diff --git a/anharmonic/phonon3/collision_matrix.py b/anharmonic/phonon3/collision_matrix.py index 6625b424..8e15edff 100644 --- a/anharmonic/phonon3/collision_matrix.py +++ b/anharmonic/phonon3/collision_matrix.py @@ -158,7 +158,7 @@ class CollisionMatrix(ImagSelfEnergy): for i, ir_gp in enumerate(self._ir_grid_points): r_gps = self._rot_grid_points[i] - multi = len(r_gps) / (r_gps < num_mesh_points).sum() + multi = len(r_gps) // (r_gps < num_mesh_points).sum() for r, r_gp in zip(self._rotations_cartesian, r_gps): if r_gp > num_mesh_points - 1: @@ -210,8 +210,8 @@ class CollisionMatrix(ImagSelfEnergy): sinh = np.where( freqs > self._cutoff_frequency, np.sinh(freqs * THzToEv / (2 * Kb * self._temperature)), - -1) - inv_sinh = np.where(sinh > 0, 1 / sinh, 0) + -1.0) + inv_sinh = np.where(sinh > 0, 1.0 / sinh, 0) return inv_sinh diff --git a/anharmonic/phonon3/conductivity.py b/anharmonic/phonon3/conductivity.py index a4d97d13..33d671bf 100644 --- a/anharmonic/phonon3/conductivity.py +++ b/anharmonic/phonon3/conductivity.py @@ -245,11 +245,11 @@ class Conductivity: " axis can not be shifted. Set False.") self._coarse_mesh_shifts[i] = False - self._coarse_mesh = self._mesh / self._mesh_divisors + self._coarse_mesh = self._mesh // self._mesh_divisors if self._log_level: print("Lifetime sampling mesh: [ %d %d %d ]" % - tuple(self._mesh / self._mesh_divisors)) + tuple(self._mesh // self._mesh_divisors)) def _get_ir_grid_points(self): if self._coarse_mesh_shifts is None: @@ -270,7 +270,7 @@ class Conductivity: coarse_mesh_shifts=self._coarse_mesh_shifts) grid_weights = coarse_grid_weights - assert grid_weights.sum() == np.prod(self._mesh / + assert grid_weights.sum() == np.prod(self._mesh // self._mesh_divisors) return grid_points, grid_weights diff --git a/anharmonic/phonon3/conductivity_LBTE.py b/anharmonic/phonon3/conductivity_LBTE.py index 87145094..e5d22add 100644 --- a/anharmonic/phonon3/conductivity_LBTE.py +++ b/anharmonic/phonon3/conductivity_LBTE.py @@ -512,7 +512,7 @@ class Conductivity_LBTE(Conductivity): for j, k in list(np.ndindex((len(self._sigmas), len(self._temperatures)))): for i, ir_gp in enumerate(self._ir_grid_points): - multi = ((self._rot_grid_points == ir_gp).sum() / + multi = ((self._rot_grid_points == ir_gp).sum() // (self._rot_BZ_grid_points == ir_gp).sum()) for r, r_BZ_gp in zip(self._rotations_cartesian, self._rot_BZ_grid_points[i]): @@ -672,8 +672,8 @@ class Conductivity_LBTE(Conductivity): sinh = np.where(freqs > self._cutoff_frequency, np.sinh(freqs * THzToEv / (2 * Kb * t)), - -1) - inv_sinh = np.where(sinh > 0, 1 / sinh, 0) + -1.0) + inv_sinh = np.where(sinh > 0, 1.0 / sinh, 0) freqs_sinh = freqs * THzToEv * inv_sinh / (4 * Kb * t ** 2) for i, f in enumerate(freqs_sinh): diff --git a/anharmonic/phonon3/conductivity_RTA.py b/anharmonic/phonon3/conductivity_RTA.py index 59e88066..3bb14e65 100644 --- a/anharmonic/phonon3/conductivity_RTA.py +++ b/anharmonic/phonon3/conductivity_RTA.py @@ -518,7 +518,7 @@ class Conductivity_RTA(Conductivity): for r in self._rotations_cartesian: gvs_rot = np.dot(self._gv[i], r.T) gv_by_gv += [np.outer(r_gv, r_gv) for r_gv in gvs_rot] - gv_by_gv /= len(rotation_map) / len(np.unique(rotation_map)) + gv_by_gv /= len(rotation_map) // len(np.unique(rotation_map)) order_kstar = len(np.unique(rotation_map)) if order_kstar != self._grid_weights[i]: diff --git a/anharmonic/phonon3/gruneisen.py b/anharmonic/phonon3/gruneisen.py index 115c9256..367338ef 100644 --- a/anharmonic/phonon3/gruneisen.py +++ b/anharmonic/phonon3/gruneisen.py @@ -265,7 +265,7 @@ class Gruneisen: g[s] += (w[nu * 3 + i, s].conjugate() * dDdu[nu, pi, i, j] * w[pi * 3 + j, s]).real - g[s] *= -1.0/2/omega2[s] + g[s] *= -1.0 / 2 / omega2[s] return g, omega2 @@ -379,9 +379,10 @@ class Gruneisen: for i in range(3): # Eigenvectors are real. # 3: means optical modes - G[pi, mu, k, i] = 1.0 / np.sqrt(m[pi] * m[mu]) * \ + G[pi, mu, k, i] = ( + 1.0 / np.sqrt(m[pi] * m[mu]) * (vecs[pi * 3 + k, 3:] * vecs[mu * 3 + i, 3:] / - vals[3:]).sum() + vals[3:]).sum()) return G diff --git a/anharmonic/phonon3/interaction.py b/anharmonic/phonon3/interaction.py index 4d57082d..7434cde9 100644 --- a/anharmonic/phonon3/interaction.py +++ b/anharmonic/phonon3/interaction.py @@ -172,7 +172,8 @@ class Interaction: (grid_address[tp], np.linalg.norm( np.dot(reciprocal_lattice, - grid_address[tp] / self._mesh)))) + grid_address[tp] / + self._mesh.astype('double'))))) print("%s" % sum_q) print("============= Warning ==================") diff --git a/anharmonic/phonon3/triplets.py b/anharmonic/phonon3/triplets.py index 50c12394..9467909b 100644 --- a/anharmonic/phonon3/triplets.py +++ b/anharmonic/phonon3/triplets.py @@ -170,7 +170,7 @@ def reduce_grid_points(mesh_divisors, if coarse_mesh_shifts is None: shift = [0, 0, 0] else: - shift = np.where(coarse_mesh_shifts, divisors / 2, [0, 0, 0]) + shift = np.where(coarse_mesh_shifts, divisors // 2, [0, 0, 0]) modulo = grid_address[dense_grid_points] % divisors condition = (modulo == shift).all(axis=1) coarse_grid_points = np.extract(condition, dense_grid_points) @@ -190,7 +190,7 @@ def from_coarse_to_dense_grid_points(dense_mesh, shifts = np.where(coarse_mesh_shifts, 1, 0) dense_grid_points = [] for cga in coarse_grid_address[coarse_grid_points]: - dense_address = cga * mesh_divisors + shifts * (mesh_divisors / 2) + dense_address = cga * mesh_divisors + shifts * (mesh_divisors // 2) dense_grid_points.append(get_grid_point_from_address(dense_address, dense_mesh)) return np.array(dense_grid_points, dtype='intc') @@ -207,7 +207,7 @@ def get_coarse_ir_grid_points(primitive, mesh_divs = mesh_divisors mesh = np.array(mesh, dtype='intc') mesh_divs = np.array(mesh_divs, dtype='intc') - coarse_mesh = mesh / mesh_divs + coarse_mesh = mesh // mesh_divs if coarse_mesh_shifts is None: coarse_mesh_shifts = [False, False, False]