diff --git a/pyrrole/cc-pvdz/run_restart.sh b/pyrrole/cc-pvdz/run_restart.sh new file mode 100644 index 0000000..251fcb4 --- /dev/null +++ b/pyrrole/cc-pvdz/run_restart.sh @@ -0,0 +1,17 @@ +#!/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