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FIX: Running PDOS for spin-polarised system #206

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merged 6 commits into from
Apr 5, 2022
Merged

FIX: Running PDOS for spin-polarised system #206

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068cff5
FIX: Running PDOS for spin-polarised system
mbercx Feb 22, 2022
4d9ddfe
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Feb 22, 2022
c08bc9e
Fix pre-commit
mbercx Feb 22, 2022
0ab6d21
apply reviewer suggestions
mbercx Mar 29, 2022
9d9b078
import ProjectionData for typing comment
mbercx Apr 5, 2022
9055cd7
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Apr 5, 2022
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62 changes: 33 additions & 29 deletions aiidalab_qe/node_view.py
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Original file line number Diff line number Diff line change
Expand Up @@ -17,7 +17,7 @@
import traitlets
from aiida.cmdline.utils.common import get_workchain_report
from aiida.common import LinkType
from aiida.orm import CalcJobNode, Node, WorkChainNode
from aiida.orm import CalcJobNode, Node, ProjectionData, WorkChainNode
from aiidalab_widgets_base import ProcessMonitor, register_viewer_widget
from aiidalab_widgets_base.viewers import StructureDataViewer
from ase import Atoms
Expand Down Expand Up @@ -124,27 +124,44 @@ def export_bands_data(work_chain_node):
def export_pdos_data(work_chain_node):
if "dos" in work_chain_node.outputs:
fermi_energy = work_chain_node.outputs.nscf_parameters["fermi_energy"]
x_label, energy_dos, energy_units = work_chain_node.outputs.dos.get_x()
_, energy_dos, energy_units = work_chain_node.outputs.dos.get_x()
tdos_values = {
f"{n} | {u}": v for n, v, u in work_chain_node.outputs.dos.get_y()
}

pdos_orbitals = []

for orbital, pdos, energy in work_chain_node.outputs.projections.get_pdos():
orbital_data = orbital.get_orbital_dict()
kind_name = orbital_data["kind_name"]
orbital_name = orbital.get_name_from_quantum_numbers(
orbital_data["angular_momentum"], orbital_data["magnetic_number"]
)
pdos_orbitals.append(
{
"kind": kind_name,
"orbital": orbital_name,
"energy | eV": energy,
"pdos | states/eV": pdos,
}
)
if "projections" in work_chain_node.outputs:
projection_list = [
(work_chain_node.outputs.projections, None),
]
else:
projection_list = [
(work_chain_node.outputs.projections_up, "up"),
(work_chain_node.outputs.projections_down, "dn"),
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]
tdos_values["dos | states/eV"] = tdos_values.pop(
"dos_spin_up | states/eV"
) + tdos_values.pop("dos_spin_down | states/eV")

for projections, suffix in projection_list: # type: ProjectionData, str
for orbital, pdos, energy in projections.get_pdos():
orbital_data = orbital.get_orbital_dict()
kind_name = orbital_data["kind_name"]
orbital_name = orbital.get_name_from_quantum_numbers(
orbital_data["angular_momentum"], orbital_data["magnetic_number"]
)
if suffix is not None:
orbital_name += f"-{suffix}"

pdos_orbitals.append(
{
"kind": kind_name,
"orbital": orbital_name,
"energy | eV": energy,
"pdos | states/eV": pdos,
}
)

data_dict = {
"fermi_energy": fermi_energy,
Expand All @@ -155,19 +172,6 @@ def export_pdos_data(work_chain_node):
# And this is why we shouldn't use special encoders...
return json.loads(json.dumps(data_dict, cls=MontyEncoder))

fermi_energy = work_chain_node.outputs.nscf__output_parameters.get_dict()[
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"fermi_energy"
]
(
xlabel,
energy_dos,
energy_units,
) = work_chain_node.outputs.dos__output_dos.get_x()
tdos_values = {
f"{n} | {u}": v
for n, v, u in work_chain_node.outputs.dos__output_dos.get_y()
}


def export_data(work_chain_node):
return dict(
Expand Down
23 changes: 18 additions & 5 deletions src/aiidalab_qe_workchain/__init__.py
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Original file line number Diff line number Diff line change
Expand Up @@ -86,6 +86,8 @@ def define(cls, spec):
spec.output('nscf_parameters', valid_type=Dict, required=False)
spec.output('dos', valid_type=XyData, required=False)
spec.output('projections', valid_type=Orbital, required=False)
spec.output('projections_up', valid_type=Orbital, required=False)
spec.output('projections_down', valid_type=Orbital, required=False)
# yapf: enable

@classmethod
Expand Down Expand Up @@ -347,15 +349,26 @@ def results(self):
"band_parameters", self.ctx.workchain_bands.outputs.band_parameters
)
self.out("band_structure", self.ctx.workchain_bands.outputs.band_structure)

if "workchain_pdos" in self.ctx:
self.out(
"nscf_parameters",
self.ctx.workchain_pdos.outputs.nscf__output_parameters,
)
self.out("dos", self.ctx.workchain_pdos.outputs.dos__output_dos)
self.out(
"projections", self.ctx.workchain_pdos.outputs.projwfc__projections
self.ctx.workchain_pdos.outputs.nscf.output_parameters,
)
self.out("dos", self.ctx.workchain_pdos.outputs.dos.output_dos)
if "projections_up" in self.ctx.workchain_pdos.outputs.projwfc:
self.out(
"projections_up",
self.ctx.workchain_pdos.outputs.projwfc.projections_up,
)
self.out(
"projections_down",
self.ctx.workchain_pdos.outputs.projwfc.projections_down,
)
else:
self.out(
"projections", self.ctx.workchain_pdos.outputs.projwfc.projections
)

def on_terminated(self):
"""Clean the working directories of all child calculations if `clean_workdir=True` in the inputs."""
Expand Down