def _generate_win_params_gaas(projections_dict=None):
from aiida import orm
from aiida.tools import get_kpoints_path
from aiida_wannier90.orbitals import generate_projections
if projections_dict is None:
projections_dict = {'kind_name': 'As', 'ang_mtm_name': 'sp3'}
structure = generate_structure_gaas()
inputs = {
'structure':
structure,
'kpoints':
generate_kpoints_mesh(2),
'kpoint_path':
get_kpoints_path(structure, method='legacy')['parameters'],
'parameters':
orm.Dict(dict={
"num_wann": 4,
"num_iter": 12,
"wvfn_formatted": True
}),
'projections':
generate_projections(projections_dict, structure=structure)
}
return inputs
def get_static_inputs():
"""Return a dictionary of static inputs for this example.
Other dynamic inputs depending on the user configuration (e.g., code names)
are generated outside."""
####Input needed to run the workchain
KpointsData = DataFactory('array.kpoints')
StructureData = DataFactory('structure')
# GaAs structure
a = 5.68018817933178 # angstrom
structure = StructureData(
cell=[[-a / 2., 0, a / 2.], [0, a / 2., a / 2.], [-a / 2., a / 2., 0]])
structure.append_atom(symbols=['Ga'], position=(0., 0., 0.))
structure.append_atom(symbols=['As'], position=(-a / 4., a / 4., a / 4.))
kpoints_scf = KpointsData()
# 4x4x4 k-points mesh for the SCF
kpoints_scf_mesh = 4
kpoints_scf.set_kpoints_mesh(
[kpoints_scf_mesh, kpoints_scf_mesh, kpoints_scf_mesh])
kpoints_nscf = KpointsData()
# 10x10x10 k-points mesh for the NSCF/Wannier90 calculations
kpoints_nscf_mesh = 10
kpoints_nscf.set_kpoints_mesh(
[kpoints_nscf_mesh, kpoints_nscf_mesh, kpoints_nscf_mesh])
# k-points path for the band structure
kpoint_path = Dict(
dict={
'point_coords': {
'G': [0.0, 0.0, 0.0],
'K': [0.375, 0.375, 0.75],
'L': [0.5, 0.5, 0.5],
'U': [0.625, 0.25, 0.625],
'W': [0.5, 0.25, 0.75],
'X': [0.5, 0.0, 0.5]
},
'path': [('G', 'X'), ('X', 'U'), ('K',
'G'), ('G',
'L'), ('L',
'W'), ('W', 'X')]
})
# sp^3 projections, centered on As
projections = generate_projections(dict(position_cart=(-a / 4., a / 4.,
a / 4.),
ang_mtm_l=-3,
spin=None,
spin_axis=None),
structure=structure)
return {
'structure': structure,
'kpoints_scf': kpoints_scf,
'kpoints_nscf': kpoints_nscf,
'kpoint_path': kpoint_path,
'projections': projections
}
def inner(projections_dict={'kind_name': 'As', 'ang_mtm_name': 'sp3'}):
from aiida.orm import DataFactory, CalculationFactory
from aiida_wannier90.orbitals import generate_projections
res = dict()
a = 5.367 * pymatgen.core.units.bohr_to_ang
structure_pmg = pymatgen.Structure(lattice=[[-a, 0, a], [0, a, a],
[-a, a, 0]],
species=['Ga', 'As'],
coords=[[0] * 3, [0.25] * 3])
structure = DataFactory('structure')()
structure.set_pymatgen_structure(structure_pmg)
res['structure'] = structure
res['projections'] = generate_projections(projections_dict,
structure=structure)
KpointsData = DataFactory('array.kpoints')
kpoints = KpointsData()
kpoints.set_kpoints_mesh([2, 2, 2])
res['kpoints'] = kpoints
kpoint_path_tmp = KpointsData()
kpoint_path_tmp.set_cell_from_structure(structure)
kpoint_path_tmp.set_kpoints_path()
point_coords, path = kpoint_path_tmp.get_special_points()
kpoint_path = DataFactory('parameter')(dict={
'path': path,
'point_coords': point_coords,
})
res['kpoint_path'] = kpoint_path
res['parameters'] = DataFactory('parameter')(
dict=dict(num_wann=4, num_iter=12, wvfn_formatted=True))
return res
'L': [0.5, 0.5, 0.5],
'U': [0.625, 0.25, 0.625],
'W': [0.5, 0.25, 0.75],
'X': [0.5, 0.0, 0.5]
},
'path': [('GAMMA',
'X'), ('X', 'U'), ('K', 'GAMMA'), ('GAMMA',
'L'), ('L',
'W'), ('W', 'X')]
})
# sp^3 projections, centered on As
projections = generate_projections([
{
'position_cart': (-a / 4., a / 4., a / 4.),
'ang_mtm_l_list': -3,
'spin': None,
},
],
structure=structure)
# Load the workflow
MinimalW90WorkChain = WorkflowFactory('wannier90.minimal')
# Run the workflow
run(MinimalW90WorkChain,
pw_code=pw_code,
wannier_code=wannier_code,
pw2wannier90_code=pw2wannier90_code,
pseudo_family=Str(pseudo_family_name),
structure=structure,
kpoints_scf=kpoints_scf,
def test_spin_projections( #pylint: disable=too-many-locals
fixture_sandbox, generate_calc_job, generate_common_inputs_gaas,
file_regression):
"""Test a `Wannier90Calculation` with various advanced combinations of the projections
when using also spin.
