diff --git a/src/koopmans/calculators/_calculator.py b/src/koopmans/calculators/_calculator.py index f99d7b851..ba77276c5 100644 --- a/src/koopmans/calculators/_calculator.py +++ b/src/koopmans/calculators/_calculator.py @@ -356,6 +356,7 @@ def fromfile(cls, filenames: Union[str, Path, List[str], List[Path]]): # Read qe output file for filename in [f for f in sanitized_filenames if f.suffix == cls.ext_out]: + calc.directory = filename.parent calc.prefix = filename.stem try: calc.read_results() diff --git a/src/koopmans/processes/ui/_process.py b/src/koopmans/processes/ui/_process.py index f3562dd76..61b3677a5 100644 --- a/src/koopmans/processes/ui/_process.py +++ b/src/koopmans/processes/ui/_process.py @@ -491,17 +491,30 @@ def correct_phase(self) -> NDArray[np.complex128]: return phase -def generate_dos(band_structure: BandStructure, plotting_parameters: PlotSettingsDict) -> DOS: +def generate_dos(band_structure: BandStructure, plotting_parameters: PlotSettingsDict, spin_polarized=False) -> DOS: """ Generate the density of states using the DOS function from ASE """ + if spin_polarized: + nspins = 2 + if band_structure.energies.shape[0] != 2: + raise ValueError( + 'Requested to generate a spin-polarized DOS but the provided band structure only has 1 spin channel') + e_skn = band_structure.energies.copy() + else: + nspins = 1 + if band_structure.energies.shape[0] == 1: + e_skn = band_structure.energies.copy() + else: + e_skn = np.array([band_structure.energies[0, :]]) + dos = DOS(None, width=plotting_parameters.degauss, window=(plotting_parameters.Emin, plotting_parameters.Emax), npts=plotting_parameters.nstep + 1, w_k=np.ones(len(band_structure.path.kpts)), - nspins=1, - e_skn=np.array([band_structure.energies[0, :]])) + nspins=nspins, + e_skn=e_skn) return dos diff --git a/src/koopmans/workflows/_folding.py b/src/koopmans/workflows/_folding.py index 861daa094..55e69f837 100644 --- a/src/koopmans/workflows/_folding.py +++ b/src/koopmans/workflows/_folding.py @@ -55,8 +55,6 @@ def _run(self): # Create the calculator calc_w2k = self.new_calculator('wann2kcp', spin_component=block.spin, wan_mode='wannier2kcp') calc_w2k.prefix = f'convert_{block.name}_to_supercell' - if block.spin: - calc_w2k.prefix += f'_spin{block.spin}' # Checking that gamma_trick is consistent with gamma_only if calc_w2k.parameters.gamma_trick and not self.kpoints.gamma_only: @@ -114,7 +112,7 @@ def _run(self): merge_proc.name = 'merging_wavefunctions_for_' + tidy_label self.run_process(merge_proc) - dest_file = _construct_dest_filename(evc_fname, subset, label) + dest_file = _construct_dest_filename(evc_fname, subset[0], label) merged_files[dest_file] = merge_proc.outputs.merged_file else: diff --git a/src/koopmans/workflows/_unfold_and_interp.py b/src/koopmans/workflows/_unfold_and_interp.py index 6b7967378..907e7c0db 100644 --- a/src/koopmans/workflows/_unfold_and_interp.py +++ b/src/koopmans/workflows/_unfold_and_interp.py @@ -115,7 +115,8 @@ def _run(self) -> None: dft_smooth_ham_file = None process = self.new_ui_process(presets, centers=centers[mask], spreads=spreads[mask].tolist(), - dft_smooth_ham_file=dft_smooth_ham_file) + dft_smooth_ham_file=dft_smooth_ham_file, + dft_ham_file=self._dft_ham_files[(filling, spin)]) # Run the process self.run_process(process) @@ -124,8 +125,8 @@ def _run(self) -> None: if self.parameters.spin_polarized: energies = [[p.outputs.band_structure.energies for p in subset] for subset in [self.processes[-4:-2], self.processes[-2:]]] - reference = np.max([e[0] for e in energies]) energies_np = np.concatenate([np.concatenate(e, axis=2) for e in energies], axis=0) + reference = np.max([np.max(e[0]) for e in energies]) else: energies = [p.outputs.band_structure.energies for p in self.processes[-2:]] reference = np.max(energies[0]) @@ -133,7 +134,7 @@ def _run(self) -> None: merged_bs = BandStructure(self.kpoints.path, energies_np, reference=reference) if process.inputs.parameters.do_dos: - merged_dos = generate_dos(merged_bs, self.plotting) + merged_dos = generate_dos(merged_bs, self.plotting, self.parameters.spin_polarized) # Plot the band structure and DOS if process.inputs.parameters.do_dos: diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0/01-koopmans-dscf/01-initialization/01-wannierize/01-scf/scf.pkl