def get_kpoints(self, structure):
'''
Writes out a KPOINTS file using the fully automated grid method. Uses Gamma centered meshes
for hexagonal cells and Monkhorst-Pack grids otherwise.
Algorithm:
Uses a simple approach scaling the number of divisions along each
reciprocal lattice vector proportional to its length.
'''
return Kpoints.automatic_density(structure, int(self.kpoints_settings['grid_density']))
def test_static_constructors(self):
kpoints = Kpoints.gamma_automatic([3, 3, 3], [0, 0, 0])
self.assertEqual(kpoints.style, "Gamma")
self.assertEqual(kpoints.kpts, [[3, 3, 3]])
kpoints = Kpoints.monkhorst_automatic([2, 2, 2], [0, 0, 0])
self.assertEqual(kpoints.style, "Monkhorst")
self.assertEqual(kpoints.kpts, [[2, 2, 2]])
kpoints = Kpoints.automatic(100)
self.assertEqual(kpoints.style, "Automatic")
self.assertEqual(kpoints.kpts, [[100]])
filepath = os.path.join(test_dir, 'POSCAR')
poscar = Poscar.from_file(filepath)
kpoints = Kpoints.automatic_density(poscar.struct, 500)
self.assertEqual(kpoints.kpts, [[2, 4, 4]])
def scale_mesh(self, newstr, density):
"""Scale the kpoint mesh.
Args:
newstr <structure>: new structure
density <float>: kpoint density
Returns:
newkmesh <pymatgen Kpoints>: new kpoint mesh
sets program_keys 'mast_kpoints' to new mesh
"""
newkmesh = Kpoints.automatic_density(newstr, density)
klist = list()
klist = newkmesh.to_dict['kpoints'][0]
klist.append(newkmesh.to_dict['generation_style'][0])
self.keywords['program_keys']['mast_kpoints'] = klist
return newkmesh
