Add qp_convert_ezfio_v1_to_v2.sh

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"