Searched refs:from_scf (Results 1 – 7 of 7) sorted by relevance
| /dports/science/py-pyscf/pyscf-2.0.1/examples/scf/ |
| H A D | 70-background_and_hot_tuning.py | 46 molden.from_scf(mf, 'unconverged_scf.molden')
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| /dports/science/qmcpack/qmcpack-3.11.0/tests/afqmc/Ne_cc-pvdz/scf/ |
| H A D | scf.py | 19 tools.fcidump.from_scf(mf, 'FCIDUMP')
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| H A D | scf.out | 20 tools.fcidump.from_scf(mf, 'FCIDUMP')
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| /dports/science/py-pyscf/pyscf-2.0.1/examples/tools/ |
| H A D | 01-fcidump.py | 29 fcidump.from_scf(myhf, 'fcidump.example1')
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/tools/test/ |
| H A D | test_fcidump.py | 89 fcidump.from_scf(mf, tmpfcidump.name)
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/tools/ |
| H A D | fcidump.py | 185 def from_scf(mf, filename, tol=TOL, float_format=DEFAULT_FLOAT_FORMAT, function
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| H A D | molden.py | 87 def from_scf(mf, filename, ignore_h=IGNORE_H): function
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