mirror of
https://github.com/LCPQ/quantum_package
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27 lines
811 B
Bash
Executable File
27 lines
811 B
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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mv $1/Hartree_Fock $1/hartree_fock 2> /dev/null
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mv $1/hartree_Fock/thresh_SCF $1/hartree_fock/thresh_scf 2> /dev/null
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# BiInts
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mv $1/bi_integrals $1/bielect_integrals 2> /dev/null
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if [ -f $1/bielect_integrals/read_ao_integrals ]; then
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if [ `cat $1/bielect_integrals/read_ao_integrals` -eq "True" ]
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then
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echo "Read" > $1/bielect_integrals/disk_access_ao_integrals
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elif [ `cat bielect_integrals/write_ao_integrals` -eq "True" ]
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then
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echo "Write" > $1/bielect_integrals/disk_access_ao_integrals
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else
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echo "None" > $1/bielect_integrals/disk_access_ao_integrals
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fi
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fi |