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Code Releases Activity

Move restore_symm keyword

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This commit is contained in:
Anthony Scemama 2021-05-16 01:32:55 +02:00
parent a9d23e88f8
commit 7fa1527a3d
3 changed files with 6 additions and 9 deletions
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2
RELEASE_NOTES.org
View File

@ -52,6 +52,8 @@
- Added ~print_hamiltonian~ - Added ~print_hamiltonian~
- Added input for two body RDM - Added input for two body RDM
- Added keyword ~save_wf_after_selection~ - Added keyword ~save_wf_after_selection~
- Added a ~restore_symm~ flag to enforce the restoration of
symmetry in matrices
*** Code *** Code

6
bin/qp_export_as_tgz
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@ -99,7 +99,9 @@ function find_libs () {
} }
function find_exec () { 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" echo "Copying binary files"
# -------------------- # --------------------
FORTRAN_EXEC=$(find_exec src) FORTRAN_EXEC=$(find_exec src/*/)
if [[ -z $FORTRAN_EXEC ]] ; then if [[ -z $FORTRAN_EXEC ]] ; then
error 'No Fortran binaries found.' error 'No Fortran binaries found.'
exit 1 exit 1

7
src/mo_one_e_ints/EZFIO.cfg
View File

@ -47,10 +47,3 @@ type: Disk_access
doc: Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ] doc: Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: None default: None
[restore_symm]
type: logical
doc: If true, try to find symmetry in the MO coefficient matrices
interface: ezfio,provider,ocaml
default: True