mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-05 05:33:56 +01:00
18 lines
378 B
Bash
18 lines
378 B
Bash
|
#!/bin/bash
|
||
|
|
|
||
|
|
ezfio=$1
|
||
|
|
# Create the integral
|
||
|
|
echo 'Create Integral'
|
||
|
|
|
||
|
|
echo 'Create EZFIO'
|
||
|
|
read nel nmo natom <<< $(cat param)
|
||
|
|
read e_nucl <<< $(cat e_nuc)
|
||
|
|
./create_ezfio.py $ezfio $nel $natom $nmo $e_nucl
|
||
|
|
#Handle the orbital consitensy check
|
||
|
|
qp_edit -c $ezfio &> /dev/null
|
||
|
|
cp $ezfio/{ao,mo}_basis/ao_md5
|
||
|
|
|
||
|
|
#Read the integral
|
||
|
|
echo 'Read Integral'
|
||
|
|
qp_run read_integrals_mo $ezfio
|