From 729fc02d457f618c2e3ed7de58ccf8d697de114d Mon Sep 17 00:00:00 2001 From: bastonero Date: Wed, 2 Oct 2024 08:50:38 +0000 Subject: [PATCH] Change nearest-neighbour analysis and parser The self-consistent workflow now checks the maximum number of neighbours and defines the hp inputs so to print all the possible intersites couples. The parser is then instructed to only keep the interactions that were defined in the initial HubbardStructureData. This is useful in case the actual first neighbours are different then the activated intersite interactions, thus a screening of the HUBBARD.dat file cannot be avoided. This methodology allows for having a more consistent definition and parsing of the nearest neighbours using Voronoi tessellation. --- pyproject.toml | 2 +- src/aiida_quantumespresso_hp/parsers/hp.py | 33 +- .../workflows/hubbard.py | 13 +- tests/fixtures/structures/MnCoS.cif | 28 + .../hp/voronoi_hubbard_structure/HUBBARD.dat | 24 + .../aiida.Hubbard_parameters.dat | 5073 +++++++++++++++++ .../voronoi_hubbard_structure/aiida.chi.dat | 5 + .../hp/voronoi_hubbard_structure/aiida.in | 9 + .../hp/voronoi_hubbard_structure/aiida.out | 323 ++ tests/parsers/test_hp.py | 82 + ...st_hp_voronoi_hubbard_structure_False_.yml | 179 + ...est_hp_voronoi_hubbard_structure_True_.yml | 259 + .../protocols/test_hubbard/test_default.yml | 2 - tests/workflows/test_hubbard.py | 5 +- 14 files changed, 6022 insertions(+), 15 deletions(-) create mode 100644 tests/fixtures/structures/MnCoS.cif create mode 100644 tests/parsers/fixtures/hp/voronoi_hubbard_structure/HUBBARD.dat create mode 100644 tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.Hubbard_parameters.dat create mode 100644 tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.chi.dat create mode 100644 tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.in create mode 100644 tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.out create mode 100644 tests/parsers/test_hp/test_hp_voronoi_hubbard_structure_False_.yml create mode 100644 tests/parsers/test_hp/test_hp_voronoi_hubbard_structure_True_.yml diff --git a/pyproject.toml b/pyproject.toml index 47ad3fc..f54350f 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -27,7 +27,7 @@ keywords = ['aiida', 'workflows'] requires-python = '>=3.8' dependencies = [ 'aiida-core~=2.2', - 'aiida-quantumespresso~=4.3', + 'aiida-quantumespresso@git+https://github.com/bastonero/aiida-quantumespresso.git@feat/voronoi', ] [project.urls] diff --git a/src/aiida_quantumespresso_hp/parsers/hp.py b/src/aiida_quantumespresso_hp/parsers/hp.py index 74bb691..3028d2a 100644 --- a/src/aiida_quantumespresso_hp/parsers/hp.py +++ b/src/aiida_quantumespresso_hp/parsers/hp.py @@ -5,7 +5,7 @@ from aiida import orm from aiida.common import exceptions from aiida.parsers import Parser -import numpy +import numpy as np from aiida_quantumespresso_hp.calculations.hp import HpCalculation @@ -114,8 +114,8 @@ def parse_stdout(self): parsed_data, logs = parse_raw_output(stdout) except Exception: # pylint: disable=broad-except return self.exit_codes.ERROR_OUTPUT_STDOUT_PARSE - else: - self.out('parameters', orm.Dict(parsed_data)) + + self.out('parameters', orm.Dict(parsed_data)) # If the stdout was incomplete, most likely the job was interrupted before it could cleanly finish, so the # output files are most likely corrupt and cannot be restarted from @@ -202,17 +202,38 @@ def parse_hubbard_dat(self, folder_path): :return: optional exit code in case of an error """ + from aiida_quantumespresso.common.hubbard import Hubbard from aiida_quantumespresso.utils.hubbard import HubbardUtils filename = HpCalculation.filename_output_hubbard_dat filepath = os.path.join(folder_path, filename) hubbard_structure = self.node.inputs.hubbard_structure.clone() + + intersites = None + if 'settings' in self.node.inputs: + if 'radial_analysis' in self.node.inputs.settings.get_dict(): + kwargs = self.node.inputs.settings.dict.radial_analysis + intersites = HubbardUtils(hubbard_structure).get_intersites_list(**kwargs) + hubbard_structure.clear_hubbard_parameters() hubbard_utils = HubbardUtils(hubbard_structure) hubbard_utils.parse_hubbard_dat(filepath=filepath) - self.out('hubbard_structure', hubbard_utils.hubbard_structure) + if intersites is None: + self.out('hubbard_structure', hubbard_utils.hubbard_structure) + else: + hubbard_list = np.array(hubbard_utils.hubbard_structure.hubbard.to_list(), dtype='object') + parsed_intersites = hubbard_list[:, [0, 2, 5]].tolist() + selected_indices = [] + + for i, intersite in enumerate(parsed_intersites): + if intersite in intersites: + selected_indices.append(i) + + hubbard = Hubbard.from_list(hubbard_list[selected_indices]) + hubbard_structure.hubbard = hubbard + self.out('hubbard_structure', hubbard_structure) def get_hubbard_structure(self): """Set in output an ``HubbardStructureData`` with standard Hubbard U formulation.""" @@ -264,7 +285,7 @@ def parse_chi_content(self, handle): for matrix_name in ('chi0', 'chi'): matrix_block = blocks[matrix_name] matrix_data = data[matrix_block[0]:matrix_block[1]] - matrix = numpy.array(self.parse_hubbard_matrix(matrix_data)) + matrix = np.array(self.parse_hubbard_matrix(matrix_data)) result[matrix_name] = matrix return result @@ -377,4 +398,4 @@ def parse_hubbard_matrix(data): if row: matrix.append(row) - return numpy.array(matrix) + return np.array(matrix) diff --git a/src/aiida_quantumespresso_hp/workflows/hubbard.py b/src/aiida_quantumespresso_hp/workflows/hubbard.py index 10b3d2f..aaf2bd2 100644 --- a/src/aiida_quantumespresso_hp/workflows/hubbard.py +++ b/src/aiida_quantumespresso_hp/workflows/hubbard.py @@ -594,17 +594,20 @@ def run_hp(self): inputs = AttributeDict(self.exposed_inputs(HpWorkChain, namespace='hubbard')) if 'radial_analysis' in self.inputs: - from qe_tools import CONSTANTS - kwargs = self.inputs.radial_analysis.get_dict() hubbard_utils = HubbardUtils(self.ctx.current_hubbard_structure) - radius = hubbard_utils.get_intersites_radius(**kwargs) # in Angstrom + num_neigh = hubbard_utils.get_max_number_of_neighbours(**kwargs) parameters = inputs.hp.parameters.get_dict() - parameters['INPUTHP'].pop('num_neigh', None) - parameters['INPUTHP']['rmax'] = radius / CONSTANTS.bohr_to_ang + parameters['INPUTHP']['num_neigh'] = num_neigh + + settings = {'radial_analysis': self.inputs.radial_analysis.get_dict()} + if 'settings' in inputs.hp: + settings = inputs.hp.settings.get_dict() + settings['radial_analysis'] = self.inputs.radial_analysis.get_dict() inputs.hp.parameters = orm.Dict(parameters) + inputs.hp.settings = orm.Dict(settings) inputs.clean_workdir = self.inputs.clean_workdir inputs.hp.parent_scf = workchain.outputs.remote_folder diff --git a/tests/fixtures/structures/MnCoS.cif b/tests/fixtures/structures/MnCoS.cif new file mode 100644 index 0000000..2d2b5c4 --- /dev/null +++ b/tests/fixtures/structures/MnCoS.cif @@ -0,0 +1,28 @@ +data_image0 +_chemical_formula_structural MnCoS +_chemical_formula_sum "Mn1 Co1 S1" +_cell_length_a 4.02254 +_cell_length_b 4.02254 +_cell_length_c 4.02254 +_cell_angle_alpha 60 +_cell_angle_beta 60 +_cell_angle_gamma 60 + +_space_group_name_H-M_alt "P 1" +_space_group_IT_number 1 + +loop_ + _space_group_symop_operation_xyz + 'x, y, z' + +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mn Mn1 1.0 0.00000 0.00000 0.00000 1.0000 + Co Co1 1.0 0.75000 0.75000 0.75000 1.0000 + S S1 1.0 0.50000 0.50000 0.50000 1.0000 diff --git a/tests/parsers/fixtures/hp/voronoi_hubbard_structure/HUBBARD.dat b/tests/parsers/fixtures/hp/voronoi_hubbard_structure/HUBBARD.dat new file mode 100644 index 0000000..7b250a8 --- /dev/null +++ b/tests/parsers/fixtures/hp/voronoi_hubbard_structure/HUBBARD.dat @@ -0,0 +1,24 @@ +# Copy this data in the pw.x input file for DFT+Hubbard calculations +HUBBARD {ortho-atomic} +V Mn-3d Mn-3d 1 1 5.3443 +V Mn-3d Co-3d 1 14 0.4967 +V Mn-3d Co-3d 1 8 0.4967 +V Mn-3d Co-3d 1 5 0.4967 +V Mn-3d Co-3d 1 32 0.4967 +V Mn-3d S-3p 1 42 0.0256 +V Mn-3d S-3p 1 36 0.0256 +V Mn-3d S-3p 1 18 0.0256 +V Mn-3d S-3p 1 33 0.0256 +V Mn-3d S-3p 1 15 0.0256 +V Mn-3d S-3p 1 9 0.0256 +V Co-3d Co-3d 2 2 6.6772 +V Co-3d Mn-3d 2 79 0.4967 +V Co-3d S-3p 2 45 0.1165 +V Co-3d S-3p 2 69 0.1165 +V Co-3d S-3p 2 51 0.1165 +V Co-3d Mn-3d 2 76 0.4967 +V Co-3d Mn-3d 2 70 0.4967 +V Co-3d Mn-3d 2 52 0.4967 +V Co-3d S-3p 2 3 0.1165 +V Co-3d Co-3d 2 17 0.0948 +V Co-3d Co-3d 2 44 0.0948 diff --git a/tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.Hubbard_parameters.dat b/tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.Hubbard_parameters.dat new file mode 100644 index 0000000..d60b755 --- /dev/null +++ b/tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.Hubbard_parameters.dat @@ -0,0 +1,5073 @@ + + =-------------------------------------------------------------------------------= + + Hubbard U parameters: + + site n. type label spin new_type new_label manifold Hubbard U (eV) + 1 2 Mn 1 2 Mn 3d 5.3443 + 2 1 Co 1 1 Co 3d 6.6772 + 3 3 S 0 3 S 3p 3.1641 + + =-------------------------------------------------------------------------------= + + + Hubbard V parameters: + (adapted for a supercell 3x3x3) + + Atom 1 Atom 2 Distance (Bohr) Hubbard V (eV) + + 1 Mn 1 Mn 0.000000 5.3443 + 1 Mn 14 Co 4.451418 0.4967 + 1 Mn 8 Co 4.451418 0.4967 + 1 Mn 5 Co 4.451418 0.4967 + 1 Mn 32 Co 4.451418 0.4967 + 1 Mn 42 S 5.140055 0.0256 + 1 Mn 36 S 5.140055 0.0256 + 1 Mn 18 S 5.140055 0.0256 + 1 Mn 33 S 5.140055 0.0256 + 1 Mn 15 S 5.140055 0.0256 + 1 Mn 9 S 5.140055 0.0256 + 1 Mn 43 Mn 7.269136 -0.0439 + 1 Mn 25 Mn 7.269136 -0.0439 + 1 Mn 16 Mn 7.269136 -0.0439 + 1 Mn 67 Mn 7.269136 -0.0439 + 1 Mn 64 Mn 7.269136 -0.0439 + 1 Mn 49 Mn 7.269136 -0.0439 + 1 Mn 46 Mn 7.269136 -0.0439 + 1 Mn 40 Mn 7.269136 -0.0439 + 1 Mn 34 Mn 7.269136 -0.0439 + 1 Mn 58 Mn 7.269136 -0.0439 + 1 Mn 37 Mn 7.269136 -0.0439 + 1 Mn 19 Mn 7.269136 -0.0439 + 1 Mn 41 Co 8.523817 -0.0257 + 1 Mn 35 Co 8.523817 -0.0257 + 1 Mn 17 Co 8.523817 -0.0257 + 1 Mn 57 S 8.902837 -0.0431 + 1 Mn 24 S 8.902837 -0.0407 + 1 Mn 12 S 