root / ase / calculators / general.py @ 1
Historique | Voir | Annoter | Télécharger (1,19 ko)
| 1 | 1 | tkerber | |
|---|---|---|---|
| 2 | 1 | tkerber | class Calculator: |
| 3 | 1 | tkerber | def __init__(self): |
| 4 | 1 | tkerber | return
|
| 5 | 1 | tkerber | |
| 6 | 1 | tkerber | def set_atoms(self, atoms): |
| 7 | 1 | tkerber | self.atoms = atoms.copy()
|
| 8 | 1 | tkerber | |
| 9 | 1 | tkerber | def get_atoms(self): |
| 10 | 1 | tkerber | atoms = self.atoms.copy()
|
| 11 | 1 | tkerber | atoms.set_calculator(self)
|
| 12 | 1 | tkerber | return atoms
|
| 13 | 1 | tkerber | |
| 14 | 1 | tkerber | def get_potential_energy(self, atoms, force_consistent=False): |
| 15 | 1 | tkerber | self.update(atoms)
|
| 16 | 1 | tkerber | if force_consistent:
|
| 17 | 1 | tkerber | return self.energy_free |
| 18 | 1 | tkerber | else:
|
| 19 | 1 | tkerber | return self.energy_zero |
| 20 | 1 | tkerber | |
| 21 | 1 | tkerber | def get_forces(self, atoms): |
| 22 | 1 | tkerber | self.update(atoms)
|
| 23 | 1 | tkerber | return self.forces |
| 24 | 1 | tkerber | |
| 25 | 1 | tkerber | def get_stress(self, atoms): |
| 26 | 1 | tkerber | self.update(atoms)
|
| 27 | 1 | tkerber | return self.stress |
| 28 | 1 | tkerber | |
| 29 | 1 | tkerber | def read(self, atoms): |
| 30 | 1 | tkerber | self.positions = atoms.get_positions()
|
| 31 | 1 | tkerber | self.energy_free, self.energy_zero = self.read_energy() |
| 32 | 1 | tkerber | self.forces = self.read_forces(atoms) |
| 33 | 1 | tkerber | self.dipole = self.read_dipole() |
| 34 | 1 | tkerber | self.fermi = self.read_fermi() |
| 35 | 1 | tkerber | self.atoms = atoms.copy()
|
| 36 | 1 | tkerber | try:
|
| 37 | 1 | tkerber | self.nbands = self.read_nbands() |
| 38 | 1 | tkerber | except NotImplementedError: |
| 39 | 1 | tkerber | return
|
| 40 | 1 | tkerber | except AttributeError: |
| 41 | 1 | tkerber | return
|
| 42 | 1 | tkerber | try:
|
| 43 | 1 | tkerber | self.stress = self.read_stress() |
| 44 | 1 | tkerber | except NotImplementedError: |
| 45 | 1 | tkerber | return
|
| 46 | 1 | tkerber | return |