b/plugins/local/tc_bi_ortho/tc_cisd_sc2.irp.f similarity index 100% rename from src/tc_bi_ortho/tc_cisd_sc2.irp.f rename to plugins/local/tc_bi_ortho/tc_cisd_sc2.irp.f diff --git a/src/tc_bi_ortho/tc_cisd_sc2_utils.irp.f b/plugins/local/tc_bi_ortho/tc_cisd_sc2_utils.irp.f similarity index 100% rename from src/tc_bi_ortho/tc_cisd_sc2_utils.irp.f rename to plugins/local/tc_bi_ortho/tc_cisd_sc2_utils.irp.f diff --git a/src/tc_bi_ortho/tc_h_eigvectors.irp.f b/plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f similarity index 100% rename from src/tc_bi_ortho/tc_h_eigvectors.irp.f rename to plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f diff --git a/src/tc_bi_ortho/tc_hmat.irp.f b/plugins/local/tc_bi_ortho/tc_hmat.irp.f similarity index 100% rename from src/tc_bi_ortho/tc_hmat.irp.f rename to plugins/local/tc_bi_ortho/tc_hmat.irp.f diff --git a/src/tc_bi_ortho/tc_natorb.irp.f b/plugins/local/tc_bi_ortho/tc_natorb.irp.f similarity index 100% rename from src/tc_bi_ortho/tc_natorb.irp.f rename to plugins/local/tc_bi_ortho/tc_natorb.irp.f diff --git a/src/tc_bi_ortho/tc_prop.irp.f b/plugins/local/tc_bi_ortho/tc_prop.irp.f similarity index 100% rename from src/tc_bi_ortho/tc_prop.irp.f rename to plugins/local/tc_bi_ortho/tc_prop.irp.f diff --git a/src/tc_bi_ortho/tc_som.irp.f b/plugins/local/tc_bi_ortho/tc_som.irp.f similarity index 100% rename from src/tc_bi_ortho/tc_som.irp.f rename to plugins/local/tc_bi_ortho/tc_som.irp.f diff --git a/src/tc_bi_ortho/tc_utils.irp.f b/plugins/local/tc_bi_ortho/tc_utils.irp.f similarity index 100% rename from src/tc_bi_ortho/tc_utils.irp.f rename to plugins/local/tc_bi_ortho/tc_utils.irp.f diff --git a/src/tc_bi_ortho/test_natorb.irp.f b/plugins/local/tc_bi_ortho/test_natorb.irp.f similarity index 100% rename from src/tc_bi_ortho/test_natorb.irp.f rename to plugins/local/tc_bi_ortho/test_natorb.irp.f diff --git a/src/tc_bi_ortho/test_normal_order.irp.f b/plugins/local/tc_bi_ortho/test_normal_order.irp.f similarity index 100% rename from src/tc_bi_ortho/test_normal_order.irp.f rename to plugins/local/tc_bi_ortho/test_normal_order.irp.f diff --git a/src/tc_bi_ortho/test_s2_tc.irp.f b/plugins/local/tc_bi_ortho/test_s2_tc.irp.f similarity index 100% rename from src/tc_bi_ortho/test_s2_tc.irp.f rename to plugins/local/tc_bi_ortho/test_s2_tc.irp.f diff --git a/src/tc_bi_ortho/test_spin_dens.irp.f b/plugins/local/tc_bi_ortho/test_spin_dens.irp.f similarity index 100% rename from src/tc_bi_ortho/test_spin_dens.irp.f rename to plugins/local/tc_bi_ortho/test_spin_dens.irp.f diff --git a/src/tc_bi_ortho/test_tc_bi_ortho.irp.f b/plugins/local/tc_bi_ortho/test_tc_bi_ortho.irp.f similarity index 100% rename from src/tc_bi_ortho/test_tc_bi_ortho.irp.f rename to plugins/local/tc_bi_ortho/test_tc_bi_ortho.irp.f diff --git a/src/tc_bi_ortho/test_tc_fock.irp.f b/plugins/local/tc_bi_ortho/test_tc_fock.irp.f similarity index 100% rename from src/tc_bi_ortho/test_tc_fock.irp.f rename to plugins/local/tc_bi_ortho/test_tc_fock.irp.f diff --git a/src/tc_bi_ortho/test_tc_two_rdm.irp.f b/plugins/local/tc_bi_ortho/test_tc_two_rdm.irp.f similarity index 100% rename from src/tc_bi_ortho/test_tc_two_rdm.irp.f rename to plugins/local/tc_bi_ortho/test_tc_two_rdm.irp.f diff --git a/src/tc_bi_ortho/two_rdm_naive.irp.f b/plugins/local/tc_bi_ortho/two_rdm_naive.irp.f similarity index 100% rename from src/tc_bi_ortho/two_rdm_naive.irp.f rename to plugins/local/tc_bi_ortho/two_rdm_naive.irp.f diff --git a/src/tc_keywords/EZFIO.cfg b/plugins/local/tc_keywords/EZFIO.cfg similarity index 100% rename from src/tc_keywords/EZFIO.cfg rename to plugins/local/tc_keywords/EZFIO.cfg diff --git a/src/tc_keywords/NEED b/plugins/local/tc_keywords/NEED similarity index 100% rename from src/tc_keywords/NEED rename to plugins/local/tc_keywords/NEED diff --git a/src/tc_keywords/j1b_pen.irp.f b/plugins/local/tc_keywords/j1b_pen.irp.f similarity index 100% rename from src/tc_keywords/j1b_pen.irp.f rename to plugins/local/tc_keywords/j1b_pen.irp.f diff --git a/src/tc_keywords/tc_keywords.irp.f b/plugins/local/tc_keywords/tc_keywords.irp.f similarity index 100% rename from src/tc_keywords/tc_keywords.irp.f rename to plugins/local/tc_keywords/tc_keywords.irp.f diff --git a/src/tc_scf/11.tc_scf.bats b/plugins/local/tc_scf/11.tc_scf.bats similarity index 100% rename from src/tc_scf/11.tc_scf.bats rename to plugins/local/tc_scf/11.tc_scf.bats diff --git a/src/tc_scf/EZFIO.cfg b/plugins/local/tc_scf/EZFIO.cfg similarity index 100% rename from src/tc_scf/EZFIO.cfg rename to plugins/local/tc_scf/EZFIO.cfg diff --git a/src/tc_scf/NEED b/plugins/local/tc_scf/NEED similarity index 100% rename from src/tc_scf/NEED rename to plugins/local/tc_scf/NEED diff --git a/src/tc_scf/combine_lr_tcscf.irp.f b/plugins/local/tc_scf/combine_lr_tcscf.irp.f similarity index 100% rename from src/tc_scf/combine_lr_tcscf.irp.f rename to plugins/local/tc_scf/combine_lr_tcscf.irp.f diff --git a/src/tc_scf/diago_bi_ort_tcfock.irp.f b/plugins/local/tc_scf/diago_bi_ort_tcfock.irp.f similarity index 100% rename from src/tc_scf/diago_bi_ort_tcfock.irp.f rename to plugins/local/tc_scf/diago_bi_ort_tcfock.irp.f diff --git a/src/tc_scf/diago_vartcfock.irp.f b/plugins/local/tc_scf/diago_vartcfock.irp.f similarity index 100% rename from src/tc_scf/diago_vartcfock.irp.f rename to plugins/local/tc_scf/diago_vartcfock.irp.f diff --git a/src/tc_scf/diis_tcscf.irp.f b/plugins/local/tc_scf/diis_tcscf.irp.f similarity index 100% rename from src/tc_scf/diis_tcscf.irp.f rename to plugins/local/tc_scf/diis_tcscf.irp.f diff --git a/src/tc_scf/fock_3e_bi_ortho_cs.irp.f b/plugins/local/tc_scf/fock_3e_bi_ortho_cs.irp.f similarity index 100% rename from src/tc_scf/fock_3e_bi_ortho_cs.irp.f rename to plugins/local/tc_scf/fock_3e_bi_ortho_cs.irp.f diff --git a/src/tc_scf/fock_3e_bi_ortho_os.irp.f b/plugins/local/tc_scf/fock_3e_bi_ortho_os.irp.f similarity index 100% rename from src/tc_scf/fock_3e_bi_ortho_os.irp.f rename to plugins/local/tc_scf/fock_3e_bi_ortho_os.irp.f diff --git a/src/tc_scf/fock_3e_bi_ortho_uhf.irp.f b/plugins/local/tc_scf/fock_3e_bi_ortho_uhf.irp.f similarity index 100% rename from src/tc_scf/fock_3e_bi_ortho_uhf.irp.f rename to plugins/local/tc_scf/fock_3e_bi_ortho_uhf.irp.f diff --git a/src/tc_scf/fock_3e_bi_ortho_uhf_old.irp.f b/plugins/local/tc_scf/fock_3e_bi_ortho_uhf_old.irp.f similarity index 100% rename from src/tc_scf/fock_3e_bi_ortho_uhf_old.irp.f rename to plugins/local/tc_scf/fock_3e_bi_ortho_uhf_old.irp.f diff --git a/src/tc_scf/fock_hermit.irp.f b/plugins/local/tc_scf/fock_hermit.irp.f similarity index 100% rename from src/tc_scf/fock_hermit.irp.f rename to plugins/local/tc_scf/fock_hermit.irp.f diff --git a/src/tc_scf/fock_tc.irp.f b/plugins/local/tc_scf/fock_tc.irp.f similarity index 100% rename from src/tc_scf/fock_tc.irp.f rename to plugins/local/tc_scf/fock_tc.irp.f diff --git a/src/tc_scf/fock_tc_mo_tot.irp.f b/plugins/local/tc_scf/fock_tc_mo_tot.irp.f similarity index 100% rename from src/tc_scf/fock_tc_mo_tot.irp.f rename to plugins/local/tc_scf/fock_tc_mo_tot.irp.f diff --git a/src/tc_scf/fock_three_bi_ortho.irp.f b/plugins/local/tc_scf/fock_three_bi_ortho.irp.f similarity index 100% rename from src/tc_scf/fock_three_bi_ortho.irp.f rename to plugins/local/tc_scf/fock_three_bi_ortho.irp.f diff --git a/src/tc_scf/fock_three_hermit.irp.f b/plugins/local/tc_scf/fock_three_hermit.irp.f similarity index 100% rename from src/tc_scf/fock_three_hermit.irp.f rename to plugins/local/tc_scf/fock_three_hermit.irp.f diff --git a/src/tc_scf/fock_vartc.irp.f b/plugins/local/tc_scf/fock_vartc.irp.f similarity index 100% rename from src/tc_scf/fock_vartc.irp.f rename to plugins/local/tc_scf/fock_vartc.irp.f diff --git a/src/tc_scf/integrals_in_r_stuff.irp.f b/plugins/local/tc_scf/integrals_in_r_stuff.irp.f similarity index 100% rename from src/tc_scf/integrals_in_r_stuff.irp.f rename to plugins/local/tc_scf/integrals_in_r_stuff.irp.f