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https://github.com/LCPQ/quantum_package
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Updated scripts
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11
TODO
11
TODO
@ -42,3 +42,14 @@
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# EZFIO sans fork
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# EZFIO sans fork
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Refaire les benchmarks
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Refaire les benchmarks
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# Commande qp avec completion dans le shell
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* qp set => ezfio set
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* qp get => ezfio get
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* qp run => qp_run
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* qp srun => qp_run
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* qp mpirun => qp_run
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* qp edit => qp_edit
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* qp set_mo_class => qp_set_mo_class
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* qp set_frozen_core => qp_set_frozen_core
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@ -25,6 +25,11 @@ export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib:"$
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export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)
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export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${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 C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)
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function qp() {
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ezfio $@
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}
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# EZFIO completion
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if [[ $SHELL == "/bin/bash" ]] ; then
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if [[ $SHELL == "/bin/bash" ]] ; then
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if [[ -f ${QP_EZFIO}/Bash/ezfio.sh ]]; then
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if [[ -f ${QP_EZFIO}/Bash/ezfio.sh ]]; then
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source ${QP_EZFIO}/Bash/ezfio.sh
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source ${QP_EZFIO}/Bash/ezfio.sh
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@ -33,6 +38,7 @@ if [[ $SHELL == "/bin/bash" ]] ; then
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fi
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fi
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fi
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fi
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#### END Don't modify
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#### END Don't modify
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@ -49,7 +49,7 @@ fi
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# Check if the integrals can be read
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# Check if the integrals can be read
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source ${QP_ROOT}/external/ezfio/Bash/ezfio.sh
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source ${QP_ROOT}/external/ezfio/Bash/ezfio.sh
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ezfio set_file $INPUT
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ezfio set_file $INPUT
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RW=$(ezfio get integrals_bielec disk_access_mo_integrals)
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RW=$(ezfio set mo_two_e_ints io_mo_two_e_integrals)
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if [[ $RW != Read ]]
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if [[ $RW != Read ]]
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then
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then
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echo "
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echo "
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@ -60,7 +60,7 @@ Two-electron integrals were not saved to disk in a previous run.
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If the 4-index transformation takes time, you may consider
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If the 4-index transformation takes time, you may consider
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killing this job and running
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killing this job and running
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qp_run Four_idx_transform $INPUT
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qp_run four_idx_transform $INPUT
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as a single-node job before re-submitting the current job.
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as a single-node job before re-submitting the current job.
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@ -49,7 +49,7 @@ fi
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# Check if the integrals can be read
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# Check if the integrals can be read
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source ${QP_ROOT}/external/ezfio/Bash/ezfio.sh
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source ${QP_ROOT}/external/ezfio/Bash/ezfio.sh
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ezfio set_file $INPUT
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ezfio set_file $INPUT
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RW=$(ezfio get integrals_bielec disk_access_mo_integrals)
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RW=$(ezfio get mo_two_e_ints io_mo_two_e_integrals)
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if [[ $RW != Read ]]
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if [[ $RW != Read ]]
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then
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then
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echo "
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echo "
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@ -60,7 +60,7 @@ Two-electron integrals were not saved to disk in a previous run.
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If the 4-index transformation takes time, you may consider
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If the 4-index transformation takes time, you may consider
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killing this job and running
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killing this job and running
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qp_run Four_idx_transform $INPUT
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qp_run four_idx_transform $INPUT
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as a single-node job before re-submitting the current job.
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as a single-node job before re-submitting the current job.
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