mirror of https://github.com/phonopy/phonopy.git
Update int/int by int//int if necessary
This commit is contained in:
Atsushi Togo
parent
8f2961f974
commit
0eaffc3581
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@ -158,7 +158,7 @@ class CollisionMatrix(ImagSelfEnergy):
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for i, ir_gp in enumerate(self._ir_grid_points):
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r_gps = self._rot_grid_points[i]
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multi = len(r_gps) / (r_gps < num_mesh_points).sum()
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multi = len(r_gps) // (r_gps < num_mesh_points).sum()
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for r, r_gp in zip(self._rotations_cartesian, r_gps):
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if r_gp > num_mesh_points - 1:
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@ -210,8 +210,8 @@ class CollisionMatrix(ImagSelfEnergy):
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sinh = np.where(
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freqs > self._cutoff_frequency,
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np.sinh(freqs * THzToEv / (2 * Kb * self._temperature)),
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-1)
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inv_sinh = np.where(sinh > 0, 1 / sinh, 0)
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-1.0)
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inv_sinh = np.where(sinh > 0, 1.0 / sinh, 0)
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return inv_sinh
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@ -245,11 +245,11 @@ class Conductivity:
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" axis can not be shifted. Set False.")
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self._coarse_mesh_shifts[i] = False
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self._coarse_mesh = self._mesh / self._mesh_divisors
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self._coarse_mesh = self._mesh // self._mesh_divisors
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if self._log_level:
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print("Lifetime sampling mesh: [ %d %d %d ]" %
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tuple(self._mesh / self._mesh_divisors))
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tuple(self._mesh // self._mesh_divisors))
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def _get_ir_grid_points(self):
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if self._coarse_mesh_shifts is None:
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@ -270,7 +270,7 @@ class Conductivity:
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coarse_mesh_shifts=self._coarse_mesh_shifts)
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grid_weights = coarse_grid_weights
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assert grid_weights.sum() == np.prod(self._mesh /
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assert grid_weights.sum() == np.prod(self._mesh //
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self._mesh_divisors)
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return grid_points, grid_weights
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@ -512,7 +512,7 @@ class Conductivity_LBTE(Conductivity):
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for j, k in list(np.ndindex((len(self._sigmas),
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len(self._temperatures)))):
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for i, ir_gp in enumerate(self._ir_grid_points):
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multi = ((self._rot_grid_points == ir_gp).sum() /
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multi = ((self._rot_grid_points == ir_gp).sum() //
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(self._rot_BZ_grid_points == ir_gp).sum())
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for r, r_BZ_gp in zip(self._rotations_cartesian,
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self._rot_BZ_grid_points[i]):
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@ -672,8 +672,8 @@ class Conductivity_LBTE(Conductivity):
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sinh = np.where(freqs > self._cutoff_frequency,
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np.sinh(freqs * THzToEv / (2 * Kb * t)),
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-1)
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inv_sinh = np.where(sinh > 0, 1 / sinh, 0)
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-1.0)
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inv_sinh = np.where(sinh > 0, 1.0 / sinh, 0)
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freqs_sinh = freqs * THzToEv * inv_sinh / (4 * Kb * t ** 2)
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for i, f in enumerate(freqs_sinh):
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@ -518,7 +518,7 @@ class Conductivity_RTA(Conductivity):
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for r in self._rotations_cartesian:
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gvs_rot = np.dot(self._gv[i], r.T)
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gv_by_gv += [np.outer(r_gv, r_gv) for r_gv in gvs_rot]
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gv_by_gv /= len(rotation_map) / len(np.unique(rotation_map))
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gv_by_gv /= len(rotation_map) // len(np.unique(rotation_map))
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order_kstar = len(np.unique(rotation_map))
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if order_kstar != self._grid_weights[i]:
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@ -265,7 +265,7 @@ class Gruneisen:
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g[s] += (w[nu * 3 + i, s].conjugate() *
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dDdu[nu, pi, i, j] * w[pi * 3 + j, s]).real
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g[s] *= -1.0/2/omega2[s]
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g[s] *= -1.0 / 2 / omega2[s]
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return g, omega2
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@ -379,9 +379,10 @@ class Gruneisen:
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for i in range(3):
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# Eigenvectors are real.
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# 3: means optical modes
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G[pi, mu, k, i] = 1.0 / np.sqrt(m[pi] * m[mu]) * \
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G[pi, mu, k, i] = (
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1.0 / np.sqrt(m[pi] * m[mu]) *
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(vecs[pi * 3 + k, 3:] * vecs[mu * 3 + i, 3:] /
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vals[3:]).sum()
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vals[3:]).sum())
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return G
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@ -172,7 +172,8 @@ class Interaction:
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(grid_address[tp],
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np.linalg.norm(
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np.dot(reciprocal_lattice,
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grid_address[tp] / self._mesh))))
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grid_address[tp] /
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self._mesh.astype('double')))))
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print("%s" % sum_q)
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print("============= Warning ==================")
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@ -170,7 +170,7 @@ def reduce_grid_points(mesh_divisors,
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if coarse_mesh_shifts is None:
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shift = [0, 0, 0]
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else:
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shift = np.where(coarse_mesh_shifts, divisors / 2, [0, 0, 0])
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shift = np.where(coarse_mesh_shifts, divisors // 2, [0, 0, 0])
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modulo = grid_address[dense_grid_points] % divisors
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condition = (modulo == shift).all(axis=1)
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coarse_grid_points = np.extract(condition, dense_grid_points)
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@ -190,7 +190,7 @@ def from_coarse_to_dense_grid_points(dense_mesh,
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shifts = np.where(coarse_mesh_shifts, 1, 0)
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dense_grid_points = []
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for cga in coarse_grid_address[coarse_grid_points]:
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dense_address = cga * mesh_divisors + shifts * (mesh_divisors / 2)
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dense_address = cga * mesh_divisors + shifts * (mesh_divisors // 2)
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dense_grid_points.append(get_grid_point_from_address(dense_address,
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dense_mesh))
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return np.array(dense_grid_points, dtype='intc')
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@ -207,7 +207,7 @@ def get_coarse_ir_grid_points(primitive,
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mesh_divs = mesh_divisors
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mesh = np.array(mesh, dtype='intc')
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mesh_divs = np.array(mesh_divs, dtype='intc')
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coarse_mesh = mesh / mesh_divs
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coarse_mesh = mesh // mesh_divs
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if coarse_mesh_shifts is None:
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coarse_mesh_shifts = [False, False, False]
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