From 0b3f0e4af6b5e9592baa3faf7598c5b386b9fc1e Mon Sep 17 00:00:00 2001 From: Manu Date: Wed, 15 Jul 2015 14:02:13 +0200 Subject: [PATCH] Trying to pull --- src/Determinants/.gitignore | 2 ++ src/Determinants/README.rst | 12 ++++++++++++ src/Utils/README.rst | 6 +++--- 3 files changed, 17 insertions(+), 3 deletions(-) diff --git a/src/Determinants/.gitignore b/src/Determinants/.gitignore index 94b8f00b..a067bb05 100644 --- a/src/Determinants/.gitignore +++ b/src/Determinants/.gitignore @@ -22,11 +22,13 @@ Nuclei Integrals_Bielec guess_doublet program_initial_determinants +save_wf_only_monos save_natorb guess_singlet guess_triplet truncate_wf save_for_casino +diag_and_save det_svd print_cas_energy print_s2 \ No newline at end of file diff --git a/src/Determinants/README.rst b/src/Determinants/README.rst index 668d28df..d29088e0 100644 --- a/src/Determinants/README.rst +++ b/src/Determinants/README.rst @@ -819,6 +819,10 @@ Documentation Undocumented +`routine_count_mono_save_mono `_ + Undocumented + + `s2_eig `_ Force the wave function to be an eigenfunction of S^2 @@ -855,10 +859,18 @@ Documentation Save the wave function into the EZFIO file +`save_wavefunction_specified `_ + Save the wave function into the EZFIO file + + `save_wavefunction_unsorted `_ Save the wave function into the EZFIO file +`save_wf `_ + Undocumented + + `set_natural_mos `_ Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis diff --git a/src/Utils/README.rst b/src/Utils/README.rst index a5247fe5..104705a4 100644 --- a/src/Utils/README.rst +++ b/src/Utils/README.rst @@ -431,7 +431,7 @@ Documentation .br -`lapack_diag_s2 `_ +`lapack_diag_s2 `_ Diagonalize matrix H .br H is untouched between input and ouptut @@ -453,7 +453,7 @@ Documentation .br -`lapack_partial_diag `_ +`lapack_partial_diag `_ Diagonalize matrix H .br H is untouched between input and ouptut @@ -597,7 +597,7 @@ Documentation to be in integer*8 format -`set_zero_extra_diag `_ +`set_zero_extra_diag `_ Undocumented