diff --git a/src/tc_scf/minimize_tc_angles.irp.f b/plugins/local/tc_scf/minimize_tc_angles.irp.f similarity index 100% rename from src/tc_scf/minimize_tc_angles.irp.f rename to plugins/local/tc_scf/minimize_tc_angles.irp.f diff --git a/src/tc_scf/molden_lr_mos.irp.f b/plugins/local/tc_scf/molden_lr_mos.irp.f similarity index 100% rename from src/tc_scf/molden_lr_mos.irp.f rename to plugins/local/tc_scf/molden_lr_mos.irp.f diff --git a/src/tc_scf/print_fit_param.irp.f b/plugins/local/tc_scf/print_fit_param.irp.f similarity index 100% rename from src/tc_scf/print_fit_param.irp.f rename to plugins/local/tc_scf/print_fit_param.irp.f diff --git a/src/tc_scf/print_tcscf_energy.irp.f b/plugins/local/tc_scf/print_tcscf_energy.irp.f similarity index 100% rename from src/tc_scf/print_tcscf_energy.irp.f rename to plugins/local/tc_scf/print_tcscf_energy.irp.f diff --git a/src/tc_scf/rh_tcscf_diis.irp.f b/plugins/local/tc_scf/rh_tcscf_diis.irp.f similarity index 100% rename from src/tc_scf/rh_tcscf_diis.irp.f rename to plugins/local/tc_scf/rh_tcscf_diis.irp.f diff --git a/src/tc_scf/rh_tcscf_simple.irp.f b/plugins/local/tc_scf/rh_tcscf_simple.irp.f similarity index 100% rename from src/tc_scf/rh_tcscf_simple.irp.f rename to plugins/local/tc_scf/rh_tcscf_simple.irp.f diff --git a/src/tc_scf/rh_vartcscf_simple.irp.f b/plugins/local/tc_scf/rh_vartcscf_simple.irp.f similarity index 100% rename from src/tc_scf/rh_vartcscf_simple.irp.f rename to plugins/local/tc_scf/rh_vartcscf_simple.irp.f diff --git a/src/tc_scf/rotate_tcscf_orbitals.irp.f b/plugins/local/tc_scf/rotate_tcscf_orbitals.irp.f similarity index 100% rename from src/tc_scf/rotate_tcscf_orbitals.irp.f rename to plugins/local/tc_scf/rotate_tcscf_orbitals.irp.f diff --git a/src/tc_scf/routines_rotates.irp.f b/plugins/local/tc_scf/routines_rotates.irp.f similarity index 100% rename from src/tc_scf/routines_rotates.irp.f rename to plugins/local/tc_scf/routines_rotates.irp.f diff --git a/src/tc_scf/tc_petermann_factor.irp.f b/plugins/local/tc_scf/tc_petermann_factor.irp.f similarity index 100% rename from src/tc_scf/tc_petermann_factor.irp.f rename to plugins/local/tc_scf/tc_petermann_factor.irp.f diff --git a/src/tc_scf/tc_scf.irp.f b/plugins/local/tc_scf/tc_scf.irp.f similarity index 100% rename from src/tc_scf/tc_scf.irp.f rename to plugins/local/tc_scf/tc_scf.irp.f diff --git a/src/tc_scf/tc_scf_dm.irp.f b/plugins/local/tc_scf/tc_scf_dm.irp.f similarity index 100% rename from src/tc_scf/tc_scf_dm.irp.f rename to plugins/local/tc_scf/tc_scf_dm.irp.f diff --git a/src/tc_scf/tc_scf_energy.irp.f b/plugins/local/tc_scf/tc_scf_energy.irp.f similarity index 100% rename from src/tc_scf/tc_scf_energy.irp.f rename to plugins/local/tc_scf/tc_scf_energy.irp.f diff --git a/src/tc_scf/tcscf_energy_naive.irp.f b/plugins/local/tc_scf/tcscf_energy_naive.irp.f similarity index 100% rename from src/tc_scf/tcscf_energy_naive.irp.f rename to plugins/local/tc_scf/tcscf_energy_naive.irp.f diff --git a/src/tc_scf/test_int.irp.f b/plugins/local/tc_scf/test_int.irp.f similarity index 100% rename from src/tc_scf/test_int.irp.f rename to plugins/local/tc_scf/test_int.irp.f diff --git a/src/tc_scf/three_e_energy_bi_ortho.irp.f b/plugins/local/tc_scf/three_e_energy_bi_ortho.irp.f similarity index 100% rename from src/tc_scf/three_e_energy_bi_ortho.irp.f rename to plugins/local/tc_scf/three_e_energy_bi_ortho.irp.f diff --git a/src/utils_trust_region/EZFIO.cfg b/plugins/local/utils_trust_region/EZFIO.cfg similarity index 100% rename from src/utils_trust_region/EZFIO.cfg rename to plugins/local/utils_trust_region/EZFIO.cfg diff --git a/src/utils_trust_region/NEED b/plugins/local/utils_trust_region/NEED similarity index 100% rename from src/utils_trust_region/NEED rename to plugins/local/utils_trust_region/NEED diff --git a/src/utils_trust_region/README.md b/plugins/local/utils_trust_region/README.md similarity index 100% rename from src/utils_trust_region/README.md rename to plugins/local/utils_trust_region/README.md diff --git a/src/utils_trust_region/algo_trust.irp.f b/plugins/local/utils_trust_region/algo_trust.irp.f similarity index 100% rename from src/utils_trust_region/algo_trust.irp.f rename to plugins/local/utils_trust_region/algo_trust.irp.f diff --git a/src/utils_trust_region/apply_mo_rotation.irp.f b/plugins/local/utils_trust_region/apply_mo_rotation.irp.f similarity index 100% rename from src/utils_trust_region/apply_mo_rotation.irp.f rename to plugins/local/utils_trust_region/apply_mo_rotation.irp.f diff --git a/src/utils_trust_region/mat_to_vec_index.irp.f b/plugins/local/utils_trust_region/mat_to_vec_index.irp.f similarity index 100% rename from src/utils_trust_region/mat_to_vec_index.irp.f rename to plugins/local/utils_trust_region/mat_to_vec_index.irp.f diff --git a/src/utils_trust_region/org/TANGLE_org_mode.sh b/plugins/local/utils_trust_region/org/TANGLE_org_mode.sh similarity index 100% rename from src/utils_trust_region/org/TANGLE_org_mode.sh rename to plugins/local/utils_trust_region/org/TANGLE_org_mode.sh diff --git a/src/utils_trust_region/org/algo_trust.org b/plugins/local/utils_trust_region/org/algo_trust.org similarity index 100% rename from src/utils_trust_region/org/algo_trust.org rename to plugins/local/utils_trust_region/org/algo_trust.org diff --git a/src/utils_trust_region/org/apply_mo_rotation.org b/plugins/local/utils_trust_region/org/apply_mo_rotation.org similarity index 100% rename from src/utils_trust_region/org/apply_mo_rotation.org rename to plugins/local/utils_trust_region/org/apply_mo_rotation.org diff --git a/src/utils_trust_region/org/mat_to_vec_index.org b/plugins/local/utils_trust_region/org/mat_to_vec_index.org similarity index 100% rename from src/utils_trust_region/org/mat_to_vec_index.org rename to plugins/local/utils_trust_region/org/mat_to_vec_index.org diff --git a/src/utils_trust_region/org/rotation_matrix.org b/plugins/local/utils_trust_region/org/rotation_matrix.org similarity index 100% rename from src/utils_trust_region/org/rotation_matrix.org rename to plugins/local/utils_trust_region/org/rotation_matrix.org diff --git a/src/utils_trust_region/org/rotation_matrix_iterative.org b/plugins/local/utils_trust_region/org/rotation_matrix_iterative.org similarity index 100% rename from src/utils_trust_region/org/rotation_matrix_iterative.org rename to plugins/local/utils_trust_region/org/rotation_matrix_iterative.org diff --git a/src/utils_trust_region/org/sub_to_full_rotation_matrix.org b/plugins/local/utils_trust_region/org/sub_to_full_rotation_matrix.org similarity index 100% rename from src/utils_trust_region/org/sub_to_full_rotation_matrix.org rename to plugins/local/utils_trust_region/org/sub_to_full_rotation_matrix.org diff --git a/src/utils_trust_region/org/trust_region_expected_e.org b/plugins/local/utils_trust_region/org/trust_region_expected_e.org similarity index 100% rename from src/utils_trust_region/org/trust_region_expected_e.org rename to plugins/local/utils_trust_region/org/trust_region_expected_e.org diff --git a/src/utils_trust_region/org/trust_region_optimal_lambda.org b/plugins/local/utils_trust_region/org/trust_region_optimal_lambda.org similarity index 100% rename from src/utils_trust_region/org/trust_region_optimal_lambda.org rename to plugins/local/utils_trust_region/org/trust_region_optimal_lambda.org diff --git a/src/utils_trust_region/org/trust_region_rho.org b/plugins/local/utils_trust_region/org/trust_region_rho.org similarity index 100% rename from src/utils_trust_region/org/trust_region_rho.org rename to plugins/local/utils_trust_region/org/trust_region_rho.org diff --git a/src/utils_trust_region/org/trust_region_step.org b/plugins/local/utils_trust_region/org/trust_region_step.org similarity index 100% rename from src/utils_trust_region/org/trust_region_step.org rename to plugins/local/utils_trust_region/org/trust_region_step.org diff --git