amset.py 文件源码

def calc_v_vec(self, tp):
        v_vec_all_bands = []
        for ib in range(self.num_bands[tp]):
            v_vec_k_ordered = self.velocity_signed[tp][ib][self.pos_idx[tp]]
            v_vec_all_bands.append(self.grid_from_ordered_list(v_vec_k_ordered, tp, none_missing=True))
        return np.array(v_vec_all_bands)

    # def calc_v_vec(self, tp):
    #     # TODO: Take into account the fact that this gradient is found in three directions specified by the lattice, not
    #     # the x, y, and z directions. It must be corrected to account for this.
    #     energy_grid = self.array_from_kgrid('energy', tp)
    #     # print('energy:')
    #     # np.set_printoptions(precision=3)
    #     # print(energy_grid[0,:,:,:,0])
    #     N = self.kgrid_array[tp].shape
    #     k_grid = self.kgrid_array[tp]
    #     v_vec_result = []
    #     for ib in range(self.num_bands[tp]):
    #         v_vec = np.gradient(energy_grid[ib][:,:,:,0], k_grid[:,0,0,0] * self._rec_lattice.a, k_grid[0,:,0,1] * self._rec_lattice.b, k_grid[0,0,:,2] * self._rec_lattice.c)
    #         v_vec_rearranged = np.zeros((N[0], N[1], N[2], 3))
    #         for i in range(N[0]):
    #             for j in range(N[1]):
    #                 for k in range(N[2]):
    #                     v_vec_rearranged[i,j,k,:] = np.array([v_vec[0][i,j,k], v_vec[1][i,j,k], v_vec[2][i,j,k]])
    #         v_vec_rearranged *= A_to_m * m_to_cm / hbar
    #         v_vec_result.append(v_vec_rearranged)
    #     return np.array(v_vec_result)


    # turns a kgrid property into a list of grid arrays of that property for k integration