root / ase / lattice / tetragonal.py @ 14
Historique | Voir | Annoter | Télécharger (1,42 ko)
| 1 | 1 | tkerber | """Function-like objects creating tetragonal lattices.
|
|---|---|---|---|
| 2 | 1 | tkerber |
|
| 3 | 1 | tkerber | The following lattice creators are defined:
|
| 4 | 1 | tkerber | SimleTetragonal
|
| 5 | 1 | tkerber | CenteredTetragonal
|
| 6 | 1 | tkerber | """
|
| 7 | 1 | tkerber | |
| 8 | 1 | tkerber | from ase.lattice.orthorhombic import SimpleOrthorhombicFactory,\ |
| 9 | 1 | tkerber | BodyCenteredOrthorhombicFactory
|
| 10 | 1 | tkerber | import numpy as np |
| 11 | 1 | tkerber | from ase.data import reference_states as _refstate |
| 12 | 1 | tkerber | |
| 13 | 1 | tkerber | |
| 14 | 1 | tkerber | class _Tetragonalize: |
| 15 | 1 | tkerber | "A mixin class for implementing tetragonal crystals as orthorhombic ones."
|
| 16 | 1 | tkerber | |
| 17 | 1 | tkerber | # The name of the crystal structure in ChemicalElements
|
| 18 | 1 | tkerber | xtal_name = "tetragonal"
|
| 19 | 1 | tkerber | |
| 20 | 1 | tkerber | def make_crystal_basis(self): |
| 21 | 1 | tkerber | lattice = self.latticeconstant
|
| 22 | 1 | tkerber | if type(lattice) == type({}): |
| 23 | 1 | tkerber | lattice['b/a'] = 1.0 |
| 24 | 1 | tkerber | else:
|
| 25 | 1 | tkerber | if len(lattice) == 2: |
| 26 | 1 | tkerber | lattice = (lattice[0], lattice[0], lattice[1]) |
| 27 | 1 | tkerber | else:
|
| 28 | 1 | tkerber | raise ValueError, "Improper lattice constants for tetragonal crystal." |
| 29 | 1 | tkerber | self.latticeconstant = lattice
|
| 30 | 1 | tkerber | self.orthobase.make_crystal_basis(self) |
| 31 | 1 | tkerber | |
| 32 | 1 | tkerber | class SimpleTetragonalFactory(_Tetragonalize, SimpleOrthorhombicFactory): |
| 33 | 1 | tkerber | "A factory for creating simple tetragonal lattices."
|
| 34 | 1 | tkerber | orthobase = SimpleOrthorhombicFactory |
| 35 | 1 | tkerber | |
| 36 | 1 | tkerber | SimpleTetragonal = SimpleTetragonalFactory() |
| 37 | 1 | tkerber | |
| 38 | 1 | tkerber | |
| 39 | 1 | tkerber | class CenteredTetragonalFactory(_Tetragonalize, |
| 40 | 1 | tkerber | BodyCenteredOrthorhombicFactory): |
| 41 | 1 | tkerber | "A factory for creating centered tetragonal lattices."
|
| 42 | 1 | tkerber | orthobase = BodyCenteredOrthorhombicFactory |
| 43 | 1 | tkerber | |
| 44 | 1 | tkerber | CenteredTetragonal = CenteredTetragonalFactory() |