a/src/utils_trust_region/org/vec_to_mat_index.org b/plugins/local/utils_trust_region/org/vec_to_mat_index.org similarity index 100% rename from src/utils_trust_region/org/vec_to_mat_index.org rename to plugins/local/utils_trust_region/org/vec_to_mat_index.org diff --git a/src/utils_trust_region/org/vec_to_mat_v2.org b/plugins/local/utils_trust_region/org/vec_to_mat_v2.org similarity index 100% rename from src/utils_trust_region/org/vec_to_mat_v2.org rename to plugins/local/utils_trust_region/org/vec_to_mat_v2.org diff --git a/src/utils_trust_region/pi.h b/plugins/local/utils_trust_region/pi.h similarity index 100% rename from src/utils_trust_region/pi.h rename to plugins/local/utils_trust_region/pi.h diff --git a/src/utils_trust_region/rotation_matrix.irp.f b/plugins/local/utils_trust_region/rotation_matrix.irp.f similarity index 100% rename from src/utils_trust_region/rotation_matrix.irp.f rename to plugins/local/utils_trust_region/rotation_matrix.irp.f diff --git a/src/utils_trust_region/rotation_matrix_iterative.irp.f b/plugins/local/utils_trust_region/rotation_matrix_iterative.irp.f similarity index 100% rename from src/utils_trust_region/rotation_matrix_iterative.irp.f rename to plugins/local/utils_trust_region/rotation_matrix_iterative.irp.f diff --git a/src/utils_trust_region/sub_to_full_rotation_matrix.irp.f b/plugins/local/utils_trust_region/sub_to_full_rotation_matrix.irp.f similarity index 100% rename from src/utils_trust_region/sub_to_full_rotation_matrix.irp.f rename to plugins/local/utils_trust_region/sub_to_full_rotation_matrix.irp.f diff --git a/src/utils_trust_region/trust_region_expected_e.irp.f b/plugins/local/utils_trust_region/trust_region_expected_e.irp.f similarity index 100% rename from src/utils_trust_region/trust_region_expected_e.irp.f rename to plugins/local/utils_trust_region/trust_region_expected_e.irp.f diff --git a/src/utils_trust_region/trust_region_optimal_lambda.irp.f b/plugins/local/utils_trust_region/trust_region_optimal_lambda.irp.f similarity index 100% rename from src/utils_trust_region/trust_region_optimal_lambda.irp.f rename to plugins/local/utils_trust_region/trust_region_optimal_lambda.irp.f diff --git a/src/utils_trust_region/trust_region_rho.irp.f b/plugins/local/utils_trust_region/trust_region_rho.irp.f similarity index 100% rename from src/utils_trust_region/trust_region_rho.irp.f rename to plugins/local/utils_trust_region/trust_region_rho.irp.f diff --git a/src/utils_trust_region/trust_region_step.irp.f b/plugins/local/utils_trust_region/trust_region_step.irp.f similarity index 100% rename from src/utils_trust_region/trust_region_step.irp.f rename to plugins/local/utils_trust_region/trust_region_step.irp.f diff --git a/src/utils_trust_region/vec_to_mat_index.irp.f b/plugins/local/utils_trust_region/vec_to_mat_index.irp.f similarity index 100% rename from src/utils_trust_region/vec_to_mat_index.irp.f rename to plugins/local/utils_trust_region/vec_to_mat_index.irp.f diff --git a/src/utils_trust_region/vec_to_mat_v2.irp.f b/plugins/local/utils_trust_region/vec_to_mat_v2.irp.f similarity index 100% rename from src/utils_trust_region/vec_to_mat_v2.irp.f rename to plugins/local/utils_trust_region/vec_to_mat_v2.irp.f From 22ed2e8baf1d1711c1f3e7f2ed0117df6a5b54e3 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 7 Nov 2023 10:40:56 +0100 Subject: [PATCH 05/11] Fixed configure problem --- {plugins/local => src}/aux_quantities/EZFIO.cfg | 0 {plugins/local => src}/aux_quantities/NEED | 0 {plugins/local => src}/aux_quantities/README.rst | 0 {plugins/local => src}/cas_based_on_top/NEED | 0 {plugins/local => src}/cas_based_on_top/README.rst | 0 {plugins/local => src}/cas_based_on_top/c_i_a_v_mos.irp.f | 0 {plugins/local => src}/cas_based_on_top/cas_based_density.irp.f | 0 {plugins/local => src}/cas_based_on_top/cas_based_on_top.irp.f | 0 {plugins/local => src}/cas_based_on_top/cas_dens_prov.irp.f | 0 {plugins/local => src}/cas_based_on_top/cas_dens_rout.irp.f | 0 {plugins/local => src}/cas_based_on_top/cas_one_e_rdm.irp.f | 0 {plugins/local => src}/cas_based_on_top/eff_spin_dens.irp.f | 0 {plugins/local => src}/cas_based_on_top/example.irp.f | 0 {plugins/local => src}/cas_based_on_top/on_top_cas_prov.irp.f | 0 {plugins/local => src}/cas_based_on_top/on_top_cas_rout.irp.f | 0 {plugins/local => src}/cas_based_on_top/on_top_grad.irp.f | 0 {plugins/local => src}/cas_based_on_top/two_body_dens_rout.irp.f | 0 {plugins/local => src}/mu_of_r/EZFIO.cfg | 0 {plugins/local => src}/mu_of_r/NEED | 0 {plugins/local => src}/mu_of_r/README.rst | 0 {plugins/local => src}/mu_of_r/basis_def.irp.f | 0 {plugins/local => src}/mu_of_r/example.irp.f | 0 {plugins/local => src}/mu_of_r/f_hf_utils.irp.f | 0 {plugins/local => src}/mu_of_r/f_psi_i_a_v_utils.irp.f | 0 {plugins/local => src}/mu_of_r/f_psi_old.irp.f | 0 {plugins/local => src}/mu_of_r/f_psi_utils.irp.f | 0 {plugins/local => src}/mu_of_r/f_val_general.irp.f | 0 {plugins/local => src}/mu_of_r/mu_of_r_conditions.irp.f | 0 {plugins/local => src}/mu_of_r/test_proj_op.irp.f | 0 {plugins/local => src}/utils_trust_region/EZFIO.cfg | 0 {plugins/local => src}/utils_trust_region/NEED | 0 {plugins/local => src}/utils_trust_region/README.md | 0 {plugins/local => src}/utils_trust_region/algo_trust.irp.f | 0 {plugins/local => src}/utils_trust_region/apply_mo_rotation.irp.f | 0 {plugins/local => src}/utils_trust_region/mat_to_vec_index.irp.f | 0 {plugins/local => src}/utils_trust_region/org/TANGLE_org_mode.sh | 0 {plugins/local => src}/utils_trust_region/org/algo_trust.org | 0 .../local => src}/utils_trust_region/org/apply_mo_rotation.org | 0 .../local => src}/utils_trust_region/org/mat_to_vec_index.org | 0 {plugins/local => src}/utils_trust_region/org/rotation_matrix.org | 0 .../utils_trust_region/org/rotation_matrix_iterative.org | 0 .../utils_trust_region/org/sub_to_full_rotation_matrix.org | 0 .../utils_trust_region/org/trust_region_expected_e.org | 0 .../utils_trust_region/org/trust_region_optimal_lambda.org | 0 .../local => src}/utils_trust_region/org/trust_region_rho.org | 0 .../local => src}/utils_trust_region/org/trust_region_step.org | 0 .../local => src}/utils_trust_region/org/vec_to_mat_index.org | 0 {plugins/local => src}/utils_trust_region/org/vec_to_mat_v2.org | 0 {plugins/local => src}/utils_trust_region/pi.h | 0 {plugins/local => src}/utils_trust_region/rotation_matrix.irp.f | 0 .../utils_trust_region/rotation_matrix_iterative.irp.f | 0 .../utils_trust_region/sub_to_full_rotation_matrix.irp.f | 0 .../utils_trust_region/trust_region_expected_e.irp.f | 0 .../utils_trust_region/trust_region_optimal_lambda.irp.f | 0 {plugins/local => src}/utils_trust_region/trust_region_rho.irp.f | 0 {plugins/local => src}/utils_trust_region/trust_region_step.irp.f | 0 {plugins/local => src}/utils_trust_region/vec_to_mat_index.irp.f | 0 {plugins/local => src}/utils_trust_region/vec_to_mat_v2.irp.f | 0 58 files changed, 0 insertions(+), 0 deletions(-) rename {plugins/local => src}/aux_quantities/EZFIO.cfg (100%) rename {plugins/local => src}/aux_quantities/NEED (100%) rename {plugins/local => src}/aux_quantities/README.rst (100%) rename {plugins/local => src}/cas_based_on_top/NEED (100%) rename {plugins/local => src}/cas_based_on_top/README.rst (100%) rename {plugins/local => src}/cas_based_on_top/c_i_a_v_mos.irp.f (100%) rename {plugins/local => src}/cas_based_on_top/cas_based_density.irp.f (100%) rename {plugins/local => src}/cas_based_on_top/cas_based_on_top.irp.f (100%) rename {plugins/local => src}/cas_based_on_top/cas_dens_prov.irp.f (100%) rename {plugins/local => src}/cas_based_on_top/cas_dens_rout.irp.f (100%) rename {plugins/local => src}/cas_based_on_top/cas_one_e_rdm.irp.f (100%) rename {plugins/local => src}/cas_based_on_top/eff_spin_dens.irp.f (100%) rename {plugins/local => src}/cas_based_on_top/example.irp.f (100%) rename {plugins/local => src}/cas_based_on_top/on_top_cas_prov.irp.f (100%) rename {plugins/local => src}/cas_based_on_top/on_top_cas_rout.irp.f (100%) rename {plugins/local => src}/cas_based_on_top/on_top_grad.irp.f (100%) rename {plugins/local => src}/cas_based_on_top/two_body_dens_rout.irp.f (100%) rename {plugins/local => src}/mu_of_r/EZFIO.cfg (100%) rename {plugins/local => src}/mu_of_r/NEED (100%) rename {plugins/local => src}/mu_of_r/README.rst (100%) rename {plugins/local => src}/mu_of_r/basis_def.irp.f (100%) rename {plugins/local => src}/mu_of_r/example.irp.f (100%) rename {plugins/local => src}/mu_of_r/f_hf_utils.irp.f (100%) rename {plugins/local => src}/mu_of_r/f_psi_i_a_v_utils.irp.f (100%) rename {plugins/local => src}/mu_of_r/f_psi_old.irp.f (100%) rename {plugins/local => src}/mu_of_r/f_psi_utils.irp.f (100%) rename {plugins/local => src}/mu_of_r/f_val_general.irp.f (100%) rename {plugins/local => src}/mu_of_r/mu_of_r_conditions.irp.f (100%) rename {plugins/local => src}/mu_of_r/test_proj_op.irp.f (100%) rename {plugins/local => src}/utils_trust_region/EZFIO.cfg (100%) rename {plugins/local => src}/utils_trust_region/NEED (100%) rename {plugins/local => src}/utils_trust_region/README.md (100%) rename {plugins/local => src}/utils_trust_region/algo_trust.irp.f (100%) rename {plugins/local => src}/utils_trust_region/apply_mo_rotation.irp.f (100%) rename {plugins/local => src}/utils_trust_region/mat_to_vec_index.irp.f (100%) rename {plugins/local => src}/utils_trust_region/org/TANGLE_org_mode.sh (100%) rename {plugins/local => src}/utils_trust_region/org/algo_trust.org (100%) rename {plugins/local => src}/utils_trust_region/org/apply_mo_rotation.org (100%) rename {plugins/local => src}/utils_trust_region/org/mat_to_vec_index.org (100%) rename {plugins/local => src}/utils_trust_region/org/rotation_matrix.org (100%) rename {plugins/local => src}/utils_trust_region/org/rotation_matrix_iterative.org (100%) rename {plugins/local => src}/utils_trust_region/org/sub_to_full_rotation_matrix.org (100%) rename {plugins/local => src}/utils_trust_region/org/trust_region_expected_e.org (100%) rename {plugins/local => src}/utils_trust_region/org/trust_region_optimal_lambda.org (100%) rename {plugins/local => src}/utils_trust_region/org/trust_region_rho.org (100%) rename {plugins/local => src}/utils_trust_region/org/trust_region_step.org (100%) rename {plugins/local => src}/utils_trust_region/org/vec_to_mat_index.org (100%) rename {plugins/local => src}/utils_trust_region/org/vec_to_mat_v2.org (100%) rename {plugins/local => src}/utils_trust_region/pi.h (100%) rename {plugins/local => src}/utils_trust_region/rotation_matrix.irp.f (100%) rename {plugins/local => src}/utils_trust_region/rotation_matrix_iterative.irp.f (100%) rename {plugins/local => src}/utils_trust_region/sub_to_full_rotation_matrix.irp.f (100%) rename {plugins/local => src}/utils_trust_region/trust_region_expected_e.irp.f (100%) rename {plugins/local => src}/utils_trust_region/trust_region_optimal_lambda.irp.f (100%) rename {plugins/local => src}/utils_trust_region/trust_region_rho.irp.f (100%) rename {plugins/local => src}/utils_trust_region/trust_region_step.irp.f (100%) rename {plugins/local => src}/utils_trust_region/vec_to_mat_index.irp.f (100%) rename {plugins/local => src}/utils_trust_region/vec_to_mat_v2.irp.f (100%) diff --git a/plugins/local/aux_quantities/EZFIO.cfg b/src/aux_quantities/EZFIO.cfg similarity index 100% rename from plugins/local/aux_quantities/EZFIO.cfg rename to src/aux_quantities/EZFIO.cfg diff --git a/plugins/local/aux_quantities/NEED b/src/aux_quantities/NEED similarity index 100% rename from plugins/local/aux_quantities/NEED rename to src/aux_quantities/NEED diff --git a/plugins/local/aux_quantities/README.rst b/src/aux_quantities/README.rst similarity index 100% rename from plugins/local/aux_quantities/README.rst rename to src/aux_quantities/README.rst diff --git a/plugins/local/cas_based_on_top/NEED b/src/cas_based_on_top/NEED similarity index 100% rename from plugins/local/cas_based_on_top/NEED rename to src/cas_based_on_top/NEED diff --git a/plugins/local/cas_based_on_top/README.rst b/src/cas_based_on_top/README.rst similarity index 100% rename from plugins/local/cas_based_on_top/README.rst rename to src/cas_based_on_top/README.rst diff --git a/plugins/local/cas_based_on_top/c_i_a_v_mos.irp.f b/src/cas_based_on_top/c_i_a_v_mos.irp.f similarity index 100% rename from plugins/local/cas_based_on_top/c_i_a_v_mos.irp.f rename to src/cas_based_on_top/c_i_a_v_mos.irp.f diff --git a/plugins/local/cas_based_on_top/cas_based_density.irp.f b/src/cas_based_on_top/cas_based_density.irp.f similarity index 100% rename from plugins/local/cas_based_on_top/cas_based_density.irp.f rename to src/cas_based_on_top/cas_based_density.irp.f diff --git a/plugins/local/cas_based_on_top/cas_based_on_top.irp.f b/src/cas_based_on_top/cas_based_on_top.irp.f similarity index 100% rename from plugins/local/cas_based_on_top/cas_based_on_top.irp.f rename to src/cas_based_on_top/cas_based_on_top.irp.f diff --git a/plugins/local/cas_based_on_top/cas_dens_prov.irp.f b/src/cas_based_on_top/cas_dens_prov.irp.f similarity index 100% rename from plugins/local/cas_based_on_top/cas_dens_prov.irp.f rename to src/cas_based_on_top/cas_dens_prov.irp.f diff --git a/plugins/local/cas_based_on_top/cas_dens_rout.irp.f b/src/cas_based_on_top/cas_dens_rout.irp.f similarity index 100% rename from plugins/local/cas_based_on_top/cas_dens_rout.irp.f rename to src/cas_based_on_top/cas_dens_rout.irp.f diff --git a/plugins/local/cas_based_on_top/cas_one_e_rdm.irp.f b/src/cas_based_on_top/cas_one_e_rdm.irp.f similarity index 100% rename from plugins/local/cas_based_on_top/cas_one_e_rdm.irp.f rename to src/cas_based_on_top/cas_one_e_rdm.irp.f diff --git a/plugins/local/cas_based_on_top/eff_spin_dens.irp.f b/src/cas_based_on_top/eff_spin_dens.irp.f similarity index 100% rename from plugins/local/cas_based_on_top/eff_spin_dens.irp.f rename to src/cas_based_on_top/eff_spin_dens.irp.f diff --git a/plugins/local/cas_based_on_top/example.irp.f b/src/cas_based_on_top/example.irp.f similarity index 100% rename from plugins/local/cas_based_on_top/example.irp.f rename to src/cas_based_on_top/example.irp.f diff --git a/plugins/local/cas_based_on_top/on_top_cas_prov.irp.f b/src/cas_based_on_top/on_top_cas_prov.irp.f similarity index 100% rename from plugins/local/cas_based_on_top/on_top_cas_prov.irp.f rename to src/cas_based_on_top/on_top_cas_prov.irp.f diff --git a/plugins/local/cas_based_on_top/on_top_cas_rout.irp.f b/src/cas_based_on_top/on_top_cas_rout.irp.f similarity index 100% rename from plugins/local/cas_based_on_top/on_top_cas_rout.irp.f rename to src/cas_based_on_top/on_top_cas_rout.irp.f diff --git a/plugins/local/cas_based_on_top/on_top_grad.irp.f b/src/cas_based_on_top/on_top_grad.irp.f similarity index 100% rename from plugins/local/cas_based_on_top/on_top_grad.irp.f rename to src/cas_based_on_top/on_top_grad.irp.f diff --git a/plugins/local/cas_based_on_top/two_body_dens_rout.irp.f b/src/cas_based_on_top/two_body_dens_rout.irp.f similarity index 100% rename from plugins/local/cas_based_on_top/two_body_dens_rout.irp.f rename to src/cas_based_on_top/two_body_dens_rout.irp.f diff --git a/plugins/local/mu_of_r/EZFIO.cfg b/src/mu_of_r/EZFIO.cfg similarity index 100% rename from plugins/local/mu_of_r/EZFIO.cfg rename to src/mu_of_r/EZFIO.cfg diff --git a/plugins/local/mu_of_r/NEED b/src/mu_of_r/NEED similarity index 100% rename from plugins/local/mu_of_r/NEED rename to src/mu_of_r/NEED diff --git a/plugins/local/mu_of_r/README.rst b/src/mu_of_r/README.rst similarity index 100% rename from plugins/local/mu_of_r/README.rst rename to src/mu_of_r/README.rst diff --git a/plugins/local/mu_of_r/basis_def.irp.f b/src/mu_of_r/basis_def.irp.f similarity index 100% rename from plugins/local/mu_of_r/basis_def.irp.f rename to src/mu_of_r/basis_def.irp.f diff --git a/plugins/local/mu_of_r/example.irp.f b/src/mu_of_r/example.irp.f similarity index 