For instance, using both diffusivity and radial_nodes, or diffusivity only,
and in combination with/without zaxis and xaxis."""
from aiida.orm import Dict
from aiida_wannier90.orbitals import generate_projections
seedname = 'aiida'
inputs = generate_common_inputs_gaas(inputfolder_seedname=seedname)
# Replace projections
projections_dict_list = [
{
'kind_name': 'As',
'ang_mtm_name': 's',
'spin': 'u'
},
{
'kind_name': 'As',
'ang_mtm_name': 's',
'zona': 2,
'spin': 'd'
}, # only diffusivity
{
'kind_name': 'As',
'ang_mtm_name': 's',
'radial': 3,
'spin': 1
}, # only radial_nodes
{
'kind_name': 'As',
'ang_mtm_name': 's',
'zona': 2,
'radial': 3,
'spin': -1
}, # both diffusivity and radial_nodes
{
'kind_name': 'Ga',
'ang_mtm_name': 's',
'xaxis': [0, -1, 0],
'spin': 'U',
'spin_axis': [0, 1, 0]
},
{
'kind_name': 'Ga',
'ang_mtm_name': 's',
'zaxis': [-1, 0, 0],
'spin': 'D',
'spin_axis': [0, 1, 0]
}, # only diffusivity
{
'kind_name': 'Ga',
'ang_mtm_name': 's',
'xaxis': [0, -1, 0],
'zaxis': [-1, 0, 0],
'zona': 2,
'spin': 'U',
'spin_axis': [0, -1, 0]
}, # only radial_nodes
{
'kind_name': 'Ga',
'ang_mtm_name': 's',
'zona': 2,
'radial': 3,
'spin': 'D',
'spin_axis': [0, -1, 0]
}, # both diffusivity and radial_nodes
]
inputs['projections'] = generate_projections(projections_dict_list,
structure=inputs['structure'])
param_dict = inputs['parameters'].get_dict()
param_dict['spinors'] = True
inputs['parameters'] = Dict(dict=param_dict)
generate_calc_job(folder=fixture_sandbox,
entry_point_name=ENTRY_POINT_NAME,
inputs=inputs)
with fixture_sandbox.open('{}.win'.format(seedname)) as handle:
input_written = handle.read()
file_regression.check(input_written, encoding='utf-8', extension='.win')
def create_builder(code, input_folder=None, submit_test=False):
"""Return a dictionary of inputs to be passed to `run` or `submit`.
:param code: a `wannier90.wannier90` code.
:param input_folder: an input folder. It can be `None`, in which case
this function assumes this is a pre-process step. Or it can be either
a RemoteData node, or a FolderData local node.
