mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-19 19:52:15 +02:00
38 lines
1.1 KiB
Bash
Executable File
38 lines
1.1 KiB
Bash
Executable File
#!/bin/bash
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# Convert a old ezfio file (with option.irp.f ezfio_default)
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# into a new EZFIO.cfg type
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# Hartree Fock
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# Changin the case, don't know if is needed or not
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echo "Will tranform qp_v1.*_ezfio to qp_v2.*_ezfio"
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echo "All action are irrevocable! And is by choice"
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echo "You need to stop to use a old version! Plz..."
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echo "Change thresh_SCF > thresh_scf0"
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mv $1/hartree_Fock/thresh_SCF $1/hartree_fock/thresh_scf 2> /dev/null
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# Set disk_acess
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echo "Change {read,write}_ao_integrals > disk_access_ao_integrals"
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biint=$1/Integrals_bielec
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if [[ -f $biint/read_ao_integrals ]]; then
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if [[ `cat $1/Integrals_bielec/read_ao_integrals` -eq "T" ]]
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then
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echo "Read" > $biint/disk_access_ao_integrals
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elif [[ `cat $biint/write_ao_integrals` -eq "T" ]]
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then
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echo "Write" > $biint/disk_access_ao_integrals
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else
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echo "None" > $biint/disk_access_ao_integrals
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fi
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rm $biint/read_ao_integrals $biint/write_ao_integrals $biint/write_ao_intergals 2> /dev/null
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fi
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mv $1/MonoInts $1/Integrals_Monoelec
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echo "Done" |