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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,95 @@ | ||
| #!/usr/bin/env python | ||
|
|
||
| import pytest | ||
| from ..dbsetup import * | ||
| from ..conftest import voronoi_local_code, kkrhost_local_code, kkrimp_local_code, data_dir, import_with_migration | ||
| from aiida.engine import run_get_node | ||
| from aiida import orm | ||
|
|
||
|
|
||
| @pytest.mark.timeout(900, method='thread') | ||
| def test_imp_BdG_wc( | ||
| clear_database_before_test, kkrimp_local_code, kkrhost_local_code, voronoi_local_code, enable_archive_cache, | ||
| ndarrays_regression | ||
| ): | ||
| """ | ||
| simple Cu noSOC host-in-host, use imp_BdG workchain | ||
| """ | ||
| from aiida_kkr.workflows import kkrimp_BdG_wc | ||
|
|
||
| # import host calculation with SOC solver | ||
| o = import_with_migration(data_dir / 'jij_soc.aiida') | ||
| host_parent_calc = [i for i in orm.load_group(o).nodes if i.label == 'jij_calc_z'][0] | ||
|
|
||
| # set up process builder | ||
| builder = kkrimp_BdG_wc.get_builder() | ||
|
|
||
| # codes and computer options | ||
| builder.kkr = kkrhost_local_code | ||
| builder.kkrimp = kkrimp_local_code | ||
| builder.voronoi = voronoi_local_code | ||
|
|
||
| options = orm.Dict({ | ||
| 'queue_name': queuename, | ||
| 'resources': { | ||
| 'num_machines': 1 | ||
| }, | ||
| 'max_wallclock_seconds': 12 * 60, | ||
| 'withmpi': False, | ||
| 'custom_scheduler_commands': 'ulimit -s unlimited' | ||
| }) | ||
| builder.options = options | ||
|
|
||
| # impurity setup | ||
| imp_info = orm.Dict({'Rcut': 3.5, 'ilayer_center': 0, 'Zimp': [47.]}) | ||
| builder.impurity_info = imp_info | ||
|
|
||
| # setting for impurity scf | ||
| builder.imp_scf.remote_data_host = host_parent_calc.outputs.remote_folder | ||
| builder.imp_scf.wf_parameters = orm.Dict({ | ||
| 'kkr_runmax': 1, | ||
| 'nsteps': 1, | ||
| 'retrieve_kkrflex': True, | ||
| 'do_final_cleanup': False, | ||
| 'accuracy_params': | ||
| { # lower accuracy to have faster runtime | ||
| 'RADIUS_LOGPANELS': 0.6, | ||
| 'NPAN_LOG': 3, | ||
| 'NPAN_EQ': 7, | ||
| 'NCHEB': 6 | ||
| }, | ||
| }) | ||
| builder.imp_scf.scf.params_overwrite = orm.Dict({'TOL_ALAT_CHECK': 1e-8}) | ||
| builder.imp_scf.gf_writeout.params_kkr_overwrite = orm.Dict({'RUNOPT': []}) | ||
|
|
||
| # activate BdG DOS step | ||
| builder.calc_DOS = orm.Bool(True) | ||
| builder.dos.wf_parameters = orm.Dict({ | ||
| 'retrieve_kkrflex': True, | ||
| 'dos_params': { | ||
| 'nepts': 3, | ||
| 'tempr': 200.0, | ||
| 'emin': -1.0, | ||
| 'emax': 1.0, | ||
| 'kmesh': [10, 10, 10] | ||
| }, | ||
| 'clean_impcalc_retrieved': False | ||
| }) | ||
| # Activate BdG for DOS gf writeout step | ||
| builder.dos.gf_writeout.params_kkr_overwrite = orm.Dict({ | ||
| 'RUNOPT': [], | ||
| '<USE_BDG>': True, | ||
| '<DELTA_BDG>': 1e-2, | ||
| 'NPAN_LOG': 3, | ||
| 'NPAN_EQ': 7, | ||
| 'NCHEB': 6, | ||
| }) | ||
|
|
||
| # now run calculation | ||
| with enable_archive_cache(data_dir / 'imp_BdG_wc.aiida'): | ||
| out, node = run_get_node(builder) | ||
| print(node) | ||
| print(out) | ||
|
|
||
| check_dict = {'x': node.outputs.dos_data.get_x()[1][0], 'y': node.outputs.dos_data.get_y()[0][1]} | ||
| ndarrays_regression.check(check_dict) |
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