mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 12:03:30 +01:00
13 lines
456 B
Plaintext
13 lines
456 B
Plaintext
|
#!/bin/bash
|
||
|
|
## Takes as an argument an xyz file and a basis, and fit the AO basis onto an "s" basis only
|
||
|
|
## use:
|
||
|
|
# qp_fit_1s_basis my_xyz_file.xyz basis
|
||
|
|
source ~/qp2/quantum_package.rc
|
||
|
|
input=${1%.xyz}
|
||
|
|
basis=$2
|
||
|
|
ezfio_fit=${input}_${basis}_1s
|
||
|
|
qp create_ezfio -b $basis $input.xyz -o $ezfio_fit
|
||
|
|
# Fitting the original basis on 1s only basis functions
|
||
|
|
qp run fit_1s_basis |tee ${ezfio_fit}.fit_1s.out
|
||
|
|
qp_copy_extra_basis_to_usual_basis $ezfio_fit $ezfio_fit
|