From 7fa1527a3de79015fc70aac4053ed84cc1ab50fc Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sun, 16 May 2021 01:32:55 +0200 Subject: [PATCH] Move restore_symm keyword --- RELEASE_NOTES.org | 2 ++ bin/qp_export_as_tgz | 6 ++++-- src/mo_one_e_ints/EZFIO.cfg | 7 ------- 3 files changed, 6 insertions(+), 9 deletions(-) diff --git a/RELEASE_NOTES.org b/RELEASE_NOTES.org index f9dbcbb0..02176ffa 100644 --- a/RELEASE_NOTES.org +++ b/RELEASE_NOTES.org @@ -52,6 +52,8 @@ - Added ~print_hamiltonian~ - Added input for two body RDM - Added keyword ~save_wf_after_selection~ + - Added a ~restore_symm~ flag to enforce the restoration of + symmetry in matrices *** Code diff --git a/bin/qp_export_as_tgz b/bin/qp_export_as_tgz index 7332d1ed..20624dba 100755 --- a/bin/qp_export_as_tgz +++ b/bin/qp_export_as_tgz @@ -99,7 +99,9 @@ function find_libs () { } function find_exec () { - find ${QP_ROOT}/$1 -perm /u+x -type f + for i in $@ ; do + find ${QP_ROOT}/$i -perm /u+x -type f + done } @@ -119,7 +121,7 @@ fi echo "Copying binary files" # -------------------- -FORTRAN_EXEC=$(find_exec src) +FORTRAN_EXEC=$(find_exec src/*/) if [[ -z $FORTRAN_EXEC ]] ; then error 'No Fortran binaries found.' exit 1 diff --git a/src/mo_one_e_ints/EZFIO.cfg b/src/mo_one_e_ints/EZFIO.cfg index ca4dabf4..d58b3da1 100644 --- a/src/mo_one_e_ints/EZFIO.cfg +++ b/src/mo_one_e_ints/EZFIO.cfg @@ -47,10 +47,3 @@ type: Disk_access doc: Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ] interface: ezfio,provider,ocaml default: None - - -[restore_symm] -type: logical -doc: If true, try to find symmetry in the MO coefficient matrices -interface: ezfio,provider,ocaml -default: True