8.902837 -0.0407 + 1 Mn 6 S 8.902837 -0.0407 + 1 Mn 3 S 8.902837 -0.0407 + 1 Mn 55 Mn 10.280110 -0.1085 + 1 Mn 22 Mn 10.280110 -0.1085 + 1 Mn 10 Mn 10.280110 -0.1085 + 1 Mn 73 Mn 10.280110 -0.1085 + 1 Mn 61 Mn 10.280110 -0.1085 + 1 Mn 28 Mn 10.280110 -0.1085 + 1 Mn 56 Co 11.202490 -0.0784 + 1 Mn 23 Co 11.202490 -0.0784 + 1 Mn 11 Co 11.202490 -0.0784 + 1 Mn 66 S 11.493513 -0.0641 + 1 Mn 60 S 11.493513 -0.0641 + 1 Mn 48 S 11.493513 -0.0641 + 1 Mn 39 S 11.493513 -0.0641 + 1 Mn 27 S 11.493513 -0.0641 + 1 Mn 21 S 11.493513 -0.0641 + 1 Mn 76 Mn 12.590512 -0.1215 + 1 Mn 70 Mn 12.590512 -0.1215 + 1 Mn 52 Mn 12.590512 -0.1215 + 1 Mn 31 Mn 12.590512 -0.1215 + 1 Mn 13 Mn 12.590512 -0.1215 + 1 Mn 7 Mn 12.590512 -0.1215 + 1 Mn 2 Co 13.354255 -0.1035 + 1 Mn 45 S 15.420165 -0.0443 + + 2 Co 2 Co 0.000000 6.6772 + 2 Co 79 Mn 4.451418 0.4967 + 2 Co 45 S 4.451418 0.1165 + 2 Co 69 S 4.451418 0.1165 + 2 Co 51 S 4.451418 0.1165 + 2 Co 76 Mn 4.451418 0.4967 + 2 Co 70 Mn 4.451418 0.4967 + 2 Co 52 Mn 4.451418 0.4967 + 2 Co 3 S 4.451418 0.1165 + 2 Co 17 Co 7.269136 0.0948 + 2 Co 44 Co 7.269136 0.0948 + 2 Co 65 Co 7.269136 0.0948 + 2 Co 47 Co 7.269136 0.0948 + 2 Co 41 Co 7.269136 0.0948 + 2 Co 26 Co 7.269136 0.0948 + 2 Co 68 Co 7.269136 0.0948 + 2 Co 50 Co 7.269136 0.0948 + 2 Co 35 Co 7.269136 0.0948 + 2 Co 59 Co 7.269136 0.0948 + 2 Co 38 Co 7.269136 0.0948 + 2 Co 20 Co 7.269136 0.0948 + 2 Co 54 S 8.523817 -0.0531 + 2 Co 39 S 8.523817 -0.0531 + 2 Co 21 S 8.523817 -0.0531 + 2 Co 78 S 8.523817 -0.0531 + 2 Co 66 S 8.523817 -0.0531 + 2 Co 60 S 8.523817 -0.0531 + 2 Co 49 Mn 8.523817 -0.0257 + 2 Co 75 S 8.523817 -0.0531 + 2 Co 72 S 8.523817 -0.0531 + 2 Co 63 S 8.523817 -0.0531 + 2 Co 48 S 8.523817 -0.0531 + 2 Co 30 S 8.523817 -0.0531 + 2 Co 27 S 8.523817 -0.0531 + 2 Co 67 Mn 8.523817 -0.0257 + 2 Co 43 Mn 8.523817 -0.0257 + 2 Co 56 Co 10.280110 -0.0591 + 2 Co 23 Co 10.280110 -0.0591 + 2 Co 11 Co 10.280110 -0.0591 + 2 Co 74 Co 10.280110 -0.0591 + 2 Co 62 Co 10.280110 -0.0591 + 2 Co 29 Co 10.280110 -0.0591 + 2 Co 61 Mn 11.202490 -0.0784 + 2 Co 28 Mn 11.202490 -0.0784 + 2 Co 36 S 11.202490 -0.0722 + 2 Co 18 S 11.202490 -0.0722 + 2 Co 73 Mn 11.202490 -0.0784 + 2 Co 42 S 11.202490 -0.0722 + 2 Co 77 Co 12.590512 -0.0565 + 2 Co 14 Co 12.590512 -0.0565 + 2 Co 71 Co 12.590512 -0.0565 + 2 Co 53 Co 12.590512 -0.0565 + 2 Co 32 Co 12.590512 -0.0565 + 2 Co 8 Co 12.590512 -0.0565 + 2 Co 81 S 13.354255 -0.0478 + 2 Co 12 S 13.354255 -0.0525 + 2 Co 57 S 13.354255 -0.0478 + 2 Co 24 S 13.354255 -0.0478 + 2 Co 1 Mn 13.354255 -0.1035 + + 3 S 3 S 0.000000 3.1641 + 3 S 41 Co 4.451418 0.1165 + 3 S 35 Co 4.451418 0.1165 + 3 S 17 Co 4.451418 0.1165 + 3 S 2 Co 4.451418 0.1165 + 3 S 76 Mn 5.140055 0.0256 + 3 S 70 Mn 5.140055 0.0256 + 3 S 67 Mn 5.140055 0.0256 + 3 S 52 Mn 5.140055 0.0256 + 3 S 49 Mn 5.140055 0.0256 + 3 S 43 Mn 5.140055 0.0256 + 3 S 66 S 7.269136 -0.0568 + 3 S 60 S 7.269136 -0.0568 + 3 S 48 S 7.269136 -0.0568 + 3 S 42 S 7.269136 -0.0568 + 3 S 39 S 7.269136 -0.0568 + 3 S 21 S 7.269136 -0.0568 + 3 S 18 S 7.269136 -0.0568 + 3 S 69 S 7.269136 -0.0568 + 3 S 51 S 7.269136 -0.0568 + 3 S 45 S 7.269136 -0.0568 + 3 S 36 S 7.269136 -0.0568 + 3 S 27 S 7.269136 -0.0568 + 3 S 65 Co 8.523817 -0.0531 + 3 S 59 Co 8.523817 -0.0531 + 3 S 56 Co 8.523817 -0.0531 + 3 S 38 Co 8.523817 -0.0531 + 3 S 26 Co 8.523817 -0.0531 + 3 S 14 Co 8.523817 -0.0531 + 3 S 32 Co 8.523817 -0.0531 + 3 S 20 Co 8.523817 -0.0531 + 3 S 11 Co 8.523817 -0.0531 + 3 S 47 Co 8.523817 -0.0531 + 3 S 23 Co 8.523817 -0.0531 + 3 S 8 Co 8.523817 -0.0531 + 3 S 79 Mn 8.902837 -0.0431 + 3 S 73 Mn 8.902837 -0.0431 + 3 S 61 Mn 8.902837 -0.0407 + 3 S 28 Mn 8.902837 -0.0407 + 3 S 1 Mn 8.902837 -0.0407 + 3 S 75 S 10.280110 -0.0117 + 3 S 63 S 10.280110 -0.0117 + 3 S 30 S 10.280110 -0.0117 + 3 S 57 S 10.280110 -0.0117 + 3 S 24 S 10.280110 -0.0117 + 3 S 12 S 10.280110 -0.0117 + 3 S 50 Co 11.202490 -0.0722 + 3 S 68 Co 11.202490 -0.0722 + 3 S 44 Co 11.202490 -0.0722 + 3 S 64 Mn 11.493513 -0.0641 + 3 S 58 Mn 11.493513 -0.0641 + 3 S 46 Mn 11.493513 -0.0641 + 3 S 37 Mn 11.493513 -0.0641 + 3 S 25 Mn 11.493513 -0.0641 + 3 S 19 Mn 11.493513 -0.0641 + 3 S 78 S 12.590512 -0.0149 + 3 S 15 S 12.590512 -0.0149 + 3 S 72 S 12.590512 -0.0149 + 3 S 54 S 12.590512 -0.0149 + 3 S 33 S 12.590512 -0.0149 + 3 S 9 S 12.590512 -0.0149 + 3 S 74 Co 13.354255 -0.0478 + 3 S 62 Co 13.354255 -0.0478 + 3 S 29 Co 13.354255 -0.0478 + 3 S 5 Co 13.354255 -0.0478 + 3 S 16 Mn 15.420165 -0.0443 + + + =-------------------------------------------------------------------= + + 6 nearest neighbors of every atom are written to HUBBARD.dat + + chi0 matrix : + -0.349013 0.021811 -0.001012 0.005204 0.021283 -0.001012 0.005204 0.021283 + 0.002361 0.005204 0.021283 -0.001012 0.007641 0.021811 0.000506 0.005204 + 0.021283 0.000506 0.005204 0.021283 0.002361 0.005204 0.021283 0.000506 + 0.007641 -0.095742 0.002361 0.005204 0.021283 -0.001012 0.007641 0.021811 + 0.000506 0.005204 0.021283 0.000506 0.007641 0.021811 0.000506 0.007641 + 0.021811 0.000542 0.006119 0.028618 0.000506 