From 989fd4bc076504494648c26f4700ab103f709416 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Tue, 14 Apr 2015 09:38:51 +0200 Subject: [PATCH] Add qp_convert_ezfio_v1_to_v2.sh --- .../qp_convert_ezfio_v1_to_v2.sh | 36 +++++++++++++++++++ 1 file changed, 36 insertions(+) create mode 100755 scripts/ezfio_interface/qp_convert_ezfio_v1_to_v2.sh diff --git a/scripts/ezfio_interface/qp_convert_ezfio_v1_to_v2.sh b/scripts/ezfio_interface/qp_convert_ezfio_v1_to_v2.sh new file mode 100755 index 00000000..3ef9a5f3 --- /dev/null +++ b/scripts/ezfio_interface/qp_convert_ezfio_v1_to_v2.sh @@ -0,0 +1,36 @@ +#!/bin/bash +# Convert a old ezfio file (with option.irp.f ezfio_default) +# into a new EZFIO.cfg type + +# Hartree Fock +# Changin the case, don't know if is needed or not + +echo "Will tranform qp_v1.*_ezfio to qp_v2.*_ezfio" +echo "All action are irrevocable! And is by choice" +echo "You need to stop to use a old version! Plz..." + +echo "Change thresh_SCF > thresh_scf0" +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 + +if [[ -f $biint/read_ao_integrals ]]; then + if [[ `cat $1/bielec_integrals/read_ao_integrals` -eq "T" ]] + then + echo "Read" > $biint/disk_access_ao_integrals + + elif [[ `cat $biint/write_ao_integrals` -eq "T" ]] + then + echo "Write" > $biint/disk_access_ao_integrals + + else + echo "None" > $biint/disk_access_ao_integrals + + fi + rm $biint/read_ao_integrals $biint/write_ao_integrals $biint/write_ao_intergals 2> /dev/null +fi + +echo "Done" \ No newline at end of file