100% rename from plugins/local/mu_of_r/example.irp.f rename to src/mu_of_r/example.irp.f diff --git a/plugins/local/mu_of_r/f_hf_utils.irp.f b/src/mu_of_r/f_hf_utils.irp.f similarity index 100% rename from plugins/local/mu_of_r/f_hf_utils.irp.f rename to src/mu_of_r/f_hf_utils.irp.f diff --git a/plugins/local/mu_of_r/f_psi_i_a_v_utils.irp.f b/src/mu_of_r/f_psi_i_a_v_utils.irp.f similarity index 100% rename from plugins/local/mu_of_r/f_psi_i_a_v_utils.irp.f rename to src/mu_of_r/f_psi_i_a_v_utils.irp.f diff --git a/plugins/local/mu_of_r/f_psi_old.irp.f b/src/mu_of_r/f_psi_old.irp.f similarity index 100% rename from plugins/local/mu_of_r/f_psi_old.irp.f rename to src/mu_of_r/f_psi_old.irp.f diff --git a/plugins/local/mu_of_r/f_psi_utils.irp.f b/src/mu_of_r/f_psi_utils.irp.f similarity index 100% rename from plugins/local/mu_of_r/f_psi_utils.irp.f rename to src/mu_of_r/f_psi_utils.irp.f diff --git a/plugins/local/mu_of_r/f_val_general.irp.f b/src/mu_of_r/f_val_general.irp.f similarity index 100% rename from plugins/local/mu_of_r/f_val_general.irp.f rename to src/mu_of_r/f_val_general.irp.f diff --git a/plugins/local/mu_of_r/mu_of_r_conditions.irp.f b/src/mu_of_r/mu_of_r_conditions.irp.f similarity index 100% rename from plugins/local/mu_of_r/mu_of_r_conditions.irp.f rename to src/mu_of_r/mu_of_r_conditions.irp.f diff --git a/plugins/local/mu_of_r/test_proj_op.irp.f b/src/mu_of_r/test_proj_op.irp.f similarity index 100% rename from plugins/local/mu_of_r/test_proj_op.irp.f rename to src/mu_of_r/test_proj_op.irp.f diff --git a/plugins/local/utils_trust_region/EZFIO.cfg b/src/utils_trust_region/EZFIO.cfg similarity index 100% rename from plugins/local/utils_trust_region/EZFIO.cfg rename to src/utils_trust_region/EZFIO.cfg diff --git a/plugins/local/utils_trust_region/NEED b/src/utils_trust_region/NEED similarity index 100% rename from plugins/local/utils_trust_region/NEED rename to src/utils_trust_region/NEED diff --git a/plugins/local/utils_trust_region/README.md b/src/utils_trust_region/README.md similarity index 100% rename from plugins/local/utils_trust_region/README.md rename to src/utils_trust_region/README.md diff --git a/plugins/local/utils_trust_region/algo_trust.irp.f b/src/utils_trust_region/algo_trust.irp.f similarity index 100% rename from plugins/local/utils_trust_region/algo_trust.irp.f rename to src/utils_trust_region/algo_trust.irp.f diff --git a/plugins/local/utils_trust_region/apply_mo_rotation.irp.f b/src/utils_trust_region/apply_mo_rotation.irp.f similarity index 100% rename from plugins/local/utils_trust_region/apply_mo_rotation.irp.f rename to src/utils_trust_region/apply_mo_rotation.irp.f diff --git a/plugins/local/utils_trust_region/mat_to_vec_index.irp.f b/src/utils_trust_region/mat_to_vec_index.irp.f similarity index 100% rename from plugins/local/utils_trust_region/mat_to_vec_index.irp.f rename to src/utils_trust_region/mat_to_vec_index.irp.f diff --git a/plugins/local/utils_trust_region/org/TANGLE_org_mode.sh b/src/utils_trust_region/org/TANGLE_org_mode.sh similarity index 100% rename from plugins/local/utils_trust_region/org/TANGLE_org_mode.sh rename to src/utils_trust_region/org/TANGLE_org_mode.sh diff --git a/plugins/local/utils_trust_region/org/algo_trust.org b/src/utils_trust_region/org/algo_trust.org similarity index 100% rename from plugins/local/utils_trust_region/org/algo_trust.org rename to src/utils_trust_region/org/algo_trust.org diff --git a/plugins/local/utils_trust_region/org/apply_mo_rotation.org b/src/utils_trust_region/org/apply_mo_rotation.org similarity index 100% rename from plugins/local/utils_trust_region/org/apply_mo_rotation.org rename to src/utils_trust_region/org/apply_mo_rotation.org diff --git a/plugins/local/utils_trust_region/org/mat_to_vec_index.org b/src/utils_trust_region/org/mat_to_vec_index.org similarity index 100% rename from plugins/local/utils_trust_region/org/mat_to_vec_index.org rename to src/utils_trust_region/org/mat_to_vec_index.org diff --git a/plugins/local/utils_trust_region/org/rotation_matrix.org b/src/utils_trust_region/org/rotation_matrix.org similarity index 100% rename from plugins/local/utils_trust_region/org/rotation_matrix.org rename to src/utils_trust_region/org/rotation_matrix.org diff --git a/plugins/local/utils_trust_region/org/rotation_matrix_iterative.org b/src/utils_trust_region/org/rotation_matrix_iterative.org similarity index 100% rename from plugins/local/utils_trust_region/org/rotation_matrix_iterative.org rename to src/utils_trust_region/org/rotation_matrix_iterative.org diff --git a/plugins/local/utils_trust_region/org/sub_to_full_rotation_matrix.org b/src/utils_trust_region/org/sub_to_full_rotation_matrix.org similarity index 100% rename from plugins/local/utils_trust_region/org/sub_to_full_rotation_matrix.org rename to src/utils_trust_region/org/sub_to_full_rotation_matrix.org diff --git a/plugins/local/utils_trust_region/org/trust_region_expected_e.org b/src/utils_trust_region/org/trust_region_expected_e.org similarity index 100% rename from plugins/local/utils_trust_region/org/trust_region_expected_e.org rename to src/utils_trust_region/org/trust_region_expected_e.org diff --git a/plugins/local/utils_trust_region/org/trust_region_optimal_lambda.org b/src/utils_trust_region/org/trust_region_optimal_lambda.org similarity index 100% rename from plugins/local/utils_trust_region/org/trust_region_optimal_lambda.org rename to src/utils_trust_region/org/trust_region_optimal_lambda.org diff --git a/plugins/local/utils_trust_region/org/trust_region_rho.org b/src/utils_trust_region/org/trust_region_rho.org similarity index 100% rename from plugins/local/utils_trust_region/org/trust_region_rho.org rename to src/utils_trust_region/org/trust_region_rho.org diff --git a/plugins/local/utils_trust_region/org/trust_region_step.org b/src/utils_trust_region/org/trust_region_step.org similarity index 100% rename from plugins/local/utils_trust_region/org/trust_region_step.org rename to src/utils_trust_region/org/trust_region_step.org diff --git a/plugins/local/utils_trust_region/org/vec_to_mat_index.org b/src/utils_trust_region/org/vec_to_mat_index.org similarity index 100% rename from plugins/local/utils_trust_region/org/vec_to_mat_index.org rename to src/utils_trust_region/org/vec_to_mat_index.org diff --git a/plugins/local/utils_trust_region/org/vec_to_mat_v2.org b/src/utils_trust_region/org/vec_to_mat_v2.org similarity index 100% rename from plugins/local/utils_trust_region/org/vec_to_mat_v2.org rename to src/utils_trust_region/org/vec_to_mat_v2.org diff --git a/plugins/local/utils_trust_region/pi.h b/src/utils_trust_region/pi.h similarity index 100% rename from plugins/local/utils_trust_region/pi.h rename to src/utils_trust_region/pi.h diff --git a/plugins/local/utils_trust_region/rotation_matrix.irp.f b/src/utils_trust_region/rotation_matrix.irp.f similarity index 100% rename from plugins/local/utils_trust_region/rotation_matrix.irp.f rename to src/utils_trust_region/rotation_matrix.irp.f diff --git a/plugins/local/utils_trust_region/rotation_matrix_iterative.irp.f b/src/utils_trust_region/rotation_matrix_iterative.irp.f similarity index 100% rename from plugins/local/utils_trust_region/rotation_matrix_iterative.irp.f rename to src/utils_trust_region/rotation_matrix_iterative.irp.f diff --git a/plugins/local/utils_trust_region/sub_to_full_rotation_matrix.irp.f b/src/utils_trust_region/sub_to_full_rotation_matrix.irp.f similarity index 100% rename from plugins/local/utils_trust_region/sub_to_full_rotation_matrix.irp.f rename to src/utils_trust_region/sub_to_full_rotation_matrix.irp.f diff --git a/plugins/local/utils_trust_region/trust_region_expected_e.irp.f b/src/utils_trust_region/trust_region_expected_e.irp.f similarity index 100% rename from plugins/local/utils_trust_region/trust_region_expected_e.irp.f rename to src/utils_trust_region/trust_region_expected_e.irp.f diff --git