0.005204 0.021283 0.000506 + 0.006119 0.028618 0.000506 0.006119 0.028618 -0.001012 0.005204 0.021283 + 0.002361 0.005204 0.021283 0.000506 0.007641 -0.095742 0.002361 0.005204 + 0.021283 0.000506 0.006119 0.028618 0.000506 0.006119 0.028618 -0.001012 + 0.007641 -0.095742 0.002361 0.006119 0.028618 -0.001012 0.007641 -0.095742 + -0.001012 + + 0.021811 -1.971126 -0.000396 0.021283 0.044119 -0.000396 0.021283 0.044119 + 0.000073 0.021283 0.044119 -0.000396 -0.095742 0.073207 0.001854 0.021283 + 0.044119 0.001854 0.021283 0.044119 0.000073 0.021283 0.044119 0.001854 + 0.021811 0.073207 0.000073 0.021283 0.044119 -0.000396 -0.095742 0.073207 + 0.001854 0.021283 0.044119 0.001854 -0.095742 0.073207 0.001854 -0.095742 + 0.073207 0.002200 0.028618 0.083273 0.001854 0.021283 0.044119 0.001854 + 0.028618 0.083273 0.001854 0.028618 0.083273 0.002200 0.021283 0.044119 + 0.000073 0.021283 0.044119 0.001854 0.021811 0.073207 0.000073 0.021283 + 0.044119 0.001854 0.028618 0.083273 0.001854 0.028618 0.083273 0.002200 + 0.021811 0.073207 0.000073 0.028618 0.083273 0.002200 0.021811 0.073207 + 0.002200 + + -0.001012 -0.000396 -0.259595 0.002361 0.000073 0.002637 -0.001012 -0.000396 + 0.002637 0.002361 0.000073 0.002637 0.002361 0.000073 0.001129 0.000506 + 0.001854 0.002637 -0.001012 -0.000396 0.002637 0.000506 0.001854 0.002637 + 0.000506 0.001854 0.001129 0.002361 0.000073 0.002637 0.002361 0.000073 + 0.001129 0.000506 0.001854 0.002637 0.002361 0.000073 0.001129 -0.001012 + 0.002200 0.001129 -0.001012 0.002200 0.000366 0.000506 0.001854 0.002637 + -0.001012 0.002200 0.000366 0.000506 0.001854 0.000366 -0.001012 -0.000396 + 0.002637 0.000506 0.001854 0.002637 0.000506 0.001854 0.001129 0.000506 + 0.001854 0.002637 -0.001012 0.002200 0.000366 0.000506 0.001854 0.000366 + 0.000506 0.001854 0.001129 0.000506 0.001854 0.000366 0.000542 0.002200 + 0.001129 + + 0.005204 0.021283 0.002361 -0.349013 0.021811 -0.001012 0.005204 0.021283 + -0.001012 0.005204 0.021283 0.000506 0.005204 0.021283 -0.001012 0.007641 + 0.021811 0.000506 0.007641 -0.095742 0.002361 0.005204 0.021283 0.002361 + 0.005204 0.021283 0.000506 0.005204 0.021283 0.000506 0.005204 0.021283 + -0.001012 0.007641 0.021811 0.000506 0.006119 0.028618 0.000506 0.007641 + 0.021811 0.000506 0.007641 0.021811 0.000542 0.006119 0.028618 -0.001012 + 0.005204 0.021283 0.000506 0.006119 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-0.121505 -0.106107 + -0.064063 -0.043932 -0.025672 -0.064063 -0.043932 -0.025672 -0.040687 -0.043932 + -0.025672 -0.064063 -0.121505 0.496702 0.025635 -0.043932 -0.025672 0.025635 + -0.043932 -0.025672 -0.040687 -0.043932 -0.025672 0.025635 5.344283 -0.103469 + -0.040687 + + 0.496702 -0.056546 -0.052542 -0.078396 -0.059144 -0.053067 0.496702 -0.056546 + -0.053067 -0.078396 -0.059144 -0.053067 -0.078396 -0.059144 -0.047803 -0.025672 + 0.094831 -0.053067 0.496702 -0.056546 -0.053067 -0.025672 0.094831 -0.053067 + -0.025672 0.094831 0.116545 -0.078396 -0.059144 -0.053067 -0.078396 -0.059144 + -0.047803 -0.025672 0.094831 -0.053067 -0.078396 -0.059144 -0.047803 -0.106107 + -0.056546 -0.047803 -0.106107 -0.056546 -0.072177 -0.025672 0.094831 -0.053067 + -0.106107 -0.056546 -0.072177 -0.025672 0.094831 -0.072177 0.496702 -0.056546 + -0.053067 -0.025672 0.094831 -0.053067 -0.025672 0.094831 0.116545 -0.025672 + 0.094831 -0.053067 -0.106107 -0.056546 -0.072177 -0.025672 0.094831 -0.072177 + -0.025672 0.094831 0.116545 -0.025672 0.094831 -0.072177 -0.103469 6.677155 + 0.116545 + + -0.043061 -0.047803 -0.014894 -0.043061 -0.047803 -0.011668 0.025635 -0.072177 + -0.014894 -0.043061 -0.047803 -0.011668 -0.064063 -0.053067 -0.011668 -0.064063 + -0.053067 -0.056774 0.025635 -0.072177 -0.014894 -0.064063 -0.053067 -0.056774 + 0.025635 -0.072177 -0.056774 -0.043061 -0.047803 -0.011668 -0.064063 -0.053067 + -0.011668 -0.064063 -0.053067 -0.056774 -0.064063 -0.053067 -0.011668 -0.044309 + -0.052542 -0.014894 -0.064063 -0.053067 -0.014894 -0.064063 -0.053067 -0.056774 + -0.064063 -0.053067 -0.014894 -0.040687 0.116545 -0.056774 0.025635 -0.072177 + -0.014894 -0.064063 -0.053067 -0.056774 0.025635 -0.072177 -0.056774 -0.064063 + -0.053067 -0.056774 -0.064063 -0.053067 -0.014894 -0.040687 0.116545 -0.056774 + 0.025635 -0.072177 -0.056774 -0.040687 0.116545 -0.056774 -0.040687 0.116545 + 3.164122 diff --git a/tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.chi.dat b/tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.chi.dat new file mode 100644 index 0000000..04d4379 --- /dev/null +++ b/tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.chi.dat @@ -0,0 +1,5 @@ + chi0 : + -0.270847692461309 + + chi : + -0.086463439940486 diff --git a/tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.in b/tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.in new file mode 100644 index 0000000..8648ec6 --- /dev/null +++ b/tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.in @@ -0,0 +1,9 @@ +&INPUTHP + conv_thr_chi = 1.0000000000d-06 + iverbosity = 2 + nq1 = 1 + nq2 = 1 + nq3 = 1 + outdir = 'out' + prefix = 'aiida' +/ diff --git a/tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.out b/tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.out new file mode 100644 index 0000000..bfe7be4 --- /dev/null +++ b/tests/parsers/fixtures/hp/voronoi_hubbard_structure/aiida.out @@ -0,0 +1,323 @@ + + Program HP v.7.2 starts on 20May2024 at 22: 5:43 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 32 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 32 + 507506 MiB available memory on the printing compute node when the environment starts + + + =---------------------------------------------------------------------------= + + Calculation of Hubbard parameters using the HP code based on DFPT + + Please cite the following papers when using this program: + + - HP code : Comput. Phys. Commun. 279, 108455 (2022). + + - Theory : Phys. Rev. B 98, 085127 (2018) and + + Phys. Rev. B 103, 045141 (2021). + + =-----------------------------------------------------------------------------= + + Reading xml data from directory: + + out/aiida.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBESOL + ( 1 4 10 8 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 88 29 8 3117 599 96 + Max 89 30 9 3122 601 99 + Sum 2839 955 283 99845 19195 3143 + + Using Pencil Decomposition + + + Check: negative core charge= -0.000013 + + negative rho (up, down): 0.000E+00 6.244E-05 + Reading collected, re-writing distributed wavefunctions + + + bravais-lattice index = 0 + lattice parameter (alat) = 7.2691 (a.u.) + unit-cell volume = 271.6022 (a.u.)^3 + number of atoms/cell = 3 + number of atomic types = 3 + kinetic-energy cut-off = 65.00 (Ry) + charge density cut-off = 780.00 (Ry) + conv. thresh. for NSCF = 1.0E-11 + conv. thresh. for chi = 1.0E-06 + Input Hubbard parameters (in eV): + V ( 1, 1) = 4.5000 + V ( 1, 9) = 0.0000 + V ( 1, 15) = 0.0000 + V ( 1, 18) = 0.0000 + V ( 1, 33) = 0.0000 + V ( 1, 36) = 0.0000 + V ( 1, 42) = 0.0000 + V ( 2, 2) = 5.5000 + V ( 2, 3) = 0.0000 + V ( 2, 45) = 0.0000 + V ( 2, 51) = 0.0000 + V ( 2, 69) = 0.0000 + V ( 3, 2) = 0.0000 + V ( 3, 3) = 0.0000 + V ( 3, 17) = 0.0000 + V ( 3, 35) = 0.0000 + V ( 3, 41) = 0.0000 + V ( 3, 43) = 0.0000 + V ( 3, 49) = 0.0000 + V ( 3, 52) = 0.0000 + V ( 3, 67) = 0.0000 + V ( 3, 70) = 0.0000 + V ( 3, 76) = 0.0000 + + celldm(1) = 7.26914 celldm(2) = 0.00000 celldm(3) = 0.00000 + celldm(4) = 0.00000 celldm(5) = 0.00000 celldm(6) = 0.00000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.0000 0.7071 0.7071 ) + a(2) = ( 0.7071 0.0000 0.7071 ) + a(3) = ( 0.7071 0.7071 0.0000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.7071 0.7071 0.7071 ) + b(2) = ( 0.7071 -0.7071 0.7071 ) + b(3) = ( 0.7071 0.7071 -0.7071 ) + + Atoms inside the unit cell (Cartesian axes): + site n. atom mass positions (alat units) + 1 Mn 54.9380 tau( 1) = ( 0.00000 0.00000 0.00000 ) + 2 Co 58.9332 tau( 2) = ( 1.06066 1.06066 1.06066 ) + 3 S 32.0650 tau( 3) = ( 0.70711 0.70711 0.70711 ) + + List of 3 atoms which will be perturbed (one at a time): + + 1 Mn 54.9380 tau( 1) = ( 0.00000 0.00000 0.00000 ) + 2 Co 58.9332 tau( 2) = ( 1.06066 1.06066 1.06066 ) + 3 S 32.0650 tau( 3) = ( 0.70711 0.70711 0.70711 ) + + ===================================================================== + + PERTURBED ATOM # 1 + + site n. atom mass positions (alat units) + 1 Mn 54.9380 tau( 1) = ( 0.00000 0.00000 0.00000 ) + + ===================================================================== + + The perturbed atom has a type which is unique! + + + The grid of q-points ( 3, 3, 3) ( 4 q-points ) : + N xq(1) xq(2) xq(3) wq + 1 0.000000000 0.000000000 0.000000000 0.037037037 + 2 0.235702260 0.235702260 -0.235702260 0.296296296 + 3 0.471404521 -0.000000000 0.000000000 0.222222222 + 4 -0.000000000 -0.471404521 0.471404521 0.444444444 + + + =-------------------------------------------------------------= + + Calculation for q # 1 = ( 0.0000000 0.0000000 0.0000000 ) + + =-------------------------------------------------------------= + + WRITING LINEAR-RESPONSE SUMMARY: + +# ... +# Many lines of code deleted +# ... + + =--------------------------------------------= + CONVERGENCE HAS BEEN REACHED + =--------------------------------------------= + + Computing the sum over q of the response occupation matrices... + + q # 1 = 0.000000000 0.000000000 0.000000000 + + Number of q in the star = 1 + List of q in the star: + 1 0.000000000 0.000000000 0.000000000 + + q # 2 = 0.235702260 0.235702260 -0.235702260 + + Number of q in the star = 4 + List of q in the star: + 1 0.235702260 0.235702260 -0.235702260 + 2 -0.235702260 -0.235702260 -0.235702260 + 3 -0.235702260 0.235702260 0.235702260 + 4 0.235702260 -0.235702260 0.235702260 + In addition there is the -q list: + 1 -0.235702260 -0.235702260 0.235702260 + 2 0.235702260 0.235702260 0.235702260 + 3 0.235702260 -0.235702260 -0.235702260 + 4 -0.235702260 0.235702260 -0.235702260 + + q # 3 = 0.471404521 -0.000000000 0.000000000 + + Number of q in