Searched refs:atomic_configuration (Results 1 – 4 of 4) sorted by relevance
| /dports/science/py-ase/ase-3.22.0/ase/test/ |
| H A D | test_nwchem_writer.py | 8 def atomic_configuration(): function
25 def test_echo(atomic_configuration, calculator_parameters, tmpdir): argument
27 write_nwchem_in(fd, atomic_configuration, echo=False, **calculator_parameters)
31 write_nwchem_in(fd, atomic_configuration, echo=True, **calculator_parameters)
36 def test_params(atomic_configuration, calculator_parameters, tmpdir): argument
38 write_nwchem_in(fd, atomic_configuration, **calculator_parameters)
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/ |
| H A D | atom_hf.py | 28 def get_atm_nrhf(mol, atomic_configuration=elements.NRSRHF_CONFIGURATION): argument
68 atm_hf.atomic_configuration = atomic_configuration
80 self.atomic_configuration = elements.NRSRHF_CONFIGURATION
138 n2occ, frac = frac_occ(symb, l, self.atomic_configuration)
181 def frac_occ(symb, l, atomic_configuration=elements.NRSRHF_CONFIGURATION): argument
183 if l < 4 and atomic_configuration[nuc][l] > 0:
184 ne = atomic_configuration[nuc][l]
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| /dports/science/py-pyscf/pyscf-2.0.1/examples/2-benchmark/atomic_configuration/ |
| H A D | atom_ecp.py | 28 mf.atomic_configuration = elements.NRSRHF_CONFIGURATION
33 mf1.atomic_configuration = elements.CONFIGURATION
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| /dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/vasp/ |
| H A D | inputs.py | 1718 … atomic_configuration = re.search(r"Atomic configuration\s*\n?" r"(.*?)Description", search_lines)
1719 if atomic_configuration:
1720 lines = atomic_configuration.group(1).splitlines()
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