From ff8746c269e7a540cbc3f66b8b87c64f7a6abb39 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Thu, 25 Jun 2015 10:20:36 +0200 Subject: [PATCH] Fix bug with 2 provider for mo_label --- src/Determinants/EZFIO.cfg | 4 ++-- src/Determinants/README.rst | 8 ++++---- src/MO_Basis/EZFIO.cfg | 7 +------ 3 files changed, 7 insertions(+), 12 deletions(-) diff --git a/src/Determinants/EZFIO.cfg b/src/Determinants/EZFIO.cfg index c0c94f5a..fe9612cb 100644 --- a/src/Determinants/EZFIO.cfg +++ b/src/Determinants/EZFIO.cfg @@ -68,8 +68,8 @@ doc: bit_kind type: Bit_kind [mo_label] -interface: ezfio,provider -doc: o_label +interface: ezfio +doc: mo_label type: character*(64) [n_det] diff --git a/src/Determinants/README.rst b/src/Determinants/README.rst index 2d01ebb6..5af5e170 100644 --- a/src/Determinants/README.rst +++ b/src/Determinants/README.rst @@ -213,11 +213,11 @@ Documentation Build connection proxy between determinants -`det_num `_ +`det_num `_ det_num -`det_occ `_ +`det_occ `_ det_occ @@ -525,7 +525,7 @@ Documentation Maximum number of determinants diagonalized by Jacobi -`n_det_max_property `_ +`n_det_max_property `_ Max number of determinants in the wave function when you select for a given property @@ -874,7 +874,7 @@ Documentation convergence of the correlation energy of SC2 iterations -`threshold_generators `_ +`threshold_generators `_ Thresholds on generators (fraction of the norm) diff --git a/src/MO_Basis/EZFIO.cfg b/src/MO_Basis/EZFIO.cfg index 2dd45480..5aec39e0 100644 --- a/src/MO_Basis/EZFIO.cfg +++ b/src/MO_Basis/EZFIO.cfg @@ -2,30 +2,25 @@ type: integer doc: Total number of molecular orbitals and the size of the keys corresponding interface: ezfio -ezfio_dir: mo_basis [mo_coef] type: double precision doc: coefficient of the ith ao on the jth mo interface: ezfio size: (ao_basis.ao_num,mo_basis.mo_tot_num) -ezfio_dir: mo_basis [mo_label] type: character*(64) doc: Label characterizing the MOS (local, canonical, natural, etc) interface: ezfio -ezfio_dir: mo_basis [mo_occ] type: double precision doc: MO occupation numbers interface: ezfio size: (mo_basis.mo_tot_num) -ezfio_dir: mo_basis [ao_md5] type: character*(32) doc: Ao_md5 -interface: ezfio -ezfio_dir: mo_basis \ No newline at end of file +interface: ezfio \ No newline at end of file