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19 lines
374 B
Bash
Executable File
19 lines
374 B
Bash
Executable File
#!/bin/bash
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ezfio_name=h2_cc-pvdz
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cat <<EOF > convert.py
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#!/usr/bin/env python
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from pyscf import gto, scf
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mol = gto.M(atom='H 0 0 0; H 0 0 1.2', basis='ccpvdz')
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mf = scf.RHF(mol)
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mf.kernel()
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import importlib
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import MolPyscfToQPkpts
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from MolPyscfToQPkpts import *
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pyscf2QP2_mol(mf)
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EOF
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python convert.py
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mv qpdat.h5 $ezfio_name.h5
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qp_convert_h5_to_ezfio ${ezfio_name}.h5
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