a/plugins/local/utils_trust_region/trust_region_optimal_lambda.irp.f b/src/utils_trust_region/trust_region_optimal_lambda.irp.f similarity index 100% rename from plugins/local/utils_trust_region/trust_region_optimal_lambda.irp.f rename to src/utils_trust_region/trust_region_optimal_lambda.irp.f diff --git a/plugins/local/utils_trust_region/trust_region_rho.irp.f b/src/utils_trust_region/trust_region_rho.irp.f similarity index 100% rename from plugins/local/utils_trust_region/trust_region_rho.irp.f rename to src/utils_trust_region/trust_region_rho.irp.f diff --git a/plugins/local/utils_trust_region/trust_region_step.irp.f b/src/utils_trust_region/trust_region_step.irp.f similarity index 100% rename from plugins/local/utils_trust_region/trust_region_step.irp.f rename to src/utils_trust_region/trust_region_step.irp.f diff --git a/plugins/local/utils_trust_region/vec_to_mat_index.irp.f b/src/utils_trust_region/vec_to_mat_index.irp.f similarity index 100% rename from plugins/local/utils_trust_region/vec_to_mat_index.irp.f rename to src/utils_trust_region/vec_to_mat_index.irp.f diff --git a/plugins/local/utils_trust_region/vec_to_mat_v2.irp.f b/src/utils_trust_region/vec_to_mat_v2.irp.f similarity index 100% rename from plugins/local/utils_trust_region/vec_to_mat_v2.irp.f rename to src/utils_trust_region/vec_to_mat_v2.irp.f From 62386b2dbdc1ab3b9e70ba6940e6d9c321e7dffa Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 7 Nov 2023 10:42:19 +0100 Subject: [PATCH 06/11] Set qmckl as optional --- configure | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/configure b/configure index 7fd73839..e211cfd7 100755 --- a/configure +++ b/configure @@ -195,7 +195,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then fi if [[ ${PACKAGES} = all ]] ; then - PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats trexio qmckl" + PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats trexio" fi @@ -402,11 +402,11 @@ if [[ ${TREXIO} = $(not_found) ]] ; then fail fi -QMCKL=$(find_lib -lqmckl) -if [[ ${QMCKL} = $(not_found) ]] ; then - error "QMCkl (qmckl | qmckl-intel) is not installed." - fail -fi +#QMCKL=$(find_lib -lqmckl) +#if [[ ${QMCKL} = $(not_found) ]] ; then +# error "QMCkl (qmckl | qmckl-intel) is not installed." +# fail +#fi F77ZMQ=$(find_lib -lzmq -lf77zmq -lpthread) if [[ ${F77ZMQ} = $(not_found) ]] ; then From c41737b49409ee1d85e278bb15bfeace5adeb8e7 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 7 Nov 2023 11:12:10 +0100 Subject: [PATCH 07/11] Fixing compilation --- {src => plugins/local}/qmckl/LIB | 0 {src => plugins/local}/qmckl/NEED | 0 {src => plugins/local}/qmckl/README.md | 0 {src => plugins/local}/qmckl/qmckl.F90 | 0 4 files changed, 0 insertions(+), 0 deletions(-) rename {src => plugins/local}/qmckl/LIB (100%) rename {src => plugins/local}/qmckl/NEED (100%) rename {src => plugins/local}/qmckl/README.md (100%) rename {src => plugins/local}/qmckl/qmckl.F90 (100%) diff --git a/src/qmckl/LIB b/plugins/local/qmckl/LIB similarity index 100% rename from src/qmckl/LIB rename to plugins/local/qmckl/LIB diff --git a/src/qmckl/NEED b/plugins/local/qmckl/NEED similarity index 100% rename from src/qmckl/NEED rename to plugins/local/qmckl/NEED diff --git a/src/qmckl/README.md b/plugins/local/qmckl/README.md similarity index 100% rename from src/qmckl/README.md rename to plugins/local/qmckl/README.md diff --git a/src/qmckl/qmckl.F90 b/plugins/local/qmckl/qmckl.F90 similarity index 100% rename from src/qmckl/qmckl.F90 rename to plugins/local/qmckl/qmckl.F90 From c0e76b8f267c3185e20bd24dab9f118f18bc0553 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 7 Nov 2023 11:28:18 +0100 Subject: [PATCH 08/11] More robust zcat --- bin/zcat | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/bin/zcat b/bin/zcat index 715d4842..7ccecf07 100755 --- a/bin/zcat +++ b/bin/zcat @@ -16,7 +16,8 @@ with gzip.open("$1", "rt") as f: EOF fi else - command=$(which -a zcat | grep -v 'qp2/bin/' | head -1) + SCRIPTPATH="$( cd -- "$(dirname "$0")" >/dev/null 2>&1 ; pwd -P )" + command=$(which -a zcat | grep -v "$SCRIPTPATH/" | head -1) exec $command $@ fi From 7690a8d654403be06c84ebe89e7f09297243db74 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 7 Nov 2023 11:50:41 +0100 Subject: [PATCH 09/11] Fix bug in casscf --- src/casscf_cipsi/casscf.irp.f | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/casscf_cipsi/casscf.irp.f b/src/casscf_cipsi/casscf.irp.f index ba4d8eea..addca236 100644 --- a/src/casscf_cipsi/casscf.irp.f +++ b/src/casscf_cipsi/casscf.irp.f @@ -58,8 +58,10 @@ subroutine run ! if(n_states == 1)then ! call ezfio_get_casscf_cipsi_energy_pt2(E_PT2) ! call ezfio_get_casscf_cipsi_energy(PT2) - call write_double(6,E_PT2(1:N_states),'E + PT2 energy = ') - call write_double(6,PT2(1:N_states),' PT2 = ') + do istate=1,N_states + call write_double(6,E_PT2(istate),'E + PT2 energy = ') + call write_double(6,PT2(istate),' PT2 = ') + enddo call write_double(6,pt2_max,' PT2_MAX = ') ! endif From d4d4393956fa38b5f2b3eb2e8699bf89e38490ca Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sat, 11 Nov 2023 16:13:23 +0100 Subject: [PATCH 10/11] cas_ful -> cas_full --- ocaml/qptypes_generator.ml | 4 +- plugins/local/basis_correction/README.rst | 2 +- .../local/basis_correction/pbe_on_top.irp.f | 6 +- .../basis_correction/print_routine.irp.f | 14 +- scripts/qp_import_trexio.py | 1 + src/hartree_fock/fock_matrix_hf.irp.f | 1 - src/mo_two_e_ints/mo_bi_integrals_erf.irp.f | 139 ++++++++++++++++-- src/mu_of_r/EZFIO.cfg | 2 +- src/mu_of_r/mu_of_r_conditions.irp.f | 2 +- src/mu_of_r/test_proj_op.irp.f | 2 +- .../state_av_full_orb_2_rdm.irp.f | 9 +- src/utils/constants.include.F | 2 +- 12 files changed, 146 insertions(+), 38 deletions(-) diff --git a/ocaml/qptypes_generator.ml b/ocaml/qptypes_generator.ml index a5ac22f2..32506650 100644 --- a/ocaml/qptypes_generator.ml +++ b/ocaml/qptypes_generator.ml @@ -154,8 +154,8 @@ let input_ezfio = " * N_int_number : int determinants_n_int - 1 : 30 - N_int > 30 + 1 : 128 + N_int > 128 * Det_number : int determinants_n_det diff --git a/plugins/local/basis_correction/README.rst b/plugins/local/basis_correction/README.rst index 311fec1c..7669a9b2 100644 --- a/plugins/local/basis_correction/README.rst +++ b/plugins/local/basis_correction/README.rst @@ -12,7 +12,7 @@ This basis set correction relies mainy on : When HF is a qualitative representation of the electron pairs (i.e. weakly correlated systems), such an approach for \mu(r) is OK. See for instance JPCL, 10, 2931-2937 (2019) for typical flavours of the results. Thanks to the trivial nature of such a two-body rdm, the equation (22) of J. Chem. Phys. 149, 194301 (2018) can be rewritten in a very efficient way, and therefore the limiting factor of such an approach is the AO->MO four-index transformation of the two-electron integrals. - b) "mu_of_r_potential = cas_ful" uses the two-body rdm of CAS-like wave function (i.e. linear combination of Slater determinants developped in an active space with the MOs stored in the EZFIO folder). + b) "mu_of_r_potential = cas_full" uses the two-body rdm of CAS-like wave function (i.e. linear combination of Slater determinants developped in an active space with the MOs stored in the EZFIO folder). If the CAS is properly chosen (i.e. the CAS-like wave function qualitatively represents the wave function of the systems), then such an approach is OK for \mu(r) even in the case of strong correlation. +) The use of DFT correlation functionals with multi-determinant reference (Ecmd). These functionals are originally defined in the RS-DFT framework (see for instance Theor. Chem. Acc.114, 305(2005)) and design to capture short-range correlation effects. A important quantity arising in the Ecmd is the exact on-top pair density of the system, and the main differences of approximated Ecmd relies on different approximations for the exact on-top pair density. diff --git