From 16fee1ecc147aa24bf2cc75e7d81ff725573cc7a Mon Sep 17 00:00:00 2001 From: Atsushi Togo Date: Mon, 19 Aug 2024 12:15:20 +0900 Subject: [PATCH] Update velph-el_bands-plot --- src/phelel/api_phelel.py | 8 +++ src/phelel/velph/cli/el_bands/__init__.py | 19 ++--- src/phelel/velph/cli/el_bands/plot.py | 65 +++++++++--------- .../velph/cli/transport/plot/__init__.py | 2 +- .../cli/transport/plot/plot_selfenergy.py | 6 +- .../cli/transport/plot/plot_transport.py | 6 +- src/phelel/velph/cli/utils.py | 4 +- test/test_api_phelel.py | 24 +++++-- .../cli/el_bands/plot/TiNiSn/bands/vaspout.h5 | Bin 0 -> 74372 bytes .../cli/el_bands/plot/TiNiSn/dos/vaspout.h5 | Bin 0 -> 85536 bytes 10 files changed, 75 insertions(+), 59 deletions(-) create mode 100644 test/velph/cli/el_bands/plot/TiNiSn/bands/vaspout.h5 create mode 100644 test/velph/cli/el_bands/plot/TiNiSn/dos/vaspout.h5 diff --git a/src/phelel/api_phelel.py b/src/phelel/api_phelel.py index 8e44835..67001f7 100644 --- a/src/phelel/api_phelel.py +++ b/src/phelel/api_phelel.py @@ -488,11 +488,19 @@ def _get_phonopy( supercell_matrix: Optional[Union[int, float, Sequence, np.ndarray]], primitive_matrix: Optional[Union[str, Sequence, np.ndarray]], ) -> Phonopy: + """Return Phonopy instance. + + Note + ---- + store_dense_svecs=False is necessary to be compatible with code in VASP. + + """ return Phonopy( self._unitcell, supercell_matrix=supercell_matrix, primitive_matrix=primitive_matrix, symprec=self._symprec, is_symmetry=self._is_symmetry, + store_dense_svecs=False, log_level=self._log_level, ) diff --git a/src/phelel/velph/cli/el_bands/__init__.py b/src/phelel/velph/cli/el_bands/__init__.py index 37dc818..a03ca1a 100644 --- a/src/phelel/velph/cli/el_bands/__init__.py +++ b/src/phelel/velph/cli/el_bands/__init__.py @@ -51,16 +51,11 @@ def cmd_generate(toml_filename: str): def cmd_plot(window: tuple[float, float]): """Plot electronic band structure.""" vaspout_filename_bands = pathlib.Path("el_bands/bands/vaspout.h5") - if vaspout_filename_bands.exists(): - vaspout_filename_dos = pathlib.Path("el_bands/dos/vaspout.h5") - if vaspout_filename_bands.exists(): - click.echo(f'Found "{vaspout_filename_dos}". DOS will be plotted.') - plot_el_bandstructures( - window, - vaspout_filename_bands, - vaspout_filename_dos=vaspout_filename_dos, - ) - else: - plot_el_bandstructures(window, vaspout_filename_bands) - else: + vaspout_filename_dos = pathlib.Path("el_bands/dos/vaspout.h5") + if not vaspout_filename_bands.exists(): click.echo(f'"{vaspout_filename_bands}" not found.') + if not vaspout_filename_dos.exists(): + click.echo(f'"{vaspout_filename_dos}" not found.') + + if vaspout_filename_bands.exists() and vaspout_filename_dos.exists(): + plot_el_bandstructures(window, vaspout_filename_bands, vaspout_filename_dos) diff --git a/src/phelel/velph/cli/el_bands/plot.py b/src/phelel/velph/cli/el_bands/plot.py index 940ca96..cafd3a5 100644 --- a/src/phelel/velph/cli/el_bands/plot.py +++ b/src/phelel/velph/cli/el_bands/plot.py @@ -3,7 +3,6 @@ from __future__ import annotations import pathlib -from typing import Optional import click import h5py @@ -19,7 +18,7 @@ def plot_el_bandstructures( window: tuple[float, float], vaspout_filename_bands: pathlib.Path, - vaspout_filename_dos: Optional[pathlib.Path] = None, + vaspout_filename_dos: pathlib.Path, plot_filename: pathlib.Path = pathlib.Path("el_bands/el_bands.pdf"), ): """Plot electronic band structure. @@ -37,15 +36,35 @@ def plot_el_bandstructures( """ f_h5py_bands = h5py.File(vaspout_filename_bands) + f_h5py_dos = h5py.File(vaspout_filename_dos) + efermi = f_h5py_dos["results"]["electron_dos_kpoints_opt"]["efermi"][()] + emin = window[0] + emax = window[1] + _, axs = plt.subplots(1, 2, gridspec_kw={"width_ratios": [3, 1]}) + ax0, ax1 = axs + + distances, eigvals, points, labels_at_points = _get_bands_data(f_h5py_bands) + + ax0.plot(distances, eigvals[0, :, :], ".k") + ax0.hlines(efermi, distances[0], distances[-1], "r") + for x in points[1:-1]: + ax0.vlines(x, efermi + emin, efermi + emax, "k") + ax0.set_xlim(distances[0], distances[-1]) + ax0.set_xticks(points) + ax0.set_xticklabels(labels_at_points) + ax0.set_ylim(efermi + emin, efermi + emax) + ax0.set_ylabel("E[eV]", fontsize=14) + ymin, ymax = ax0.get_ylim() + + print(ymin, ymax) + dos, energies, xmax = _get_dos_data(f_h5py_dos, ymin, ymax) + + ax1.plot(dos, energies, "-k") + ax1.hlines(efermi, 0, xmax, "r") + ax1.set_xlim(0, xmax) + ax1.set_ylim(ymin, ymax) + ax1.yaxis.tick_right() - if vaspout_filename_dos: - f_h5py_dos = h5py.File(vaspout_filename_dos) - _, axs = plt.subplots(1, 2, gridspec_kw={"width_ratios": [3, 1]}) - _plot_bands(axs[0], f_h5py_bands, window) - _plot_dos(axs[1], f_h5py_dos, axs[0]) - else: - _, ax = plt.subplots() - _plot_bands(ax, f_h5py_bands, window) plt.rcParams["pdf.fonttype"] = 42 plt.tight_layout() plt.savefig(plot_filename) @@ -54,11 +73,7 @@ def plot_el_bandstructures( click.echo(f'Electronic band structure plot was saved in "{plot_filename}".') -def _plot_bands(ax, f_h5py, window: tuple[float, float]): - emin = window[0] - emax = window[1] - - efermi = f_h5py["results"]["electron_dos"]["efermi"][()] +def _get_bands_data(f_h5py: h5py.File): eigvals = f_h5py["results"]["electron_eigenvalues_kpoints_opt"]["eigenvalues"] reclat = get_reclat_from_vaspout(f_h5py) @@ -81,23 +96,12 @@ def _plot_bands(ax, f_h5py, window: tuple[float, float]): labels, distances, n_segments, nk_per_seg, nk_total ) - ax.plot(distances, eigvals[0, :, :], ".k") - ax.hlines(efermi, distances[0], distances[-1], "r") - for x in points[1:-1]: - ax.vlines(x, efermi + emin, efermi + emax, "k") - ax.set_xlim(distances[0], distances[-1]) - ax.set_xticks(points) - ax.set_xticklabels(labels_at_points) - ax.set_ylim(efermi + emin, efermi + emax) - ax.set_ylabel("E[eV]", fontsize=14) + return distances, eigvals, points, labels_at_points -def _plot_dos(ax, f_h5py, ax_bands): - efermi = f_h5py["results"]["electron_dos_kpoints_opt"]["efermi"][()] +def _get_dos_data(f_h5py: h5py.File, ymin: float, ymax: float): dos = f_h5py["results"]["electron_dos_kpoints_opt"]["dos"][0, :] energies = f_h5py["results"]["electron_dos_kpoints_opt"]["energies"][:] - ax.plot(dos, energies, "-k") - ymin, ymax = ax_bands.get_ylim() i_min = 0 i_max = len(energies) for i, val in enumerate(energies): @@ -107,7 +111,4 @@ def _plot_dos(ax, f_h5py, ax_bands): i_max = i break xmax = dos[i_min : i_max + 1].max() * 1.1 - ax.hlines(efermi, 0, xmax, "r") - ax.set_xlim(0, xmax) - ax.set_ylim(ymin, ymax) - ax.yaxis.tick_right() + return dos, energies, xmax diff --git a/src/phelel/velph/cli/transport/plot/__init__.py b/src/phelel/velph/cli/transport/plot/__init__.py index 56c951f..4a8bf4e 100644 --- a/src/phelel/velph/cli/transport/plot/__init__.py +++ b/src/phelel/velph/cli/transport/plot/__init__.py @@ -72,7 +72,7 @@ def _get_f_h5py_and_plot_filename( property_name: str, vaspout_filename: pathlib.Path = pathlib.Path("transport/vaspout.h5"), plot_filename: Optional[pathlib.Path] = None, -) -> tuple[h5py._hl.files.File, pathlib.Path]: +) -> tuple[h5py.File, pathlib.Path]: if not vaspout_filename.exists(): click.echo(f'"{vaspout_filename}" (default path) not found.') click.echo("Please specify vaspout.h5 file path.") diff --git a/src/phelel/velph/cli/transport/plot/plot_selfenergy.py b/src/phelel/velph/cli/transport/plot/plot_selfenergy.py index 44c61e4..773a28d 100644 --- a/src/phelel/velph/cli/transport/plot/plot_selfenergy.py +++ b/src/phelel/velph/cli/transport/plot/plot_selfenergy.py @@ -7,9 +7,7 @@ import matplotlib.pyplot as plt -def plot_selfenergy( - f_h5py: h5py._hl.files.File, plot_filename: str, save_plot: bool = False -): +def plot_selfenergy(f_h5py: h5py.File, plot_filename: str, save_plot: bool = False): """Plot imaginary part of self-energies. Number of "self_energy_*" is @@ -60,7 +58,7 @@ def _plot(ax, selfen): ) -def _show(selfen: h5py._hl.group.Group, index: int): +def _show(selfen: h5py.Group, index: int): """Show self-energy properties. ['band_start', 'band_stop', 'bks_idx', 'carrier_per_cell', diff --git a/src/phelel/velph/cli/transport/plot/plot_transport.py b/src/phelel/velph/cli/transport/plot/plot_transport.py index 6f25c4f..8c50416 100644 --- a/src/phelel/velph/cli/transport/plot/plot_transport.py +++ b/src/phelel/velph/cli/transport/plot/plot_transport.py @@ -9,9 +9,7 @@ import numpy as np -def plot_transport( - f_h5py: h5py._hl.files.File, plot_filename: str, save_plot: bool = False -): +def plot_transport(f_h5py: h5py.File, plot_filename: str, save_plot: bool = False): """Plot transport properties. Number of "transport_*" is @@ -118,7 +116,7 @@ def _plot(axs: np.ndarray, transports_temps: dict, property_names: tuple): ax.set_yticklabels([]) -def _show(transport: h5py._hl.group.Group, index: int): +def _show(transport: h5py.Group, index: int): """Show transport properties. ['cell_volume', 'dfermi_tol', 'e_conductivity', 'e_t_conductivity', 'emax', diff --git a/src/phelel/velph/cli/utils.py b/src/phelel/velph/cli/utils.py index e98818d..855bb76 100644 --- a/src/phelel/velph/cli/utils.py +++ b/src/phelel/velph/cli/utils.py @@ -243,7 +243,7 @@ def choose_cell_in_dict( return cell -def get_reclat_from_vaspout(fp_vaspout: h5py._hl.files.File): +def get_reclat_from_vaspout(fp_vaspout: h5py.File): """Return reciprocal space basis vectors. Returns @@ -255,7 +255,7 @@ def get_reclat_from_vaspout(fp_vaspout: h5py._hl.files.File): """ # Basis vectors in direct space in column vectors lattice = np.transpose( - fp_vaspout["input"]["poscar"]["lattice_vectors"] + fp_vaspout["input"]["poscar"]["lattice_vectors"][:] * fp_vaspout["input"]["poscar"]["scale"][()] ) # Basis vectors in reciprocal space in row vectors diff --git a/test/test_api_phelel.py b/test/test_api_phelel.py index ca24f69..6b0bcf9 100644 --- a/test/test_api_phelel.py +++ b/test/test_api_phelel.py @@ -42,11 +42,27 @@ def test_read_phelel_params_hdf5(phelel_CdAs2_111: Phelel): def _compare(filename: pathlib.Path, phe: Phelel): + """Assert results. + + shortest_vectors and shortest_vector_multiplicities are included at later + versions of Phelel. So, these are not included in old reference files. + + """ with h5py.File(filename, "r") as f: dVdu_ref = f["dVdu"][:] dDijdu_ref = f["dDijdu"][:] - dVdu = cmplx2real(phe.dVdu.dVdu) - dDijdu = cmplx2real(phe.dDijdu.dDijdu) - np.testing.assert_allclose(dVdu, dVdu_ref, rtol=1e-5, atol=1e-5) - np.testing.assert_allclose(dDijdu, dDijdu_ref, rtol=1e-5, atol=1e-5) + dVdu = cmplx2real(phe.dVdu.dVdu) + dDijdu = cmplx2real(phe.dDijdu.dDijdu) + np.testing.assert_allclose(dVdu, dVdu_ref, rtol=1e-5, atol=1e-5) + np.testing.assert_allclose(dDijdu, dDijdu_ref, rtol=1e-5, atol=1e-5) + + if "shortest_vectors" in f: + shortest_vectors_ref = f["shortest_vectors"][:] + multiplicities_ref = f["shortest_vector_multiplicities"][:] + + shortest_vectors, multiplicities = phe.primitive.get_smallest_vectors() + np.testing.assert_array_equal( + shortest_vectors.shape, shortest_vectors_ref.shape + ) + np.testing.assert_array_equal(multiplicities, multiplicities_ref) diff --git 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