mirror of
https://github.com/LCPQ/quantum_package
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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
22 lines
471 B
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22 lines
471 B
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=====
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pyscf
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=====
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Converter from Pyscf to Quatum Package for Molecules AND Solids
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Import this script in your Pyscf input.
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Use as follow:
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```
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from MolPyscfToQP import pyscf2QP
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pyscf2QP(cell,mf,kpts=kpts,int_threshold = 1E-15)
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```
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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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Documentation
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=============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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