From 914e88e366b69f17c1e7f60254e7923bf0699400 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 22 Sep 2015 09:36:31 +0200 Subject: [PATCH] Cleaned gitignore --- .gitignore | 3 ++- plugins/Full_CI/.gitignore | 33 -------------------------------- plugins/Full_CI/target_pt2.irp.f | 3 +++ src/Determinants/.gitignore | 27 -------------------------- 4 files changed, 5 insertions(+), 61 deletions(-) delete mode 100644 plugins/Full_CI/.gitignore delete mode 100644 src/Determinants/.gitignore diff --git a/.gitignore b/.gitignore index 9d79d718..9d9c4fdb 100644 --- a/.gitignore +++ b/.gitignore @@ -5,4 +5,5 @@ build.ninja .ninja_deps bin/ lib/ -config/qp_create_ninja.pickle \ No newline at end of file +config/qp_create_ninja.pickle +src/*/.gitignore diff --git a/plugins/Full_CI/.gitignore b/plugins/Full_CI/.gitignore deleted file mode 100644 index 2d978fa6..00000000 --- a/plugins/Full_CI/.gitignore +++ /dev/null @@ -1,33 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Bitmask -Determinants -Electrons -Ezfio_files -Generators_full -Hartree_Fock -IRPF90_man -IRPF90_temp -Integrals_Bielec -Integrals_Monoelec -MOGuess -MO_Basis -Makefile -Makefile.depend -Nuclei -Perturbation -Properties -Pseudo -Selectors_full -Utils -exc_degree -ezfio_interface.irp.f -full_ci -full_ci_no_skip -irpf90.make -irpf90_entities -tags -target_pt2 -var_pt2_ratio \ No newline at end of file diff --git a/plugins/Full_CI/target_pt2.irp.f b/plugins/Full_CI/target_pt2.irp.f index c0420e20..f86a21a4 100644 --- a/plugins/Full_CI/target_pt2.irp.f +++ b/plugins/Full_CI/target_pt2.irp.f @@ -26,6 +26,9 @@ program var_pt2_ratio_run soft_touch N_det psi_det psi_coef call diagonalize_CI ratio = (CI_energy(1) - HF_energy) / (CI_energy(1)+pt2(1) - HF_energy) + if (N_det > 20000) then + exit + endif enddo threshold_selectors = 1.d0 diff --git a/src/Determinants/.gitignore b/src/Determinants/.gitignore deleted file mode 100644 index b11c7f14..00000000 --- a/src/Determinants/.gitignore +++ /dev/null @@ -1,27 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Bitmask -Electrons -Ezfio_files -IRPF90_man -IRPF90_temp -Integrals_Bielec -Integrals_Monoelec -MO_Basis -Makefile -Makefile.depend -Nuclei -Pseudo -Utils -ezfio_interface.irp.f -guess_doublet -guess_singlet -guess_triplet -irpf90.make -irpf90_entities -program_initial_determinants -save_natorb -tags -truncate_wf \ No newline at end of file