a/plugins/local/basis_correction/pbe_on_top.irp.f b/plugins/local/basis_correction/pbe_on_top.irp.f index 9167f459..be3a23d7 100644 --- a/plugins/local/basis_correction/pbe_on_top.irp.f +++ b/plugins/local/basis_correction/pbe_on_top.irp.f @@ -39,7 +39,7 @@ grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate) grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate) - if(mu_of_r_potential == "cas_ful")then + if(mu_of_r_potential == "cas_full")then ! You take the on-top of the CAS wave function which is computed with mu(r) on_top = on_top_cas_mu_r(ipoint,istate) else @@ -101,7 +101,7 @@ grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate) grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate) - if(mu_of_r_potential == "cas_ful")then + if(mu_of_r_potential == "cas_full")then ! You take the on-top of the CAS wave function which is computed with mu(r) on_top = on_top_cas_mu_r(ipoint,istate) else @@ -163,7 +163,7 @@ grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate) grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate) - if(mu_of_r_potential == "cas_ful")then + if(mu_of_r_potential == "cas_full")then ! You take the on-top of the CAS wave function which is computed with mu(r) on_top = on_top_cas_mu_r(ipoint,istate) else diff --git a/plugins/local/basis_correction/print_routine.irp.f b/plugins/local/basis_correction/print_routine.irp.f index c2558d22..96faba30 100644 --- a/plugins/local/basis_correction/print_routine.irp.f +++ b/plugins/local/basis_correction/print_routine.irp.f @@ -4,8 +4,8 @@ subroutine print_basis_correction provide mu_average_prov if(mu_of_r_potential.EQ."hf")then provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r - else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated")then - provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r + else if(mu_of_r_potential.EQ."cas_full".or.mu_of_r_potential.EQ."cas_truncated")then + provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r provide ecmd_pbe_on_top_mu_of_r ecmd_pbe_on_top_su_mu_of_r endif @@ -25,7 +25,7 @@ subroutine print_basis_correction if(mu_of_r_potential.EQ."hf")then print*, '' print*,'Using a HF-like two-body density to define mu(r)' - print*,'This assumes that HF is a qualitative representation of the wave function ' + print*,'This assumes that HF is a qualitative representation of the wave function ' print*,'********************************************' print*,'Functionals more suited for weak correlation' print*,'********************************************' @@ -38,10 +38,10 @@ subroutine print_basis_correction write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-UEG , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate) enddo - else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then + else if(mu_of_r_potential.EQ."cas_full".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then print*, '' print*,'Using a CAS-like two-body density to define mu(r)' - print*,'This assumes that the CAS is a qualitative representation of the wave function ' + print*,'This assumes that the CAS is a qualitative representation of the wave function ' print*,'********************************************' print*,'Functionals more suited for weak correlation' print*,'********************************************' @@ -56,14 +56,14 @@ subroutine print_basis_correction print*,'' print*,'********************************************' print*,'********************************************' - print*,'+) PBE-on-top Ecmd functional : JCP, 152, 174104 (2020) ' + print*,'+) PBE-on-top Ecmd functional : JCP, 152, 174104 (2020) ' print*,'PBE at mu=0, extrapolated ontop pair density at large mu, usual spin-polarization' do istate = 1, N_states write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-OT , state ',istate,' = ',ecmd_pbe_on_top_mu_of_r(istate) enddo print*,'' print*,'********************************************' - print*,'+) PBE-on-top no spin polarization Ecmd functional : JCP, 152, 174104 (2020)' + print*,'+) PBE-on-top no spin polarization Ecmd functional : JCP, 152, 174104 (2020)' print*,'PBE at mu=0, extrapolated ontop pair density at large mu, and ZERO SPIN POLARIZATION' do istate = 1, N_states write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD SU-PBE-OT , state ',istate,' = ',ecmd_pbe_on_top_su_mu_of_r(istate) diff --git a/scripts/qp_import_trexio.py b/scripts/qp_import_trexio.py index b3222601..9251a1b0 100755 --- a/scripts/qp_import_trexio.py +++ b/scripts/qp_import_trexio.py @@ -142,6 +142,7 @@ def write_ezfio(trexio_filename, filename): try: basis_type = trexio.read_basis_type(trexio_file) + print ("BASIS TYPE: ", basis_type.lower()) if basis_type.lower() in ["gaussian", "slater"]: shell_num = trexio.read_basis_shell_num(trexio_file) prim_num = trexio.read_basis_prim_num(trexio_file) diff --git a/src/hartree_fock/fock_matrix_hf.irp.f b/src/hartree_fock/fock_matrix_hf.irp.f index a5ab6a60..65b3d63c 100644 --- a/src/hartree_fock/fock_matrix_hf.irp.f +++ b/src/hartree_fock/fock_matrix_hf.irp.f @@ -174,7 +174,6 @@ END_PROVIDER allocate (X(cholesky_ao_num)) - ! X(j) = \sum_{mn} SCF_density_matrix_ao(m,n) * cholesky_ao(m,n,j) call dgemm('T','N',cholesky_ao_num,1,ao_num*ao_num,1.d0, & cholesky_ao, ao_num*ao_num, & diff --git a/src/mo_two_e_ints/mo_bi_integrals_erf.irp.f b/src/mo_two_e_ints/mo_bi_integrals_erf.irp.f index 1afc1f3c..a1910fd4 100644 --- a/src/mo_two_e_ints/mo_bi_integrals_erf.irp.f +++ b/src/mo_two_e_ints/mo_bi_integrals_erf.irp.f @@ -31,37 +31,144 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_erf_in_map ] PROVIDE mo_class - real :: map_mb - mo_two_e_integrals_erf_in_map = .True. if (read_mo_two_e_integrals_erf) then print*,'Reading the MO integrals_erf' call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map) print*, 'MO integrals_erf provided' return - else - PROVIDE ao_two_e_integrals_erf_in_map endif - ! call four_index_transform_block(ao_integrals_erf_map,mo_integrals_erf_map, & - ! mo_coef, size(mo_coef,1), & - ! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, & - ! 1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num) - call add_integrals_to_map_erf(full_ijkl_bitmask_4) - integer*8 :: get_mo_erf_map_size, mo_erf_map_size - mo_erf_map_size = get_mo_erf_map_size() + PROVIDE ao_two_e_integrals_erf_in_map -! print*,'Molecular integrals ERF provided:' -! print*,' Size of MO ERF map ', map_mb(mo_integrals_erf_map) ,'MB' -! print*,' Number of MO ERF integrals: ', mo_erf_map_size - if (write_mo_two_e_integrals_erf) then + print *, '' + print *, 'AO -> MO ERF integrals transformation' + print *, '-------------------------------------' + print *, '' + + call wall_time(wall_1) + call cpu_time(cpu_1) + + if (dble(ao_num)**4 * 32.d-9 < dble(qp_max_mem)) then + call four_idx_dgemm_erf + else + call add_integrals_to_map_erf(full_ijkl_bitmask_4) + endif + + call wall_time(wall_2) + call cpu_time(cpu_2) + + integer*8 :: get_mo_erf_map_size, mo_erf_map_size + mo_erf_map_size = get_mo_erf_map_size() + + double precision, external :: map_mb + print*,'Molecular integrals provided:' + print*,' Size of MO map ', map_mb(mo_integrals_erf_map) ,'MB' + print*,' Number of MO integrals: ', mo_erf_map_size + print*,' cpu time :',cpu_2 - cpu_1, 's' + print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')' + + if (write_mo_two_e_integrals_erf.and.mpi_master) then call ezfio_set_work_empty(.False.) call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map) - call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals_erf("Read") + call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals_erf('Read') endif END_PROVIDER +subroutine four_idx_dgemm_erf + implicit none + integer :: p,q,r,s,i,j,k,l + double precision, allocatable :: a1(:,:,:,:) + double precision, allocatable :: a2(:,:,:,:) + + if (ao_num > 1289) then + print *, irp_here, ': Integer overflow in ao_num**3' + endif + + allocate (a1(ao_num,ao_num,ao_num,ao_num)) + + print *, 'Getting AOs' + !