b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0/01-koopmans-dscf/01-initialization/01-wannierize/01-scf/scf.pkl index 2f20bf74b..cd532ca78 100644 Binary files a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0/01-koopmans-dscf/01-initialization/01-wannierize/01-scf/scf.pkl and b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0/01-koopmans-dscf/01-initialization/01-wannierize/01-scf/scf.pkl differ diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0/01-koopmans-dscf/01-initialization/01-wannierize/02-nscf/nscf.pkl b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0/01-koopmans-dscf/01-initialization/01-wannierize/02-nscf/nscf.pkl index 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b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/01-wannierize/06-wannierize-spin-down-block-2/03-wannier90/wannier90.pkl differ diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/01-convert_spin_up_block_1_to_supercell_spinup/convert_spin_up_block_1_to_supercell_spinup.pkl b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/01-convert_spin_up_block_1_to_supercell/convert_spin_up_block_1_to_supercell.pkl similarity index 79% rename from tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/01-convert_spin_up_block_1_to_supercell_spinup/convert_spin_up_block_1_to_supercell_spinup.pkl rename to tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/01-convert_spin_up_block_1_to_supercell/convert_spin_up_block_1_to_supercell.pkl index 7e113d3ba..4c36e42da 100644 Binary files a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/01-convert_spin_up_block_1_to_supercell_spinup/convert_spin_up_block_1_to_supercell_spinup.pkl and b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/01-convert_spin_up_block_1_to_supercell/convert_spin_up_block_1_to_supercell.pkl differ diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/01-convert_spin_up_block_1_to_supercell_spinup/convert_spin_up_block_1_to_supercell_spinup_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/01-convert_spin_up_block_1_to_supercell/convert_spin_up_block_1_to_supercell_metadata.json similarity index 86% rename from tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/01-convert_spin_up_block_1_to_supercell_spinup/convert_spin_up_block_1_to_supercell_spinup_metadata.json rename to tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/01-convert_spin_up_block_1_to_supercell/convert_spin_up_block_1_to_supercell_metadata.json index bba513478..93b341460 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/01-convert_spin_up_block_1_to_supercell_spinup/convert_spin_up_block_1_to_supercell_spinup_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/01-convert_spin_up_block_1_to_supercell/convert_spin_up_block_1_to_supercell_metadata.json @@ -1 +1 @@ -{"input_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcdw4.dat", "TMP/kc.save/wfcdw5.dat", "TMP/kc.save/wfcdw6.dat", "TMP/kc.save/wfcdw7.dat", "TMP/kc.save/wfcdw8.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.save/wfcup4.dat", "TMP/kc.save/wfcup5.dat", "TMP/kc.save/wfcup6.dat", "TMP/kc.save/wfcup7.dat", "TMP/kc.save/wfcup8.dat", "TMP/kc.xml", "wann.chk", "wann.nnkp", "wannier90_hr.dat"], "output_files": ["convert_spin_up_block_1_to_supercell_spinup.wko", "evcw.dat"]} \ No newline at end of file +{"input_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcdw4.dat", "TMP/kc.save/wfcdw5.dat", "TMP/kc.save/wfcdw6.dat", "TMP/kc.save/wfcdw7.dat", "TMP/kc.save/wfcdw8.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.save/wfcup4.dat", "TMP/kc.save/wfcup5.dat", "TMP/kc.save/wfcup6.dat", "TMP/kc.save/wfcup7.dat", "TMP/kc.save/wfcup8.dat", "TMP/kc.xml", "wann.chk", "wann.nnkp", "wannier90_hr.dat"], "output_files": ["convert_spin_up_block_1_to_supercell.wko", "evcw.dat"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/02-convert_spin_up_block_2_to_supercell_spinup/convert_spin_up_block_2_to_supercell_spinup.pkl b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/02-convert_spin_up_block_2_to_supercell/convert_spin_up_block_2_to_supercell.pkl similarity index 79% rename from tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/02-convert_spin_up_block_2_to_supercell_spinup/convert_spin_up_block_2_to_supercell_spinup.pkl rename to tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/02-convert_spin_up_block_2_to_supercell/convert_spin_up_block_2_to_supercell.pkl index a18ba744a..a37f41b37 100644 Binary files a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/02-convert_spin_up_block_2_to_supercell_spinup/convert_spin_up_block_2_to_supercell_spinup.pkl and b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/02-convert_spin_up_block_2_to_supercell/convert_spin_up_block_2_to_supercell.pkl differ diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/02-convert_spin_up_block_2_to_supercell_spinup/convert_spin_up_block_2_to_supercell_spinup_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/02-convert_spin_up_block_2_to_supercell/convert_spin_up_block_2_to_supercell_metadata.json similarity index 86% rename from tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/02-convert_spin_up_block_2_to_supercell_spinup/convert_spin_up_block_2_to_supercell_spinup_metadata.json rename to tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/02-convert_spin_up_block_2_to_supercell/convert_spin_up_block_2_to_supercell_metadata.json index 4d48d9ccb..36e53b777 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/02-convert_spin_up_block_2_to_supercell_spinup/convert_spin_up_block_2_to_supercell_spinup_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/02-convert_spin_up_block_2_to_supercell/convert_spin_up_block_2_to_supercell_metadata.json @@ -1 +1 @@ -{"input_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcdw4.dat", "TMP/kc.save/wfcdw5.dat", "TMP/kc.save/wfcdw6.dat", "TMP/kc.save/wfcdw7.dat", "TMP/kc.save/wfcdw8.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.save/wfcup4.dat", "TMP/kc.save/wfcup5.dat", "TMP/kc.save/wfcup6.dat", "TMP/kc.save/wfcup7.dat", "TMP/kc.save/wfcup8.dat", "TMP/kc.xml", "wann.chk", "wann.nnkp", "wannier90_hr.dat"], "output_files": ["convert_spin_up_block_2_to_supercell_spinup.wko", "evcw.dat"]} \ No newline at end of file +{"input_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcdw4.dat", "TMP/kc.save/wfcdw5.dat", "TMP/kc.save/wfcdw6.dat", "TMP/kc.save/wfcdw7.dat", "TMP/kc.save/wfcdw8.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.save/wfcup4.dat", "TMP/kc.save/wfcup5.dat", "TMP/kc.save/wfcup6.dat", "TMP/kc.save/wfcup7.dat", "TMP/kc.save/wfcup8.dat", "TMP/kc.xml", "wann.chk", "wann.nnkp", "wannier90_hr.dat"], "output_files": ["convert_spin_up_block_2_to_supercell.wko", "evcw.dat"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/03-convert_spin_down_block_1_to_supercell_spindown/convert_spin_down_block_1_to_supercell_spindown.pkl b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/03-convert_spin_down_block_1_to_supercell/convert_spin_down_block_1_to_supercell.pkl similarity index 79% rename from tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/03-convert_spin_down_block_1_to_supercell_spindown/convert_spin_down_block_1_to_supercell_spindown.pkl rename to tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/03-convert_spin_down_block_1_to_supercell/convert_spin_down_block_1_to_supercell.pkl index 92088bdae..1a9a95fc7 100644 Binary files a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/03-convert_spin_down_block_1_to_supercell_spindown/convert_spin_down_block_1_to_supercell_spindown.pkl and b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/03-convert_spin_down_block_1_to_supercell/convert_spin_down_block_1_to_supercell.pkl differ diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/03-convert_spin_down_block_1_to_supercell_spindown/convert_spin_down_block_1_to_supercell_spindown_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/03-convert_spin_down_block_1_to_supercell/convert_spin_down_block_1_to_supercell_metadata.json similarity index 95% rename from tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/03-convert_spin_down_block_1_to_supercell_spindown/convert_spin_down_block_1_to_supercell_spindown_metadata.json rename to tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/03-convert_spin_down_block_1_to_supercell/convert_spin_down_block_1_to_supercell_metadata.json index 8a12dc4c9..1e18b3ce8 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/03-convert_spin_down_block_1_to_supercell_spindown/convert_spin_down_block_1_to_supercell_spindown_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/03-convert_spin_down_block_1_to_supercell/convert_spin_down_block_1_to_supercell_metadata.json @@ -1 +1 @@ -{"input_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcdw4.dat", "TMP/kc.save/wfcdw5.dat", "TMP/kc.save/wfcdw6.dat", "TMP/kc.save/wfcdw7.dat", "TMP/kc.save/wfcdw8.