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save determinants directory when save_wavefunction_general_complex is called

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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
This commit is contained in:
Kevin Gasperich 2021-05-27 12:33:08 -05:00 committed by Kevin Gasperich
parent 8e8d2ca229
commit d98bda5b11
3 changed files with 49 additions and 0 deletions
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41
scripts/save_current_dets.sh Executable file
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@ -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}

5
src/determinants/EZFIO.cfg
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@ -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

3
src/determinants/determinants_cplx.irp.f
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@ -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)