Source code for ase2sprkkr.output_files.definitions.spc

from ..output_files_definitions import OutputFileValueDefinition as V, create_output_file_definition, OutputFileDefinition
from typing import Optional
import numpy as np

from ..output_files import Arithmetic, CommonOutputFile
from ...common.grammar_types import NumpyArray, Prefixed
from ...common.generated_configuration_definitions import NumpyViewDefinition as NV
from ...visualise.plot import change_default_kwargs, colormesh, Multiplot
import matplotlib.pyplot as plt


[docs] class ARPESOutputFile(CommonOutputFile, Arithmetic):
[docs] def plot(self, layout=(2,2), figsize=(10,6), latex=True, filename:Optional[str]=None, show:Optional[bool]=None, dpi=600, **kwargs ): mp=Multiplot(layout=layout, figsize=figsize, latex=latex, **kwargs) plt.subplots_adjust(left=0.12,right=0.95,bottom=0.17,top=0.90, hspace=0.75, wspace=0.5) mp.plot(self.TOTAL) mp.plot(self.UP) mp.plot(self.DOWN) mp.plot(self.POLARIZATION) mp.finish(filename, show, dpi)
_arithmetic_values = [('RAW_DATA', (slice(None), slice(2,6)))]
[docs] def _assert_arithmetic(self, other): """ Check, that the file can be summed/subtracked from an other file """ assert np.allclose(other.ENERGY(), self.ENERGY()) assert np.allclose(other.THETA(), self.THETA())
[docs] class ARPESDefinition(OutputFileDefinition): result_class = ARPESOutputFile
[docs] def create_definition(): def plot(option, **kwargs): c = option._container kw = { 'show_zero_line' : True, 'mode' : 'from_zero', 'norm' : 'log', 'vmax' : c.TOTAL().max(), 'xlabel' : r'$k_{\parallel} $(${\rm \AA}^{-1}$)', 'ylabel' : r'$E-E_{\rm F}$ (eV)', } kw.update(kwargs) colormesh(c.K(), c.ENERGY(), option(), **kw) def i(j): return slice(None),j definition = create_output_file_definition('ARPES', [ V('NT', int), V('NP', int), V('COMMENT', Prefixed('#'), name_in_grammar=False), V('RAW_DATA', NumpyArray(written_shape=(-1,8)), name_in_grammar=False), NV('THETA', 'RAW_DATA', i(0), ('NE', 'NT')), NV('ENERGY', 'RAW_DATA', i(1), ('NE', 'NT')), NV('TOTAL', 'RAW_DATA', i(2), ('NE', 'NT'), info='Total intensity', plot=plot), NV('UP', 'RAW_DATA', i(3), ('NE', 'NT'), info='Spin up', plot=plot), NV('DOWN', 'RAW_DATA', i(4), ('NE', 'NT'), info='Spin down', plot=plot), NV('POLARIZATION', 'RAW_DATA', i(5), ('NE', 'NT'), info='Spin polarization', plot=change_default_kwargs(plot, mode = 'zero_centered', norm = 'lin', vmax = None) ), NV('K', 'RAW_DATA', i(6), ('NE', 'NT'), info='K_parallel (pi/A)'), NV('DETERMINANT', 'RAW_DATA', i(7), ('NE', 'NT')), ], cls=ARPESDefinition, info='ARPES (Angle-resolved photoemission spectroscopy) output.') return definition
definition = create_definition()