the star = 6 + List of q in the star: + 1 0.471404521 -0.000000000 0.000000000 + 2 -0.000000000 0.471404521 0.000000000 + 3 -0.471404521 0.000000000 -0.000000000 + 4 0.000000000 -0.000000000 0.471404521 + 5 0.000000000 -0.471404521 -0.000000000 + 6 -0.000000000 0.000000000 -0.471404521 + + q # 4 = -0.000000000 -0.471404521 0.471404521 + + Number of q in the star = 12 + List of q in the star: + 1 0.000000000 -0.471404521 0.471404521 + 2 -0.000000000 0.471404521 -0.471404521 + 3 -0.471404521 0.000000000 0.471404521 + 4 0.000000000 0.471404521 0.471404521 + 5 0.471404521 -0.471404521 0.000000000 + 6 0.471404521 -0.000000000 -0.471404521 + 7 0.471404521 -0.000000000 0.471404521 + 8 -0.471404521 0.000000000 -0.471404521 + 9 -0.000000000 -0.471404521 -0.471404521 + 10 -0.471404521 -0.471404521 -0.000000000 + 11 -0.471404521 0.471404521 -0.000000000 + 12 0.471404521 0.471404521 0.000000000 + + Post-processing calculation of Hubbard parameters ... + + + PRINTING TIMING FROM PWSCF ROUTINES: + + init_run : 2.30s CPU 2.40s WALL ( 9 calls) + electrons : 264.09s CPU 271.26s WALL ( 9 calls) + + Called by init_run: + wfcinit : 1.25s CPU 1.29s WALL ( 9 calls) + wfcinit:atom : 0.09s CPU 0.10s WALL ( 3084 calls) + wfcinit:wfcr : 14.80s CPU 15.36s WALL ( 3084 calls) + potinit : 0.15s CPU 0.16s WALL ( 9 calls) + hinit0 : 0.53s CPU 0.56s WALL ( 9 calls) + + Called by electrons: + c_bands : 264.04s CPU 271.21s WALL ( 9 calls) + v_of_rho : 0.16s CPU 0.17s WALL ( 12 calls) + v_h : 0.01s CPU 0.01s WALL ( 12 calls) + v_xc : 0.15s CPU 0.16s WALL ( 12 calls) + newd : 0.23s CPU 0.26s WALL ( 12 calls) + + Called by c_bands: + init_us_2 : 1.36s CPU 1.45s WALL ( 40224 calls) + init_us_2:cp : 1.31s CPU 1.40s WALL ( 40224 calls) + cegterg : 248.04s CPU 254.61s WALL ( 3216 calls) + + Called by sum_band: + + Called by *egterg: + cdiaghg : 128.75s CPU 130.69s WALL ( 47508 calls) + cegterg:over : 19.47s CPU 20.38s WALL ( 44424 calls) + cegterg:upda : 8.60s CPU 8.68s WALL ( 44424 calls) + cegterg:last : 5.51s CPU 5.55s WALL ( 11382 calls) + cdiaghg:chol : 6.52s CPU 6.76s WALL ( 47508 calls) + cdiaghg:inve : 1.29s CPU 1.34s WALL ( 47508 calls) + cdiaghg:para : 9.47s CPU 9.69s WALL ( 95016 calls) + h_psi : 1066.62s CPU 1114.68s WALL ( 951981 calls) + s_psi : 23.45s CPU 24.50s WALL ( 1888644 calls) + g_psi : 0.25s CPU 0.25s WALL ( 44424 calls) + + Called by h_psi: + h_psi:calbec : 38.49s CPU 40.30s WALL ( 951981 calls) + vloc_psi : 894.15s CPU 934.45s WALL ( 951981 calls) + add_vuspsi : 13.68s CPU 14.36s WALL ( 951981 calls) + vhpsi : 114.61s CPU 119.71s WALL ( 951981 calls) + + General routines + calbec : 98.10s CPU 102.70s WALL ( 2871501 calls) + fft : 1.71s CPU 1.77s WALL ( 6285 calls) + ffts : 0.22s CPU 0.22s WALL ( 2704 calls) + fftw : 876.21s CPU 917.20s WALL (24358006 calls) + interpolate : 0.27s CPU 0.29s WALL ( 844 calls) + davcio : 7.39s CPU 8.55s WALL ( 1186711 calls) + + Parallel routines + fft_scatt_xy : 90.01s CPU 94.29s WALL (24366995 calls) + fft_scatt_yz : 579.47s CPU 607.09s WALL (24366995 calls) + + Hubbard U routines + alloc_neigh : 0.00s CPU 0.00s WALL ( 3 calls) + vhpsi : 114.61s CPU 119.71s WALL ( 951981 calls) + + init_vloc : 0.12s CPU 0.12s WALL ( 12 calls) + init_us_1 : 0.41s CPU 0.47s WALL ( 12 calls) + newd : 0.23s CPU 0.26s WALL ( 12 calls) + add_vuspsi : 13.68s CPU 14.36s WALL ( 951981 calls) + + PRINTING TIMING FROM HP ROUTINES: + + hp_setup_q : 0.61s CPU 0.68s WALL ( 12 calls) + hp_init_q : 1.45s CPU 1.54s WALL ( 12 calls) + hp_solve_lin : 1284.03s CPU 1344.51s WALL ( 12 calls) + hp_dvpsi_per : 0.07s CPU 0.12s WALL ( 1638 calls) + hp_dnsq : 2.79s CPU 3.48s WALL ( 199 calls) + hp_symdnsq : 0.01s CPU 0.02s WALL ( 199 calls) + hp_dnstot_su : 0.00s CPU 0.00s WALL ( 3 calls) + hp_rotate_dn : 0.00s CPU 0.00s WALL ( 114 calls) + hp_calc_chi : 0.00s CPU 0.00s WALL ( 3 calls) + hp_postproc : 0.01s CPU 0.01s WALL ( 1 calls) + ef_shift : 0.03s CPU 0.03s WALL ( 34 calls) + hp_run_nscf : 280.95s CPU 289.29s WALL ( 9 calls) + hp_postproc : 0.01s CPU 0.01s WALL ( 1 calls) + hp_psymdvscf : 13.17s CPU 13.94s WALL ( 199 calls) + + PRINTING TIMING FROM LR MODULE: + + sth_kernel : 1254.93s CPU 1313.03s WALL ( 199 calls) + apply_dpot_b : 42.48s CPU 45.56s WALL ( 27504 calls) + ortho : 5.11s CPU 5.36s WALL ( 29142 calls) + cgsolve : 1150.99s CPU 1202.38s WALL ( 29142 calls) + ch_psi : 1078.33s CPU 1126.88s WALL ( 901257 calls) + incdrhoscf : 48.08s CPU 50.93s WALL ( 29142 calls) + 0.00s GPU ( 29142 calls) + localdos : 0.23s CPU 0.23s WALL ( 3 calls) + dv_of_drho : 2.15s CPU 2.20s WALL ( 199 calls) + mix_pot : 0.80s CPU 1.53s WALL ( 199 calls) + setup_dgc : 0.47s CPU 0.52s WALL ( 12 calls) + setup_dmuxc : 0.13s CPU 0.14s WALL ( 12 calls) + setup_nbnd_o : 0.00s CPU 0.00s WALL ( 12 calls) + lr_orthoUwfc : 1.30s CPU 1.37s WALL ( 12 calls) + cft_wave : 40.45s CPU 43.37s WALL ( 1067748 calls) + + USPP ROUTINES: + + newdq : 4.38s CPU 4.40s WALL ( 199 calls) + adddvscf : 2.94s CPU 3.10s WALL ( 27504 calls) + addusdbec : 2.10s CPU 2.20s WALL ( 