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✨ PwOutput: Add k-point outputs
Add three new Specs on `_PwMapping` exposing the k-points at which the Kohn-Sham states were computed, parsed from the XML output of `pw.x`: - `number_of_k_points` — direct read of `band_structure.nks`. - `k_points_weights` — weights of each k-point. Per QE convention they sum to 2 for `nspin=1` and to 1 for `nspin=2`. - `k_points_cartesian` — cartesian coordinates in 1/Å. QE reports k-points in units of `2π/alat`; the Spec reads `atomic_structure.@alat` alongside the `ks_energies` list and converts to 1/Å. The `_cartesian` suffix leaves room for a future `k_points_crystal` if a use case needs it.
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‎src/qe_tools/outputs/pw.py‎

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"""Output of the Quantum ESPRESSO pw.x code."""
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import math
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from pathlib import Path
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from typing import TextIO
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@@ -103,6 +104,37 @@ class _PwMapping:
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Only available when ``tot_magnetization`` is set in ``SYSTEM``.
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"""
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number_of_k_points: int = Spec("xml.output.band_structure.nks")
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"""Number of k-points at which the Kohn-Sham states were computed."""
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k_points_weights: list = Spec(
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(
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"xml.output.band_structure.ks_energies",
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[lambda ks: ks["k_point"]["@weight"]],
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)
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)
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"""Weights of the k-points at which the Kohn-Sham states were computed.
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Dimensionless; per QE convention the weights sum to 2 for `nspin=1` and to 1 for `nspin=2`.
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"""
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k_points_cartesian: list = Spec(
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(
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"xml.output",
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lambda output: [
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[
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kp
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* 2
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* math.pi
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/ (output["atomic_structure"]["@alat"] * CONSTANTS.bohr_to_ang)
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for kp in ks["k_point"]["$"]
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]
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for ks in output["band_structure"]["ks_energies"]
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],
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)
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)
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"""Cartesian coordinates of the k-points in 1/Å, shape `[n_kpoints][3]`."""
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number_of_bands: int = Spec(
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Coalesce(
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"xml.output.band_structure.nbnd",

‎tests/outputs/test_pw_output/test_default_xml_211101_.yml‎

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- - 0.0
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- 0.0
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- 0.1714861209572958
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k_points_cartesian:
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- - 0.0
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- 0.0
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- 0.0
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- - 0.81241615259136
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- 0.4690486843912825
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- 0.3316675054314128
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k_points_weights:
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- 1.0
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- 1.0
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number_of_bands: 8
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number_of_k_points: 2
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stress:
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- - 19.802407083925143
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- 3.18983295531761e-15

‎tests/outputs/test_pw_output/test_default_xml_220603_.yml‎

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- - 0.0
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- -1.5988141933326028e-26
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- 3.5990582562436014e-05
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k_points_cartesian:
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- - 0.0
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- 0.0
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- 0.0
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- - 0.0
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- 0.0
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- -0.995002516309094
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- - 0.0
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- -0.9380973687825651
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- 0.33166750544626855
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- - 0.0
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- -0.9380973687825651
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- -0.6633350108628259
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k_points_weights:
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- 0.25
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- 0.25
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- 0.75
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- 0.75
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number_of_bands: 8
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number_of_k_points: 4
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stress:
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- - 7.558511471674453
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- 2.3923747164882088e-15

