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https://github.com/LCPQ/quantum_package
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Modified qp_export_as_tgz
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1
docs/source/users_guide/qp_export_as_tgz.rst
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1
docs/source/users_guide/qp_export_as_tgz.rst
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@ -0,0 +1 @@
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TODO
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@ -2,7 +2,7 @@
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#
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#
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# Creates a self-contained binary distribution in the form of a tar.gz file
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# Creates a self-contained binary distribution in the form of a tar.gz file
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#
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#
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# Tue Jan 13 14:06:25 CET 2015
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# Mon Nov 26 22:57:50 CET 2018
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#
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#
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@ -20,14 +20,10 @@ if [[ -f quantum_package.rc \
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&& -d src \
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&& -d src \
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&& -d bin \
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&& -d bin \
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&& -d ocaml \
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&& -d ocaml \
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&& -d external \
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&& -d scripts ]]
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&& -d scripts ]]
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then
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then
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head -1 README.md | grep "IMPORTANT" > /dev/null
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: # OK, this is a quantum_package directory
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if [[ $? -ne 0 ]]
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then
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echo "This doesn't look like a quantum_package directory (README.md)"
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exit 1
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fi
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else
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else
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echo "This doesn't look like a quantum_package directory"
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echo "This doesn't look like a quantum_package directory"
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exit 1
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exit 1
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@ -65,10 +61,10 @@ echo "Creating root of static directory"
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# ---------------------------------
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# ---------------------------------
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rm -rf -- ${QPACKAGE_STATIC}
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rm -rf -- ${QPACKAGE_STATIC}
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mkdir -p -- ${QPACKAGE_STATIC}/{bin,lib,extra_lib,install}
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mkdir -p -- ${QPACKAGE_STATIC}/{bin,lib,extra_lib,external}
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if [[ $? -ne 0 ]] ;
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if [[ $? -ne 0 ]] ;
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then
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then
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echo "Error creating ${QPACKAGE_STATIC}/{bin,lib,extra_lib,install}"
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echo "Error creating ${QPACKAGE_STATIC}/{bin,lib,extra_lib,external}"
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exit 1
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exit 1
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fi
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fi
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@ -140,18 +136,6 @@ fi
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cp -- ${QPACKAGE_STATIC}/extra_lib/lib{[gi]omp*,mkl*,lapack*,blas*,z*} ${QPACKAGE_STATIC}/lib/
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cp -- ${QPACKAGE_STATIC}/extra_lib/lib{[gi]omp*,mkl*,lapack*,blas*,z*} ${QPACKAGE_STATIC}/lib/
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#
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echo "Copying EMSL_Basis directory"
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# ----------------------------
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cp -r -- ${QP_ROOT}/install/emsl ${QPACKAGE_STATIC}/install
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if [[ $? -ne 0 ]] ;
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then
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echo 'cp -r -- ${QP_ROOT}/install/emsl ${QPACKAGE_STATIC}/'
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exit 1
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fi
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#
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#
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echo "Copying scripts directory"
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echo "Copying scripts directory"
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# -------------------------
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# -------------------------
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@ -162,37 +146,29 @@ then
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echo 'cp -r -- ${QP_ROOT}/scripts ${QPACKAGE_STATIC}/'
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echo 'cp -r -- ${QP_ROOT}/scripts ${QPACKAGE_STATIC}/'
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exit 1
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exit 1
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fi
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fi