29142 calls) + addusldos : 0.05s CPU 0.05s WALL ( 3 calls) + + HP : 26m 8.62s CPU 27m17.87s WALL + + + This run was terminated on: 22:33: 0 20May2024 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/tests/parsers/test_hp.py b/tests/parsers/test_hp.py index 759fef1..dc1f13c 100644 --- a/tests/parsers/test_hp.py +++ b/tests/parsers/test_hp.py @@ -40,6 +40,50 @@ def generate_inputs_mesh_only(): return AttributeDict({'parameters': orm.Dict(parameters)}) +@pytest.fixture +def generate_inputs_voronoi(filepath_tests): + """Return inputs that the parser will expect when nearest-neighbours analysis is active.""" + + def _generate_inputs_voronoi(all_neihbours=False): + """Return inputs that the parser will expect when nearest-neighbours analysis is active.""" + import os + + from aiida_quantumespresso.utils.hubbard import initialize_hubbard_parameters + from ase.io import read + path = os.path.join(filepath_tests, 'fixtures', 'structures', 'MnCoS.cif') + atoms = read(path) + pairs = { + 'Mn': ['3d', 5.0, 1e-8, { + 'S': '3p' + }], + 'Co': ['3d', 5.0, 1e-8, { + 'S': '3p' + }], + } + if all_neihbours: + pairs = { + 'Mn': ['3d', 5.0, 1e-8, { + 'S': '3p', + 'Co': '3d' + }], + 'Co': ['3d', 5.0, 1e-8, { + 'S': '3p', + 'Mn': '3d' + }], + } + structure = orm.StructureData(ase=atoms) + hubbard_structure = initialize_hubbard_parameters(structure=structure, pairs=pairs) + parameters = {'INPUTHP': {'num_neigh': 10}} + settings = {'radial_analysis': {}} + return AttributeDict({ + 'parameters': orm.Dict(parameters), + 'settings': orm.Dict(settings), + 'hubbard_structure': hubbard_structure, + }) + + return _generate_inputs_voronoi + + def test_hp_default( aiida_localhost, generate_calc_job_node, generate_parser, generate_inputs_default, data_regression, tmpdir ): @@ -112,6 +156,44 @@ def test_hp_default_hubbard_structure( }) +@pytest.mark.parametrize('all_neihbours', (True, False)) +def test_hp_voronoi_hubbard_structure( + aiida_localhost, generate_calc_job_node, generate_parser, generate_inputs_voronoi, data_regression, tmpdir, + all_neihbours +): + """Test a `hp.x` calculation with nearest-neihbour analysis.""" + name = 'voronoi_hubbard_structure' + entry_point_calc_job = 'quantumespresso.hp' + entry_point_parser = 'quantumespresso.hp' + + attributes = {'retrieve_temporary_list': ['HUBBARD.dat']} + node = generate_calc_job_node( + entry_point_calc_job, + aiida_localhost, + test_name=name, + inputs=generate_inputs_voronoi(all_neihbours), + attributes=attributes, + retrieve_temporary=(tmpdir, ['HUBBARD.dat']) + ) + parser = generate_parser(entry_point_parser) + results, calcfunction = parser.parse_from_node(node, store_provenance=False, retrieved_temporary_folder=tmpdir) + + assert calcfunction.is_finished, calcfunction.exception + assert calcfunction.is_finished_ok, calcfunction.exit_message + assert 'parameters' in results + assert 'hubbard' in results + assert 'hubbard_chi' in results + assert 'hubbard_structure' in results + assert 'hubbard_matrices' in results + data_regression.check({ + 'parameters': results['parameters'].get_dict(), + 'hubbard': results['hubbard'].get_dict(), + 'hubbard_chi': results['hubbard_chi'].base.attributes.all, + 'hubbard_matrices': results['hubbard_matrices'].base.attributes.all, + 'hubbard_data': results['hubbard_structure'].hubbard.dict(), + }) + + def test_hp_initialization_only( aiida_localhost, generate_calc_job_node, generate_parser, generate_inputs_init_only, data_regression ): diff --git a/tests/parsers/test_hp/test_hp_voronoi_hubbard_structure_False_.yml b/tests/parsers/test_hp/test_hp_voronoi_hubbard_structure_False_.yml new file mode 100644 index 0000000..b5beb9d --- /dev/null +++ b/tests/parsers/test_hp/test_hp_voronoi_hubbard_structure_False_.yml @@ -0,0 +1,179 @@ +hubbard: + sites: + - index: 0 + kind: Mn + manifold: 3d + new_kind: Mn + new_type: 2 + spin: 1 + type: 2 + value: 5.3443 + - index: 1 + kind: Co + manifold: 3d + new_kind: Co + new_type: 1 + spin: 1 + type: 1 + value: 6.6772 + - index: 2 + kind: S + manifold: 3p + new_kind: S + new_type: 3 + spin: 0 + type: 3 + value: 3.1641 +hubbard_chi: + array|chi: + - 1 + - 1 + array|chi0: + - 1 + - 1 +hubbard_data: + formulation: dudarev + parameters: + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 0 + neighbour_manifold: 3d + translation: + - 0 + - 0 + - 0 + value: 5.3443 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 0 + - 0 + - -1 + value: 0.0256 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 0 + - -1 + - 0 + value: 0.0256 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - -1 + - 0 + - 0 + value: 0.0256 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 0 + - -1 + - -1 + value: 0.0256 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - -1 + - 0 + - -1 + value: 0.0256 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - -1 + - -1 + - 0 + value: 0.0256 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 1 + neighbour_manifold: 3d + translation: + - 0 + - 0 + - 0 + value: 6.6772 