From f2b81c8f975d713862c37a10d6cd3ca9614764df Mon Sep 17 00:00:00 2001
From: Kevin Gasperich <kgasperich@gmail.com>
Date: Thu, 27 May 2021 12:33:08 -0500
Subject: [PATCH] save determinants directory when
 save_wavefunction_general_complex is called

added option to turn this on or off
determinants/backup_determinants_dir (default True)

tars the determinants directory and moves the tar to ezfio/save/determinants/determinants.nstate.ndet.tar
gzip doesn't save any significant space (the large parts are already gzipped)

saves one backup per nstate,ndet pair
---
 scripts/save_current_dets.sh             | 41 ++++++++++++++++++++++++
 src/determinants/EZFIO.cfg               |  5 +++
 src/determinants/determinants_cplx.irp.f |  3 ++
 3 files changed, 49 insertions(+)
 create mode 100755 scripts/save_current_dets.sh

diff --git a/scripts/save_current_dets.sh b/scripts/save_current_dets.sh
new file mode 100755
index 00000000..252a57e2
--- /dev/null
+++ b/scripts/save_current_dets.sh
@@ -0,0 +1,41 @@
+#!/bin/bash
+# This script is used by the determinants module, and should not be used by users.
+# It copies the EZFIO/determinants directory to EZFIO/save/determinants/determinants.n_det
+
+
+if [[ -z ${QP_ROOT} ]] ; then
+  print "The QP_ROOT environment variable is not set."
+  print "Please reload the quantum_package.rc file."
+  exit -1
+fi
+
+EZFIO="$1"
+
+if [[ -z "${EZFIO}" ]] ; then
+  echo "Error in $0"
+  exit 1
+fi
+
+NDET=$(head -1 "${EZFIO}/determinants/n_det" | xargs printf "%09d") #xargs trims the result
+NSTATE=$(head -1 "${EZFIO}/determinants/n_states" | xargs) #xargs trims the result
+DESTINATION="save/determinants/determinants.${NSTATE}.${NDET}.tar"
+
+cd "${EZFIO}"
+
+BACKUP="${DESTINATION}.old"
+if [[ -f "${BACKUP}" ]] ; then
+        rm -f "${BACKUP}"
+fi
+
+if [[ -f "${DESTINATION}" ]] ; then
+        mv "${DESTINATION}" "${BACKUP}"
+fi
+if [[ ! -d save/determinants ]] ; then
+        mkdir -p save/determinants
+fi
+
+tar cf ${DESTINATION} determinants
+#tar cf dets_tmp.tar determinants
+#mv --backup=t dets_tmp.tar ${DESTINATION}
+
+
diff --git a/src/determinants/EZFIO.cfg b/src/determinants/EZFIO.cfg
index b03ab374..5d633758 100644
--- a/src/determinants/EZFIO.cfg
+++ b/src/determinants/EZFIO.cfg
@@ -148,3 +148,8 @@ doc: If |true|, discard any Slater determinants with an interaction smaller than
 interface: ezfio,provider,ocaml
 default: False
 
+[backup_determinants_dir]
+type: logical
+doc: If |true|, make a copy of the existing determinants directory before saving a new wavefunction.
+interface: ezfio,provider,ocaml
+default: True
diff --git a/src/determinants/determinants_cplx.irp.f b/src/determinants/determinants_cplx.irp.f
index 76e4d9fc..b0fbbb15 100644
--- a/src/determinants/determinants_cplx.irp.f
+++ b/src/determinants/determinants_cplx.irp.f
@@ -205,6 +205,9 @@ subroutine save_wavefunction_general_complex(ndet,nstates,psidet,dim_psicoef,psi
   integer                        :: i,j,k, ndet_qp_edit
 
   if (mpi_master) then
+    if (backup_determinants_dir) then
+      call system('$QP_ROOT/scripts/save_current_dets.sh '//trim(ezfio_filename))
+    endif
     ndet_qp_edit = min(ndet,N_det_qp_edit)
 
     call ezfio_set_determinants_N_int(N_int)