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.save/wfcup4.dat", "TMP/kc.save/wfcup5.dat", "TMP/kc.save/wfcup6.dat", "TMP/kc.save/wfcup7.dat", "TMP/kc.save/wfcup8.dat", "TMP/kc.xml", "wann.chk", "wann.nnkp", "wannier90_hr.dat"], "output_files": ["convert_spin_down_block_1_to_supercell_spindown.wko", "evcw.dat"]} \ No newline at end of file +{"input_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcdw4.dat", "TMP/kc.save/wfcdw5.dat", "TMP/kc.save/wfcdw6.dat", "TMP/kc.save/wfcdw7.dat", "TMP/kc.save/wfcdw8.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.save/wfcup4.dat", "TMP/kc.save/wfcup5.dat", "TMP/kc.save/wfcup6.dat", "TMP/kc.save/wfcup7.dat", "TMP/kc.save/wfcup8.dat", "TMP/kc.xml", "wann.chk", "wann.nnkp", "wannier90_hr.dat"], "output_files": ["convert_spin_down_block_1_to_supercell.wko", "evcw.dat"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/04-convert_spin_down_block_2_to_supercell_spindown/convert_spin_down_block_2_to_supercell_spindown.pkl b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/04-convert_spin_down_block_2_to_supercell/convert_spin_down_block_2_to_supercell.pkl similarity index 79% rename from tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/04-convert_spin_down_block_2_to_supercell_spindown/convert_spin_down_block_2_to_supercell_spindown.pkl rename to tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/04-convert_spin_down_block_2_to_supercell/convert_spin_down_block_2_to_supercell.pkl index 380891242..da96bb407 100644 Binary files a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/04-convert_spin_down_block_2_to_supercell_spindown/convert_spin_down_block_2_to_supercell_spindown.pkl and b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/04-convert_spin_down_block_2_to_supercell/convert_spin_down_block_2_to_supercell.pkl differ diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/04-convert_spin_down_block_2_to_supercell_spindown/convert_spin_down_block_2_to_supercell_spindown_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/04-convert_spin_down_block_2_to_supercell/convert_spin_down_block_2_to_supercell_metadata.json similarity index 95% rename from tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/04-convert_spin_down_block_2_to_supercell_spindown/convert_spin_down_block_2_to_supercell_spindown_metadata.json rename to tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/04-convert_spin_down_block_2_to_supercell/convert_spin_down_block_2_to_supercell_metadata.json index 1c101294a..dc2e673e4 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/04-convert_spin_down_block_2_to_supercell_spindown/convert_spin_down_block_2_to_supercell_spindown_metadata.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/02-fold-to-supercell/04-convert_spin_down_block_2_to_supercell/convert_spin_down_block_2_to_supercell_metadata.json @@ -1 +1 @@ -{"input_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcdw4.dat", "TMP/kc.save/wfcdw5.dat", "TMP/kc.save/wfcdw6.dat", "TMP/kc.save/wfcdw7.dat", "TMP/kc.save/wfcdw8.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.save/wfcup4.dat", "TMP/kc.save/wfcup5.dat", "TMP/kc.save/wfcup6.dat", "TMP/kc.save/wfcup7.dat", "TMP/kc.save/wfcup8.dat", "TMP/kc.xml", "wann.chk", "wann.nnkp", "wannier90_hr.dat"], "output_files": ["convert_spin_down_block_2_to_supercell_spindown.wko", "evcw.dat"]} \ No newline at end of file +{"input_files": ["TMP/kc.save/Si.upf", "TMP/kc.save/charge-density.dat", "TMP/kc.save/data-file-schema.xml", "TMP/kc.save/wfcdw1.dat", "TMP/kc.save/wfcdw2.dat", "TMP/kc.save/wfcdw3.dat", "TMP/kc.save/wfcdw4.dat", "TMP/kc.save/wfcdw5.dat", "TMP/kc.save/wfcdw6.dat", "TMP/kc.save/wfcdw7.dat", "TMP/kc.save/wfcdw8.dat", "TMP/kc.save/wfcup1.dat", "TMP/kc.save/wfcup2.dat", "TMP/kc.save/wfcup3.dat", "TMP/kc.save/wfcup4.dat", "TMP/kc.save/wfcup5.dat", "TMP/kc.save/wfcup6.dat", "TMP/kc.save/wfcup7.dat", "TMP/kc.save/wfcup8.dat", "TMP/kc.xml", "wann.chk", "wann.nnkp", "wannier90_hr.dat"], "output_files": ["convert_spin_down_block_2_to_supercell.wko", "evcw.dat"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/03-dft_dummy/dft_dummy.pkl