mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-04 02:16:02 +02:00
b91c9ebad1
* Converter for Pyscf * Scripts to read integrals and metadata and generates fake ezfio * update README * Trying to fix jbuilder bug in OCaml installation * Do AO->MO transformation from pyscf in QP * Optimization of reader due to format creux * Optimization of reader due to format creux 2
18 lines
378 B
Bash
Executable File
18 lines
378 B
Bash
Executable File
#!/bin/bash
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ezfio=$1
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# Create the integral
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echo 'Create Integral'
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echo 'Create EZFIO'
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read nel nmo natom <<< $(cat param)
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read e_nucl <<< $(cat e_nuc)
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./create_ezfio.py $ezfio $nel $natom $nmo $e_nucl
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#Handle the orbital consitensy check
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qp_edit -c $ezfio &> /dev/null
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cp $ezfio/{ao,mo}_basis/ao_md5
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#Read the integral
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echo 'Read Integral'
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qp_run read_integrals_mo $ezfio
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