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cp ${QP_ROOT}/install/EZFIO/Python/ezfio.py ${QPACKAGE_STATIC}/scripts/
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#
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echo "Copying external libraries"
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# --------------------------
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cp -r -- ${QP_ROOT}/external/emsl ${QPACKAGE_STATIC}/external
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if [[ $? -ne 0 ]] ;
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then
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echo 'cp -r -- ${QP_ROOT}/external/emsl ${QPACKAGE_STATIC}/'
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exit 1
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fi
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cp -r ${QP_ROOT}/external/Python ${QPACKAGE_STATIC}/external/
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mkdir ${QPACKAGE_STATIC}/external/ezfio
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cp -r ${QP_ROOT}/external/ezfio/Python ${QPACKAGE_STATIC}/external/ezfio/
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cp -r ${QP_ROOT}/external/ezfio/Bash ${QPACKAGE_STATIC}/external/ezfio/
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#
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#
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echo "Creating quantum_package.rc"
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echo "Creating quantum_package.rc"
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# ---------------------------
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# ---------------------------
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cat << EOF > ${QPACKAGE_STATIC}/quantum_package.rc
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sed "s!^export QP_ROOT=.*\$!export QP_ROOT=\$( cd \$(dirname "\${BASH_SOURCE}") ; pwd -P )!" ${QP_ROOT}/quantum_package.rc.default > ${QPACKAGE_STATIC}/quantum_package.rc
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export QP_ROOT=\$( cd \$(dirname "\${BASH_SOURCE}") ; pwd -P )
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export QP_EZFIO=\${QP_ROOT}/install/EZFIO
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export QP_PYTHON=\${QP_ROOT}/scripts:\${QP_ROOT}/scripts/ezfio_interface:\${QP_ROOT}/scripts/utility:\${QP_ROOT}/scripts/module:\${QP_ROOT}/scripts/pseudo:\${QP_ROOT}/scripts/compilation:\${QP_ROOT}/install/bats:\${QP_ROOT}/install/Downloads:\${QP_ROOT}/install/eigen:\${QP_ROOT}/install/p_graphviz:\${QP_ROOT}/install/gmp:\${QP_ROOT}/install/resultsFile:\${QP_ROOT}/install/_build:\${QP_ROOT}/install/emsl:\${QP_ROOT}/install/scripts:\${QP_ROOT}/install/docopt:\${QP_ROOT}/install/irpf90:\${QP_ROOT}/install/zlib:\${QP_ROOT}/install/EZFIO
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export IRPF90=\${QP_ROOT}/bin/irpf90
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export NINJA=\${QP_ROOT}/bin/ninja
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function qp_prepend_export () {
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eval "value_1="\\\${\$1}""
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if [[ -z \$value_1 ]] ; then
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echo "\${2}:"
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else
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echo "\${2}:\${value_1}"
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fi
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}
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export PYTHONPATH=\$(qp_prepend_export "PYTHONPATH" "\${QP_EZFIO}/Python":"\${QP_PYTHON}")
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export PATH=\$(qp_prepend_export "PATH" "\${QP_PYTHON}":"\${QP_ROOT}"/bin:"\${QP_ROOT}"/ocaml)
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export LD_LIBRARY_PATH=\$(qp_prepend_export "LD_LIBRARY_PATH" "\${QP_ROOT}"/lib:"\${QP_ROOT}"/extra_lib:"\${QP_ROOT}"/lib64)
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export LIBRARY_PATH=\$(qp_prepend_export "LIBRARY_PATH" "\${QP_ROOT}"/lib:"\${QP_ROOT}"/extra_lib:"\${QP_ROOT}"/lib64)
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export C_INCLUDE_PATH=\$(qp_prepend_export "C_INCLUDE_PATH" "\${QP_ROOT}"/include)
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# export QP_NIC=ib0
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EOF
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#exit 0
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#exit 0
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#
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#
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@ -34,3 +34,9 @@ doc: If |true|, use the distributed algorithm
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default: True
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default: True
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interface: ezfio,provider,ocaml
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interface: ezfio,provider,ocaml
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[only_expected_s2]
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type: logical
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doc: If |true|, use filter out all vectors with bad |S^2| values
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default: True
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interface: ezfio,provider,ocaml
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@ -404,7 +404,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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s2(k) = s_(k,k) + S_z2_Sz
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s2(k) = s_(k,k) + S_z2_Sz
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enddo
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enddo
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if (s2_eig) then
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if (only_expected_s2) then
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do k=1,shift2
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do k=1,shift2
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state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0)
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state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0)
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enddo
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enddo
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