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q,r,s) + do s=1,ao_num + do r=1,ao_num + do q=1,ao_num + call get_ao_two_e_integrals_erf(q,r,s,ao_num,a1(1,q,r,s)) + enddo + enddo + enddo + !$OMP END PARALLEL DO + + + print *, '1st transformation' + ! 1st transformation + allocate (a2(ao_num,ao_num,ao_num,mo_num)) + call dgemm('T','N', (ao_num*ao_num*ao_num), mo_num, ao_num, 1.d0, a1, ao_num, mo_coef, ao_num, 0.d0, a2, (ao_num*ao_num*ao_num)) + + ! 2nd transformation + print *, '2nd transformation' + deallocate (a1) + allocate (a1(ao_num,ao_num,mo_num,mo_num)) + call dgemm('T','N', (ao_num*ao_num*mo_num), mo_num, ao_num, 1.d0, a2, ao_num, mo_coef, ao_num, 0.d0, a1, (ao_num*ao_num*mo_num)) + + ! 3rd transformation + print *, '3rd transformation' + deallocate (a2) + allocate (a2(ao_num,mo_num,mo_num,mo_num)) + call dgemm('T','N', (ao_num*mo_num*mo_num), mo_num, ao_num, 1.d0, a1, ao_num, mo_coef, ao_num, 0.d0, a2, (ao_num*mo_num*mo_num)) + + ! 4th transformation + print *, '4th transformation' + deallocate (a1) + allocate (a1(mo_num,mo_num,mo_num,mo_num)) + call dgemm('T','N', (mo_num*mo_num*mo_num), mo_num, ao_num, 1.d0, a2, ao_num, mo_coef, ao_num, 0.d0, a1, (mo_num*mo_num*mo_num)) + + deallocate (a2) + + integer :: n_integrals, size_buffer + integer(key_kind) , allocatable :: buffer_i(:) + real(integral_kind), allocatable :: buffer_value(:) + size_buffer = min(ao_num*ao_num*ao_num,16000000) + + !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l,buffer_value,buffer_i,n_integrals) + allocate ( buffer_i(size_buffer), buffer_value(size_buffer) ) + + n_integrals = 0 + !$OMP DO + do l=1,mo_num + do k=1,mo_num + do j=1,l + do i=1,k + if (abs(a1(i,j,k,l)) < mo_integrals_threshold) then + cycle + endif + n_integrals += 1 + buffer_value(n_integrals) = a1(i,j,k,l) + !DIR$ FORCEINLINE + call mo_two_e_integrals_index(i,j,k,l,buffer_i(n_integrals)) + if (n_integrals == size_buffer) then + call map_append(mo_integrals_erf_map, buffer_i, buffer_value, n_integrals) + n_integrals = 0 + endif + enddo + enddo + enddo + enddo + !$OMP END DO + + call map_append(mo_integrals_erf_map, buffer_i, buffer_value, n_integrals) + + deallocate(buffer_i, buffer_value) + !$OMP END PARALLEL + + deallocate (a1) + + call map_sort(mo_integrals_erf_map) + call map_unique(mo_integrals_erf_map) + +end subroutine + + BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj_from_ao, (mo_num,mo_num) ] &BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj_exchange_from_ao, (mo_num,mo_num) ] diff --git a/src/mu_of_r/EZFIO.cfg b/src/mu_of_r/EZFIO.cfg index c774ec82..a66b00ef 100644 --- a/src/mu_of_r/EZFIO.cfg +++ b/src/mu_of_r/EZFIO.cfg @@ -6,7 +6,7 @@ size: (becke_numerical_grid.n_points_final_grid,determinants.n_states) [mu_of_r_potential] type: character*(32) -doc: type of potential for the mu(r) interaction: can be [ hf| cas_ful | cas_truncated | pure_act] +doc: type of potential for the mu(r) interaction: can be [ hf| cas_full | cas_truncated | pure_act] interface: ezfio, provider, ocaml default: hf diff --git a/src/mu_of_r/mu_of_r_conditions.irp.f b/src/mu_of_r/mu_of_r_conditions.irp.f index 959950a6..6b49b9df 100644 --- a/src/mu_of_r/mu_of_r_conditions.irp.f +++ b/src/mu_of_r/mu_of_r_conditions.irp.f @@ -26,7 +26,7 @@ do ipoint = 1, n_points_final_grid if(mu_of_r_potential.EQ."hf")then mu_of_r_prov(ipoint,istate) = mu_of_r_hf(ipoint) - else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then + else if(mu_of_r_potential.EQ."cas_full".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then mu_of_r_prov(ipoint,istate) = mu_of_r_psi_cas(ipoint,istate) else print*,'you requested the following mu_of_r_potential' diff --git a/src/mu_of_r/test_proj_op.irp.f b/src/mu_of_r/test_proj_op.irp.f index 1d46da5e..f9aba094 100644 --- a/src/mu_of_r/test_proj_op.irp.f +++ b/src/mu_of_r/test_proj_op.irp.f @@ -9,7 +9,7 @@ program projected_operators ! orbitals coming from core no_core_density = .True. touch no_core_density - mu_of_r_potential = "cas_ful" + mu_of_r_potential = "cas_full" touch mu_of_r_potential print*,'Using Valence Only functions' ! call test_f_HF_valence_ab diff --git a/src/two_body_rdm/state_av_full_orb_2_rdm.irp.f b/src/two_body_rdm/state_av_full_orb_2_rdm.irp.f index 5fb9e475..851e6b24 100644 --- a/src/two_body_rdm/state_av_full_orb_2_rdm.irp.f +++ b/src/two_body_rdm/state_av_full_orb_2_rdm.irp.f @@ -8,7 +8,7 @@ ! ! = \sum_{istate} w(istate) * ! -! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active +! WHERE ALL ORBITALS (i,j,k,l) BELONG TO ALL OCCUPIED ORBITALS : core, inactive and active ! ! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\alpha} * N_{\beta} * 2 ! @@ -149,7 +149,7 @@ ! ! = \sum_{istate} w(istate) * ! -! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active +! WHERE ALL ORBITALS (i,j,k,l) BELONG TO ALL OCCUPIED ORBITALS : core, inactive and active ! ! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\alpha} * (N_{\alpha} - 1) ! @@ -262,7 +262,7 @@ ! ! = \sum_{istate} w(istate) * ! -! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active +! WHERE ALL ORBITALS (i,j,k,l) BELONG TO ALL OCCUPIED ORBITALS : core, inactive and active ! ! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\beta} * (N_{\beta} - 1) ! @@ -376,7 +376,7 @@ ! = \sum_{istate} w(istate) * \sum_{sigma,sigma'} ! ! -! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active +! WHERE ALL ORBITALS (i,j,k,l) BELONG TO ALL OCCUPIED ORBITALS : core, inactive and active ! ! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{elec} * (N_{elec} - 1) ! @@ -619,3 +619,4 @@ !$OMP END PARALLEL END_PROVIDER + diff --git a/src/utils/constants.include.F b/src/utils/constants.include.F index d1727701..422eff95 100644 --- a/src/utils/constants.include.F +++ b/src/utils/constants.include.F @@ -1,6 +1,6 @@ integer, parameter :: max_dim = 511 integer, parameter :: SIMD_vector = 32 -integer, parameter :: N_int_max = 32 +integer, parameter :: N_int_max = 128 double precision, parameter :: pi = dacos(-1.d0) double precision, parameter :: inv_pi = 1.d0/dacos(-1.d0) From 6e8b1e5d0c6a4a61efe0c164c76b13abda647722 Mon Sep 17 00:00:00 2001 From: eginer Date: Fri, 17 Nov 2023 14:56:25 +0100 Subject: [PATCH 11/11] added density matrix nstates on AO basis --- src/determinants/density_matrix.irp.f | 32 ++++++++++++++++++++++++++- 1 file changed, 31 insertions(+), 1 deletion(-) diff --git a/src/determinants/density_matrix.irp.f b/src/determinants/density_matrix.irp.f index ce4d96c2..af035a2a 100644 --- a/src/determinants/density_matrix.irp.f +++ b/src/determinants/density_matrix.irp.f @@ -445,7 +445,7 @@ END_PROVIDER mo_beta = one_e_dm_mo_beta_average(j,i) ! if(dabs(dm_mo).le.1.d-10)cycle one_e_dm_ao_alpha(l,k) += mo_coef(k,i) * mo_coef(l,j) * mo_alpha - one_e_dm_ao_beta(l,k) += mo_coef(k,i) * mo_coef(l,j) * mo_beta + one_e_dm_ao_beta(l,k) += mo_coef(k,i) * mo_coef(l,j) * mo_beta enddo enddo enddo @@ -453,6 +453,36 @@ END_PROVIDER END_PROVIDER + BEGIN_PROVIDER [ double precision, one_e_dm_ao_alpha_nstates, (ao_num,ao_num,N_states) ] +&BEGIN_PROVIDER [ double precision, one_e_dm_ao_beta_nstates, (ao_num,ao_num,N_states) ] + BEGIN_DOC + ! One body density matrix on the |AO| basis : $\rho_{AO}(\alpha), \rho_{AO}(\beta)$. + END_DOC + implicit none + integer :: i,j,k,l,istate + double precision :: mo_alpha,mo_beta + + one_e_dm_ao_alpha_nstates = 0.d0 + one_e_dm_ao_beta_nstates = 0.d0 + do istate = 1, N_states + do k = 1, ao_num + do l = 1, ao_num + do i = 1, mo_num + do j = 1, mo_num + mo_alpha = one_e_dm_mo_alpha(j,i,istate) + mo_beta = one_e_dm_mo_beta(j,i,istate) + ! if(dabs(dm_mo).le.1.d-10)cycle + one_e_dm_ao_alpha_nstates(l,k,istate) += mo_coef(k,i) * mo_coef(l,j) * mo_alpha + one_e_dm_ao_beta_nstates(l,k,istate) += mo_coef(k,i) * mo_coef(l,j) * mo_beta + enddo + enddo + enddo + enddo + enddo + +END_PROVIDER + + BEGIN_PROVIDER [ double precision, one_e_dm_ao, (ao_num, ao_num)] implicit none BEGIN_DOC