From 030c89b957fa4d9df3fa3365ed5dec01577af198 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sun, 19 Apr 2015 16:45:31 +0200 Subject: [PATCH] Solved True/true problem --- .../WILL_BE_DELETED.ezfio_default | 30 +++++++++---------- src/FCIdump/README.rst | 3 ++ 2 files changed, 18 insertions(+), 15 deletions(-) diff --git a/data/ezfio_defaults/WILL_BE_DELETED.ezfio_default b/data/ezfio_defaults/WILL_BE_DELETED.ezfio_default index cf54a1dd..0d9489d5 100644 --- a/data/ezfio_defaults/WILL_BE_DELETED.ezfio_default +++ b/data/ezfio_defaults/WILL_BE_DELETED.ezfio_default @@ -1,19 +1,19 @@ bielec_integrals - read_ao_integrals False - read_mo_integrals False - write_ao_integrals False - write_mo_integrals False + read_ao_integrals false + read_mo_integrals false + write_ao_integrals false + write_mo_integrals false threshold_ao 1.e-15 threshold_mo 1.e-15 - direct False + direct false cis_dressed n_state_cis 10 n_core_cis 0 n_act_cis mo_basis_mo_tot_num - mp2_dressing False - standard_doubles True - en_2_2 False + mp2_dressing false + standard_doubles true + en_2_2 false determinants n_states 1 @@ -21,27 +21,27 @@ determinants n_det_max_jacobi 1000 threshold_generators 0.99 threshold_selectors 0.999 - read_wf False - s2_eig False - only_single_double_dm False + read_wf false + s2_eig false + only_single_double_dm false full_ci n_det_max_fci 10000 n_det_max_fci_property 50000 pt2_max 1.e-4 - do_pt2_end True + do_pt2_end true var_pt2_ratio 0.75 cas_sd n_det_max_cas_sd 100000 pt2_max 1.e-4 - do_pt2_end True + do_pt2_end true var_pt2_ratio 0.75 all_singles n_det_max_fci 50000 pt2_max 1.e-8 - do_pt2_end False + do_pt2_end false hartree_fock n_it_scf_max 200 @@ -55,7 +55,7 @@ cisd_selected cisd_sc2_selected n_det_max_cisd_sc2 10000 pt2_max 1.e-4 - do_pt2_end True + do_pt2_end true properties z_one_point 3.9 diff --git a/src/FCIdump/README.rst b/src/FCIdump/README.rst index 580d0016..1fdd9660 100644 --- a/src/FCIdump/README.rst +++ b/src/FCIdump/README.rst @@ -10,6 +10,9 @@ Documentation .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. +`fcidump `_ + Undocumented + Needed Modules