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 0 + - 0 + - 1 + value: 0.1165 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 1 + - 0 + - 0 + value: 0.1165 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 0 + - 1 + - 0 + value: 0.1165 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 0 + - 0 + - 0 + value: 0.1165 + projectors: ortho-atomic +hubbard_matrices: + array|chi: + - 81 + - 81 + array|chi0: + - 81 + - 81 + array|chi0_inv: + - 81 + - 81 + array|chi_inv: + - 81 + - 81 + array|hubbard: + - 81 + - 81 +parameters: + hubbard_sites: + '1': Mn + '2': Co + '3': S + number_of_qpoints: 4 diff --git a/tests/parsers/test_hp/test_hp_voronoi_hubbard_structure_True_.yml b/tests/parsers/test_hp/test_hp_voronoi_hubbard_structure_True_.yml new file mode 100644 index 0000000..9fee15f --- /dev/null +++ b/tests/parsers/test_hp/test_hp_voronoi_hubbard_structure_True_.yml @@ -0,0 +1,259 @@ +hubbard: + sites: + - index: 0 + kind: Mn + manifold: 3d + new_kind: Mn + new_type: 2 + spin: 1 + type: 2 + value: 5.3443 + - index: 1 + kind: Co + manifold: 3d + new_kind: Co + new_type: 1 + spin: 1 + type: 1 + value: 6.6772 + - index: 2 + kind: S + manifold: 3p + new_kind: S + new_type: 3 + spin: 0 + type: 3 + value: 3.1641 +hubbard_chi: + array|chi: + - 1 + - 1 + array|chi0: + - 1 + - 1 +hubbard_data: + formulation: dudarev + parameters: + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 0 + neighbour_manifold: 3d + translation: + - 0 + - 0 + - 0 + value: 5.3443 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 1 + neighbour_manifold: 3d + translation: + - -1 + - 0 + - -1 + value: 0.4967 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 1 + neighbour_manifold: 3d + translation: + - -1 + - -1 + - 0 + value: 0.4967 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 1 + neighbour_manifold: 3d + translation: + - -1 + - -1 + - -1 + value: 0.4967 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 1 + neighbour_manifold: 3d + translation: + - 0 + - -1 + - -1 + value: 0.4967 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 0 + - 0 + - -1 + value: 0.0256 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 0 + - -1 + - 0 + value: 0.0256 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - -1 + - 0 + - 0 + value: 0.0256 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 0 + - -1 + - -1 + value: 0.0256 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - -1 + - 0 + - -1 + value: 0.0256 + - atom_index: 0 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - -1 + - -1 + - 0 + value: 0.0256 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 1 + neighbour_manifold: 3d + translation: + - 0 + - 0 + - 0 + value: 6.6772 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 0 + neighbour_manifold: 3d + translation: + - 1 + - 1 + - 1 + value: 0.4967 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 0 + - 0 + - 1 + value: 0.1165 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 1 + - 0 + - 0 + value: 0.1165 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 0 + - 1 + - 0 + value: 0.1165 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 0 + neighbour_manifold: 3d + translation: + - 1 + - 1 + - 0 + value: 0.4967 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 0 + neighbour_manifold: 3d + translation: + - 1 + - 0 + - 1 + value: 0.4967 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 0 + neighbour_manifold: 3d + translation: + - 0 + - 1 + - 1 + value: 0.4967 + - atom_index: 1 + atom_manifold: 3d + hubbard_type: V + neighbour_index: 2 + neighbour_manifold: 3p + translation: + - 0 + - 0 + - 0 + value: 0.1165 + projectors: ortho-atomic +hubbard_matrices: + array|chi: + - 81 + - 81 + array|chi0: + - 81 + - 81 + array|chi0_inv: + - 81 + - 81 + array|chi_inv: + - 81 + - 81 + array|hubbard: + - 81 + - 81 +parameters: + hubbard_sites: + '1': Mn + '2': Co + '3': S + number_of_qpoints: 4 diff --git a/tests/workflows/protocols/test_hubbard/test_default.yml b/tests/workflows/protocols/test_hubbard/test_default.yml index 70720dd..0e87e89 100644 --- a/tests/workflows/protocols/test_hubbard/test_default.yml +++ b/tests/workflows/protocols/test_hubbard/test_default.yml @@ -34,7 +34,6 @@ relax: base: kpoints_distance: 0.15 kpoints_force_parity: false - max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: @@ -75,7 +74,6 @@ relax: scf: kpoints_distance: 0.4 kpoints_force_parity: false - max_iterations: 5 pw: code: test.quantumespresso.pw@localhost metadata: diff --git a/tests/workflows/test_hubbard.py b/tests/workflows/test_hubbard.py index 84c780e..e84e1c3 100644 --- a/tests/workflows/test_hubbard.py +++ b/tests/workflows/test_hubbard.py @@ -298,7 +298,10 @@ def test_radial_analysis( node = load_node(process.ctx['workchains_hp'][-1].pk) parameters = node.inputs['hp']['parameters'].get_dict() - assert 'rmax' in parameters['INPUTHP'] + settings = node.inputs['hp']['settings'].get_dict() + + assert 'num_neigh' in parameters['INPUTHP'] + assert 'radial_analysis' in settings @pytest.mark.usefixtures('aiida_profile')