| /dports/science/py-ase/ase-3.22.0/ase/test/dft/ |
| H A D | test_bee.py | 23 def get_potential_energy(self, atoms): member in BEECalculator
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| /dports/science/py-ase/ase-3.22.0/ase/calculators/ |
| H A D | general.py | 25 def get_potential_energy(self, atoms, force_consistent=False): member in Calculator
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| H A D | exciting.py | 68 def get_potential_energy(self, atoms): member in Exciting
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| H A D | fleur.py | 237 def get_potential_energy(self, atoms, force_consistent=False): member in FLEUR
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| H A D | interface.py | 16 def get_potential_energy(self, atoms=None, force_consistent=False): member in Calculator
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| H A D | calculator.py | 708 def get_potential_energy(self, atoms=None, force_consistent=False): member in Calculator
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| H A D | turbomole.py | 1945 def get_potential_energy(self, atoms, force_consistent=True): member in Turbomole
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| H A D | castep.py | 1793 def get_potential_energy(self, atoms, force_consistent=False): member in Castep
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| /dports/science/py-ase/ase-3.22.0/ase/optimize/test/ |
| H A D | test.py | 55 def get_potential_energy(self, force_consistent=False): member in Wrapper
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| /dports/science/jdftx/jdftx-1.6.0/jdftx/scripts/ase/ |
| H A D | JDFTx.py | 125 def get_potential_energy(self, atoms, force_consistent=False): member in JDFTx
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| /dports/science/py-ase/ase-3.22.0/ase/ |
| H A D | dimer.py | 639 def get_potential_energy(self): member in MinModeAtoms
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| H A D | neb.py | 508 def get_potential_energy(self, force_consistent=False): member in BaseNEB
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| H A D | constraints.py | 2154 def get_potential_energy(self, **kwargs): member in Filter
2416 def get_potential_energy(self, force_consistent=True): member in UnitCellFilter
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| H A D | atoms.py | 713 def get_potential_energy(self, force_consistent=False, member in Atoms
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