#!/bin/bash
#
##SBATCH --job-name=buildpsi_h2o_pv
#SBATCH --job-name=diag_f2
#SBATCH --output=%x_%j.out
#SBATCH --mail-type=ALL
#SBATCH --mail-user=aammar@irsamc.ups-tlse.fr
#
#SBATCH -N 1
#SBATCH -n 1
#SBATCH -c 32
##SBATCH -c 1
#SBATCH -t 72:00:00
#SBATCH -p xeonv2
#SBATCH --exclusive
#
srun hostname
echo "Running on `hostname`"
echo "Kicking off $SLURM_NPROCS compute servers on $SLURM_NNODES nodes"
echo "Nodes are\n `scontrol show hostname`"
#
#qp create_ezfio -b 6-31g h2o.xyz -o h2o_631g
#qp create_ezfio -p bfd -b cc-pvdz_ecp_bfd h2o.xyz -o h2o_pseudo
#
~/qp2/bin/qpsh
#
#qp_run scf  h2o_631g >>  scf_h2o_631g.out
#qp_run cisd h2o_631g >>  cisd_h2o_631g.out
#
#qp_run buildpsi_postsvd_pv h2o_work/h2o_631g_frez_cisd >> buildpsi_postsvd_h2o_631g_frez_cisd.dat
#
#qp_run diag_H_npostsvd h2o_work/h2o_631g_frez_fci >> diag_H_npostsvd.dat
qp_run diag_H_npostsvd_pv f2_work/f2_cisd >> diag_H_npostsvd_pv_f2.dat
#qp_run diag_H_npostsvd_pv h2o_work/h2o_631g_frez_cisd >> diag_H_npostsvd_pv_h2o.dat
#