mirror of https://github.com/phonopy/phono3py.git
Implementing eigenvector rotation
This commit is contained in:
Atsushi Togo
parent
c1dcd2db90
commit
bccdb669da
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@ -36,7 +36,7 @@ import warnings
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import numpy as np
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from phonopy.harmonic.dynamical_matrix import get_dynamical_matrix
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from phonopy.units import VaspToTHz, Hbar, EV, Angstrom, THz, AMU
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from phonopy.structure.cells import determinant
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from phonopy.structure.cells import determinant, compute_all_sg_permutations
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from phono3py.phonon.grid import get_ir_grid_points, get_grid_points_by_rotations
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from phono3py.phonon.solver import run_phonon_solver_c, run_phonon_solver_py
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from phono3py.phonon3.real_to_reciprocal import RealToReciprocal
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@ -412,18 +412,18 @@ class Interaction(object):
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_grid_points = grid_points
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self._run_phonon_solver_c(_grid_points)
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def _get_phonons_at_all_bz_grid_points(self, rotate_phonons=False):
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def _get_phonons_at_all_bz_grid_points(self, expand_phonons=True):
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"""Get phonons at all BZ-grid points
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"""
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if rotate_phonons:
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self._rotate_phonons()
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if expand_phonons:
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self._expand_phonons()
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else:
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grid_points = np.arange(len(self._bz_grid.addresses), dtype='int_')
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self._run_phonon_solver_c(grid_points)
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def _rotate_phonons(self):
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"""Phonons at ir-grid-points are copied to those at all grid-points.
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def _expand_phonons(self):
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"""Phonons at ir-grid-points are copied by proper rotations.
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The following data are updated.
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self._frequencies
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@ -432,47 +432,89 @@ class Interaction(object):
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"""
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identity = np.eye(3, dtype='int_')
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ir_grid_points, _, _ = get_ir_grid_points(self._bz_grid)
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ir_bz_grid_points = self._bz_grid.grg2bzg[ir_grid_points]
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r2d_map = []
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for rec_r in self._bz_grid.reciprocal_operations:
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if determinant(rec_r) == -1:
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continue
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for i, r in enumerate(self._bz_grid.symmetry_dataset['rotations']):
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if (rec_r.T == r).all():
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r2d_map.append(i)
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# perms.shape = (len(r2d_map), len(primitive)), dtype='intc'
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perms = compute_all_sg_permutations(
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self._primitive.scaled_positions,
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self._bz_grid.symmetry_dataset['rotations'][r2d_map, :, :],
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self._bz_grid.symmetry_dataset['translations'][r2d_map, :],
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np.array(self._primitive.cell.T, dtype='double', order='C'),
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symprec=self._symprec)
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self._run_phonon_solver_c(ir_bz_grid_points)
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identity = np.eye(3, dtype='int_')
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irgp_at_minus_q = []
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for r in self._bz_grid.rotations:
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if (r + identity == 0).all():
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self._get_phonons_at_minus_q(ir_bz_grid_points, r)
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irgp_at_minus_q += self._get_phonons_at_minus_q(
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ir_bz_grid_points, r)
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break
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for r, rc in enumerate(self._bz_grid.rotations,
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self._bz_grid.rotations_cartesian):
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if determinant(r) == -1:
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continue
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orig_grid_points = ir_bz_grid_points.tolist() + irgp_at_minus_q
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for i, (r, rc) in enumerate(zip(self._bz_grid.rotations,
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self._bz_grid.rotations_cartesian)):
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for orig_gp in orig_grid_points:
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bzgp = get_grid_points_by_rotations(orig_gp,
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self._bz_grid,
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reciprocal_rotations=[r,],
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with_surface=True)[0]
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if self._phonon_done[bzgp]:
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continue
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for irgp in self._bz_grid.grg2bzg[ir_grid_points]:
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bzgp = get_grid_points_by_rotations(
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irgp, self._bz_grid, [r,], with_surface=True)
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if not self._phonon_done[bzgp]:
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self._rotate_eigvecs(eigvec, rc)
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self._rotate_eigvecs(
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orig_gp, bzgp, rc, perms[i], r2d_map[i])
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print(self._phonon_done)
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print(self._phonon_done.sum())
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assert self._phonon_done.all()
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def _get_phonons_at_minus_q(self, ir_bz_grid_points, r_inv):
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"""Phonons at -q are given by phonons at q."""
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irgp_at_minus_q = []
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for irgp in ir_bz_grid_points:
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bzgp = get_grid_points_by_rotations(
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irgp, self._bz_grid, [r_inv,], with_surface=True)
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bzgp = get_grid_points_by_rotations(irgp,
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self._bz_grid,
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reciprocal_rotations=[r_inv,],
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with_surface=True)[0]
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if self._phonon_done[bzgp]:
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continue
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irgp_at_minus_q.append(bzgp)
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self._phonon_done[bzgp] = 1
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self._frequencies[bzgp, :] = self._frequencies[irgp, :]
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self._eigenvectors[bzgp, :, :] = np.conj(
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self._eigenvectors[irgp, :, :])
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def _rotate_eigvecs(self, eigvec, r_cart):
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return irgp_at_minus_q
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def _rotate_eigvecs(self, orig_gp, bzgp, r_cart, perm, r2d):
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r"""Rotate eigenvectors at q to those Rq.
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R e(q) exp(-iRq.\tau)
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e_j'(Rq) = R e_j(q) exp(-iRq.\tau)
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"""
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pass
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Rq = np.dot(self._bz_grid.QDinv, self._bz_grid.addresses[bzgp])
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tau = self._bz_grid.symmetry_dataset['translations'][r2d]
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phase_factor = np.exp(2j * np.pi * np.dot(Rq, tau))
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self._phonon_done[bzgp] = 1
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self._frequencies[bzgp, :] = self._frequencies[orig_gp, :]
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eigvecs = self._eigenvectors[orig_gp, :, :] * phase_factor
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for i, vec in enumerate(eigvecs.T):
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vec_perm = vec.reshape(3, -1)[:, perm]
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vec_rot = np.dot(r_cart, vec_perm).ravel()
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self._eigenvectors[bzgp, :, i] = vec_rot
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def delete_interaction_strength(self):
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self._interaction_strength = None
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