:param submit_test: if True, runs a submit test (dry run, and with store_provenance=False)
"""
exclude_bands = [1, 2, 3, 4, 5]
parameter = Dict(
dict={
'bands_plot': False,
'num_iter': 300,
'guiding_centres': True,
'num_wann': 4,
'exclude_bands': exclude_bands,
# 'wannier_plot':True,
# 'wannier_plot_list':[1]
})
# in angstrom; it was 5.367 * 2 bohr; this is the lattice parameter
a = 5.68018817933178
structure = StructureData(
cell=[[-a / 2., 0, a / 2.], [0, a / 2., a / 2.], [-a / 2., a / 2., 0]])
structure.append_atom(symbols=['Ga'], position=(0., 0., 0.))
structure.append_atom(symbols=['As'], position=(-a / 4., a / 4., a / 4.))
kpoints = KpointsData()
kpoints.set_kpoints_mesh([2, 2, 2])
kpoint_path = Dict(
dict={
'point_coords': {
'G': [0.0, 0.0, 0.0],
'K': [0.375, 0.375, 0.75],
'L': [0.5, 0.5, 0.5],
'U': [0.625, 0.25, 0.625],
'W': [0.5, 0.25, 0.75],
'X': [0.5, 0.0, 0.5]
},
'path': [('G', 'X'), ('X', 'W'), ('W', 'K'), ('K', 'G'), (
'G', 'L'), ('L', 'U'), ('U', 'W'), ('W', 'L'), ('L',
'K'), ('U',
'X')]
})
builder = code.get_builder()
builder.metadata.options.max_wallclock_seconds = 30 * 60 # 30 min
builder.metadata.options.resources = {"num_machines": 1}
#Two methods to define projections are available
#Method 1
projections = generate_projections(
dict(
position_cart=(1, 2, 0.5),
radial=2,
ang_mtm_l_list=2,
ang_mtm_mr_list=5,
spin=None,
#zona=1.1,
zaxis=(0, 1, 0),
xaxis=(0, 0, 1),
spin_axis=None),
structure=structure)
## Method 1bis, when you want to complete missing orbitals with random ones
## This converts instead the 'projections' OrbitalData object to a list of strings, and passes
## directly to Wannier90. DISCOURAGED: better to pass the OrbitalData object,
## that contains 'parsed' information and is easier to query, and set
## random_projections = True in the input 'settings' Dict node.
#from aiida_wannier90.io._write_win import _format_all_projections
#projections_list = List()
#projections_list.extend(_format_all_projections(projections, random_projections=True))
#projections = projections_list
## Method 2
#projections = List()
#projections.extend(['As:s','As:p'])
#projections.extend(['random','As:s'])
do_preprocess = (input_folder is None)
if not do_preprocess:
if isinstance(input_folder, FolderData):
builder.local_input_folder = input_folder
elif isinstance(input_folder, RemoteData):
builder.remote_input_folder = input_folder
else:
raise TypeError(
"Unknown type for the input_folder, it can only be a RemoteData or a FolderData"
)
builder.structure = structure
builder.projections = projections
builder.parameters = parameter
builder.kpoints = kpoints
builder.kpoint_path = kpoint_path
settings_dict = {'random_projections': True}
if do_preprocess:
settings_dict.update(
{'postproc_setup':
True}) # for setup calculation (preprocessing, -pp flag)
builder.settings = Dict(dict=settings_dict)
if submit_test:
builder.metadata.dry_run = True
builder.metadata.store_provenance = False
return builder
'path': path,
'point_coords': point_coords,
})
calc = code.new_calc()
calc.set_max_wallclock_seconds(30 * 60) # 30 min
calc.set_resources({"num_machines": 1})
#Two methods to define projections are available
#Method 1
projections = generate_projections(
dict(
position_cart=(1, 2, 0.5),
radial=2,
ang_mtm_l=2,
ang_mtm_mr=5,
spin=None,
#zona=1.1,
zaxis=(0, 1, 0),
xaxis=(0, 0, 1),
spin_axis=None),
structure=structure)
## Method 1bis, when you want to complete missing orbitals with random ones
## This converts instead the 'projections' OrbitalData object to a list of strings, and passes
## directly to Wannier90. DISCOURAGED: better to pass the OrbitalData object,
## that contains 'parsed' information and is easier to query, and set
## random_projections = True in the input 'settings' ParameterData node.
#from aiida_wannier90.io._write_win import _format_all_projections
#projections_list = List()
#projections_list.extend(_format_all_projections(projections, random_projections=True))
#projections = projections_list
