mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-01 05:33:40 +02:00
Move restore_symm keyword
This commit is contained in:
parent
a9d23e88f8
commit
7fa1527a3d
@ -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
|
||||||
|
|
||||||
|
@ -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
|
||||||
|
@ -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
|
|
||||||
|
Loading…
Reference in New Issue
Block a user