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Move restore_symm keyword
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@ -52,6 +52,8 @@
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- Added ~print_hamiltonian~
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- Added input for two body RDM
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- Added keyword ~save_wf_after_selection~
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- Added a ~restore_symm~ flag to enforce the restoration of
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symmetry in matrices
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*** Code
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@ -99,7 +99,9 @@ function find_libs () {
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}
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function find_exec () {
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find ${QP_ROOT}/$1 -perm /u+x -type f
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for i in $@ ; do
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find ${QP_ROOT}/$i -perm /u+x -type f
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done
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}
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@ -119,7 +121,7 @@ fi
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echo "Copying binary files"
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# --------------------
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FORTRAN_EXEC=$(find_exec src)
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FORTRAN_EXEC=$(find_exec src/*/)
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if [[ -z $FORTRAN_EXEC ]] ; then
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error 'No Fortran binaries found.'
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exit 1
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@ -47,10 +47,3 @@ type: Disk_access
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doc: Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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[restore_symm]
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type: logical
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doc: If true, try to find symmetry in the MO coefficient matrices
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interface: ezfio,provider,ocaml
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default: True
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