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/dports/science/py-abipy/abipy-0.9.0/abipy/examples/flows/
H A Drun_ht_si_g0w0ppm.py43 scf_input, nscf_input, scr_input, sigma_input = multi.split_datasets()
44 work = flowtk.G0W0Work(scf_input, nscf_input, scr_input, sigma_input)
/dports/science/py-abipy/abipy-0.9.0/abipy/examples/flows/develop/
H A Drun_qptdmscr.py118 gs, nscf, scr_input, sigma_input = all_inputs()
121 return flowtk.G0W0WithQptdmFlow(options.workdir, gs, nscf, scr_input, sigma_input,
/dports/science/py-abipy/abipy-0.9.0/abipy/abio/tests/
H A Dtest_factories.py120 scf_input, nscf_input, scr_input, sigma_input = multi.split_datasets()
124 self.assertIn('many_body', scr_input.runlevel)
125 self.assertIn('screening', scr_input.runlevel)
137 json.dump(scr_input.as_dict(), fp, indent=2)
143 self.assert_input_equality('g0w0_with_ppmodel_scr_input.json', scr_input)
147 flow.register_work(G0W0Work(scf_input, nscf_input, scr_input, sigma_input))
/dports/science/py-abipy/abipy-0.9.0/abipy/integration_tests/
H A Ditest_gw.py247 scf_input, nscf_input, scr_input, sigma_input = multi.split_datasets()
248 work = flowtk.G0W0Work(scf_input, nscf_input, scr_input, sigma_input)
/dports/science/py-abipy/abipy-0.9.0/abipy/flowtk/
H A Dworks.py1137 for scr_input, sigma_input in zip(scr_inputs, sigma_inputs):
1138 scr_task = self.register_scr_task(scr_input, deps={nscf_task: "WFK"})
1235 def create_tasks(self, wfk_file, scr_input): argument
1252 fake_input = scr_input.deepcopy()
1269 qptdm_input = scr_input.deepcopy()
H A Dflows.py2846 def __init__(self, workdir, scf_input, nscf_input, scr_input, sigma_inputs, manager=None): argument
2866 …cr_work = self.register_work_from_cbk(cbk_name="cbk_qptdm_workflow", cbk_data={"input": scr_input},
2888 scr_input = cbk.data["input"]
2896 work.create_tasks(wfk_file, scr_input)
3021 def g0w0_flow(workdir, scf_input, nscf_input, scr_input, sigma_inputs, manager=None, flow_class=Flo… argument
3038 work = G0W0Work(scf_input, nscf_input, scr_input, sigma_inputs)
/dports/science/py-abipy/abipy-0.9.0/abipy/abio/
H A Dfactories.py664 scr_input, sigma_input = multi.split_datasets()
665 scr_inputs.append(scr_input)