18 lines
397 B
Bash
18 lines
397 B
Bash
|
#!/bin/bash -x
|
||
|
|
#SBATCH -N 1 # 1 noeud
|
||
|
|
#SBATCH -n 1 # 1 processus
|
||
|
|
#SBATCH -c 36 # 36 coeurs
|
||
|
|
|
||
|
|
INPUT=$1
|
||
|
|
source ~/tmpdir/qp2/quantum_package.rc
|
||
|
|
|
||
|
|
set -e
|
||
|
|
|
||
|
|
cp -r ${INPUT}.localized ${INPUT}.restart
|
||
|
|
qp set_file ${INPUT}.restart
|
||
|
|
qp set determinants n_states 1
|
||
|
|
qp set determinants read_wf True
|
||
|
|
qp set determinants s2_eig False
|
||
|
|
qp set determinants n_det_max 1e8
|
||
|
|
qp run fci > ${INPUT}.restart.nofci.out
|