b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/03-dft_dummy/dft_dummy.pkl index b9d3bbeb5..12b816c8e 100644 Binary files a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/03-dft_dummy/dft_dummy.pkl and b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/03-dft_dummy/dft_dummy.pkl differ diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/01-initialization/04-dft_init/dft_init.pkl 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a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/02-orbital-32-spin-1/01-dft_n-1/dft_n-1.pkl b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/02-orbital-32-spin-1/01-dft_n-1/dft_n-1.pkl index 8f22ac748..b72d15697 100644 Binary files a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/02-orbital-32-spin-1/01-dft_n-1/dft_n-1.pkl and b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/02-orbital-32-spin-1/01-dft_n-1/dft_n-1.pkl differ diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/03-orbital-33-spin-1/01-dft_n+1_dummy/dft_n+1_dummy.pkl b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/03-orbital-33-spin-1/01-dft_n+1_dummy/dft_n+1_dummy.pkl index 15788b164..ca9a73206 100644 Binary files a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/03-orbital-33-spin-1/01-dft_n+1_dummy/dft_n+1_dummy.pkl and b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/03-orbital-33-spin-1/01-dft_n+1_dummy/dft_n+1_dummy.pkl differ diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/03-orbital-33-spin-1/02-pz_print/pz_print.pkl b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/03-orbital-33-spin-1/02-pz_print/pz_print.pkl index c566deaca..54a3dbbc2 100644 Binary files a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/03-orbital-33-spin-1/02-pz_print/pz_print.pkl and b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/03-orbital-33-spin-1/02-pz_print/pz_print.pkl differ diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/03-orbital-33-spin-1/03-dft_n+1/dft_n+1.pkl b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/03-orbital-33-spin-1/03-dft_n+1/dft_n+1.pkl index 93e74ab3b..da2d5da2f 100644 Binary files a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/03-orbital-33-spin-1/03-dft_n+1/dft_n+1.pkl and b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/03-orbital-33-spin-1/03-dft_n+1/dft_n+1.pkl differ diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/04-orbital-32-spin-2/01-dft_n-1/dft_n-1.pkl b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/04-orbital-32-spin-2/01-dft_n-1/dft_n-1.pkl index 070ff9f2a..b11d329cd 100644 Binary files a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/04-orbital-32-spin-2/01-dft_n-1/dft_n-1.pkl and b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/04-orbital-32-spin-2/01-dft_n-1/dft_n-1.pkl differ diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/05-orbital-33-spin-2/01-dft_n+1_dummy/dft_n+1_dummy.pkl b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/05-orbital-33-spin-2/01-dft_n+1_dummy/dft_n+1_dummy.pkl deleted file mode 100644 index e22f9740c..000000000 Binary files a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/05-orbital-33-spin-2/01-dft_n+1_dummy/dft_n+1_dummy.pkl and /dev/null differ diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/05-orbital-33-spin-2/01-dft_n+1_dummy/dft_n+1_dummy_metadata.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/05-orbital-33-spin-2/01-dft_n+1_dummy/dft_n+1_dummy_metadata.json deleted file mode 100644 index 7b2351abc..000000000 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/05-orbital-33-spin-2/01-dft_n+1_dummy/dft_n+1_dummy_metadata.json +++ /dev/null @@ -1 +0,0 @@ -{"input_files": ["pseudopotentials/Si.upf"], "output_files": ["TMP-CP/kc.cel", "TMP-CP/kc.con", "TMP-CP/kc.eig", "TMP-CP/kc.evp", "TMP-CP/kc.for", "TMP-CP/kc.ham", "TMP-CP/kc.nos", "TMP-CP/kc.ovp", "TMP-CP/kc.pol", "TMP-CP/kc.pos", "TMP-CP/kc.sha", "TMP-CP/kc.spr", "TMP-CP/kc.str", "TMP-CP/kc.the", "TMP-CP/kc.vel", "TMP-CP/kc.wfc", "TMP-CP/kc_65.save/K00001/eigenval1.xml", "TMP-CP/kc_65.save/K00001/eigenval2.xml", "TMP-CP/kc_65.save/K00001/evc01.dat", "TMP-CP/kc_65.save/K00001/evc02.dat", "TMP-CP/kc_65.save/K00001/evc1.dat", "TMP-CP/kc_65.save/K00001/evc2.dat", "TMP-CP/kc_65.save/K00001/evcm1.dat", "TMP-CP/kc_65.save/K00001/evcm2.dat", "TMP-CP/kc_65.save/K00001/gkvectors.dat", "TMP-CP/kc_65.save/K00001/hamiltonian1.xml", "TMP-CP/kc_65.save/K00001/hamiltonian2.xml", "TMP-CP/kc_65.save/K00001/lambda01.dat", "TMP-CP/kc_65.save/K00001/lambda02.dat", "TMP-CP/kc_65.save/K00001/lambdam1.dat", "TMP-CP/kc_65.save/K00001/lambdam2.dat", "TMP-CP/kc_65.save/Si.upf", "TMP-CP/kc_65.save/charge-density.dat", "TMP-CP/kc_65.save/data-file.xml", "TMP-CP/kc_65.save/gvectors.dat", "TMP-CP/kc_65.save/print_counter.xml", "TMP-CP/kc_65.save/spin-polarization.dat", "dft_n+1_dummy.cpo", "dft_n+1_dummy.ham.pkl"]} \ No newline at end of file diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/05-orbital-33-spin-2/01-koopmans-cp-with-spin-swap/01-dft_n+1_dummy/dft_n+1_dummy.pkl b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/05-orbital-33-spin-2/01-koopmans-cp-with-spin-swap/01-dft_n+1_dummy/dft_n+1_dummy.pkl index 24ac9d6d7..55c7b7fd3 100644 Binary files a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/05-orbital-33-spin-2/01-koopmans-cp-with-spin-swap/01-dft_n+1_dummy/dft_n+1_dummy.pkl and b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/05-orbital-33-spin-2/01-koopmans-cp-with-spin-swap/01-dft_n+1_dummy/dft_n+1_dummy.pkl differ diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/05-orbital-33-spin-2/02-pz_print/pz_print.pkl b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/05-orbital-33-spin-2/02-pz_print/pz_print.pkl index 67357aa85..77037a8ac 100644 Binary files a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/05-orbital-33-spin-2/02-pz_print/pz_print.pkl and b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/05-orbital-33-spin-2/02-pz_print/pz_print.pkl differ diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/05-orbital-33-spin-2/03-koopmans-cp-with-spin-swap/01-dft_n+1/dft_n+1.pkl b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/05-orbital-33-spin-2/03-koopmans-cp-with-spin-swap/01-dft_n+1/dft_n+1.pkl index 328ccd79a..da673dbbd 100644 Binary files a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/05-orbital-33-spin-2/03-koopmans-cp-with-spin-swap/01-dft_n+1/dft_n+1.pkl and b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/02-calculate-screening-via-dscf/01-iteration-1/05-orbital-33-spin-2/03-koopmans-cp-with-spin-swap/01-dft_n+1/dft_n+1.pkl differ diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/03-ki_final/ki_final.pkl b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/03-ki_final/ki_final.pkl index b48202085..a99add1ee 100644 Binary files a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/03-ki_final/ki_final.pkl and b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/03-ki_final/ki_final.pkl differ diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/04-unfold-and-interpolate/01-wannierize/01-scf/scf.pkl b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/04-unfold-and-interpolate/01-wannierize/01-scf/scf.pkl index fd027f962..87f0e3d91 100644 Binary files a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/04-unfold-and-interpolate/01-wannierize/01-scf/scf.pkl and b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/04-unfold-and-interpolate/01-wannierize/01-scf/scf.pkl differ diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/04-unfold-and-interpolate/01-wannierize/02-nscf/nscf.pkl b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/04-unfold-and-interpolate/01-wannierize/02-nscf/nscf.pkl index db6549930..332405b7a 100644 Binary files a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/04-unfold-and-interpolate/01-wannierize/02-nscf/nscf.pkl and b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/04-unfold-and-interpolate/01-wannierize/02-nscf/nscf.pkl differ diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/04-unfold-and-interpolate/01-wannierize/03-wannierize-spin-up-block-1/01-wannier90_preproc/wannier90_preproc.pkl b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0/01-koopmans-dscf/04-unfold-and-interpolate/01-wannierize/03-wannierize-spin-up-block-1/01-wannier90_preproc/wannier90_preproc.pkl index 0a9379352..107de7473 100644 Binary files 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