‎tests/outputs/test_pw_output/test_default_xml_230310_.yml‎

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- - 0.0
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- 9.008856055736822e-25
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- -3.12669022280311e-25
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k_points_cartesian:
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- - 0.0
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- 0.0
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- 0.0
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- - -0.5577989051433998
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- -0.3220453480444437
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- 0.11177179819501858
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- - 1.1155978102867996
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- 0.6440906960888875
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- -0.22354359639003715
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- - -0.5577989051433998
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- 0.3220453480444437
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- 0.2235435963969118
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- - 1.1155978102867996
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- 1.2881813921777754
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- -0.11177179818814392
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- - 0.5577989051433998
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- 0.9661360441333311
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- 6.8746528017552155e-12
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- - 1.1155978102867996
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- -0.6440906960888875
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- -0.44708719279382364
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- - 0.0
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- 0.0
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- 0.33531539459193044
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- - 1.6733967154301994
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- 0.9661360441333311
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- 6.8746528017552155e-12
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- - 1.1155978102867996
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- 0.6440906960888875
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- 0.11177179820189323
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- - 1.6733967154301994
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- -0.9661360441333311
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- -0.335315394598805
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- - 1.1155978102867996
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- -1.2881813921777754
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- -0.22354359640378646
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- - 0.0
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- 0.0
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- -0.6706307891838609
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k_points_weights:
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- 0.03125
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- 0.1875
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- 0.09375
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- 0.1875
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- 0.375
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- 0.1875
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- 0.09375
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- 0.0625
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- 0.1875
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- 0.1875
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- 0.1875
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- 0.1875
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- 0.03125
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number_of_bands: 16
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number_of_k_points: 13
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stress:
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- - -62.88281405555692
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- -2.551866364254089e-14

‎tests/outputs/test_pw_output/test_default_xml_240411_.yml‎

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- - -6.945510284945072e-25
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- -2.665236731143183e-19
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- 5.875314824057878e-06
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k_points_cartesian:
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- - 0.0
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- 0.0
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- 0.0
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- - -5.90640860423821e-20
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- -2.266496846931142e-14
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- 0.49963226034871844
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- - 1.181281720847642e-19
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- 4.532993693862284e-14
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- -0.9992645206974368
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- - -4.4951691091524867e-20
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- 0.471057718822376
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- -0.16654408678790097
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- - -1.0401577713390695e-19
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- 0.4710577188223534
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- 0.33308817356081744
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- - 7.317648099323935e-20
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- 0.47105771882242137
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- -1.1658086074853378
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- - 1.4112394950857237e-20
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- 0.4710577188223985
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- -0.6661763471366193
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- - 8.990338218304972e-20
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- -0.942115437644752
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- 0.33308817357580184
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- - 3.083929614066762e-20
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- -0.9421154376447746
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- 0.8327204339245202
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- - 2.0803155426781388e-19
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- -0.9421154376447066
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- -0.666176347121635
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- - 0.4079479511500927
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- -1.1776442970559284
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- 0.16654408679539323
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- - 0.4079479511500927
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- -1.1776442970559509
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- 0.6661763471441117
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- - 0.4079479511500927
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- -1.1776442970559053
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- -0.33308817355332515
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k_points_weights:
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- 0.03125
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- 0.0625
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- 0.03125
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- 0.1875
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- 0.1875
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- 0.1875
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- 0.1875
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- 0.09375
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- 0.1875
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- 0.09375
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- 0.375
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- 0.1875
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- 0.1875
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number_of_bands: 8
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number_of_k_points: 13
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stress:
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- - 0.00831212176267791
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- 5.84098538270437e-18

‎tests/outputs/test_pw_output/test_default_xml_250521_.yml‎

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- - 0.11819283971808975
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- -0.5120812364569893
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- 0.07225493313766373
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k_points_cartesian:
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- - 0.0
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- 0.0
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- 0.0
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- - -0.7795515303527284
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- 0.0
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- 0.0
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k_points_weights:
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- 1.0
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- 1.0
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number_of_bands: 24
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number_of_k_points: 2
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stress:
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- - 3.345625870189871
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- 0.6180019560502391

‎tests/outputs/test_pw_output/test_success_base_collinear_.yml‎

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base_outputs:
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fermi_energy: 1.8452196496373638
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k_points_cartesian:
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- - 0.0
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- 0.0
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- 0.0
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- - -0.7795515303527284
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- 0.0
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- 0.0
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k_points_weights:
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- 0.5
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- 0.5
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number_of_bands: 24
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number_of_k_points: 2
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structure:
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atomic_species:
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- F

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