LCPQ
/
quantum_package
mirror of https://github.com/LCPQ/quantum_package
10
0
Fork 0
Code Issues Releases Wiki Activity

Update qp_convert_ezfio

This commit is contained in:
Thomas Applencourt 2015-05-12 11:32:20 +02:00
parent 6d8004e723
commit 93b4d0c1bf
1 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
scripts/ezfio_interface/qp_convert_ezfio_v1_to_v2.sh
View File

@ -15,10 +15,10 @@ mv $1/hartree_Fock/thresh_SCF $1/hartree_fock/thresh_scf 2> /dev/null
# Set disk_acess
echo "Change {read,write}_ao_integrals > disk_access_ao_integrals"
biint=$1/bielec_integrals
biint=$1/Integrals_bielec
if [[ -f $biint/read_ao_integrals ]]; then
if [[ `cat $1/bielec_integrals/read_ao_integrals` -eq "T" ]]
if [[ `cat $1/Integrals_bielec/read_ao_integrals` -eq "T" ]]
then
echo "Read" > $biint/disk_access_ao_integrals