2020-11-16 08:38:49 +01:00
|
|
|
#!/bin/bash -x
|
2020-12-12 09:13:25 +01:00
|
|
|
#SBATCH -N 10 # 1 noeud
|
|
|
|
|
#SBATCH -n 10 # 1 processus
|
2020-11-16 08:38:49 +01:00
|
|
|
#SBATCH -c 36 # 36 coeurs
|
|
|
|
|
|
|
|
|
|
INPUT=$1
|
|
|
|
|
source ~/tmpdir/qp2/quantum_package.rc
|
|
|
|
|
|
|
|
|
|
set -e
|
|
|
|
|
|
2021-01-02 15:30:56 +01:00
|
|
|
#cp -r ${INPUT}.localized ${INPUT}.restart
|
2020-11-16 08:38:49 +01:00
|
|
|
qp set_file ${INPUT}.restart
|
|
|
|
|
qp set determinants n_states 1
|
2020-11-27 12:03:38 +01:00
|
|
|
qp set determinants read_wf True
|
2020-11-16 08:38:49 +01:00
|
|
|
qp set determinants s2_eig False
|
2021-01-02 15:30:56 +01:00
|
|
|
qp set determinants n_det_max 2e8
|
|
|
|
|
qp srun fci > ${INPUT}.restart3.nofci.out
|
