if code == "vasp":
for vr_file in filenames:
vr = BSVasprun(vr_file, parse_projected_eigen=parse_projected)
- bs = vr.get_band_structure(line_mode=True)
+ bs = vr.get_band_structure(line_mode=True, efermi="smart")
bandstructures.append(bs)
bs = get_reconstructed_band_structure(bandstructures)
elif code == "castep":
diff --git a/_modules/sumo/cli/bandstats.html b/_modules/sumo/cli/bandstats.html
index d677614..3705a06 100644
--- a/_modules/sumo/cli/bandstats.html
+++ b/_modules/sumo/cli/bandstats.html
@@ -128,24 +128,26 @@ Source code for sumo.cli.bandstats
bandstructures = []
for vr_file in filenames:
vr = BSVasprun(vr_file, parse_projected_eigen=False)
- bs = vr.get_band_structure(line_mode=True)
+ bs = vr.get_band_structure(line_mode=True, efermi="smart")
bandstructures.append(bs)
- bs = get_reconstructed_band_structure(bandstructures, force_kpath_branches=False)
+ bs, kpt_mapping = get_reconstructed_band_structure(
+ bandstructures, force_kpath_branches=True, return_forced_branch_kpt_map=True
+ )
if bs.is_metal():
logging.error("ERROR: System is metallic!")
sys.exit()
- _log_band_gap_information(bs)
+ _log_band_gap_information(bs, kpt_mapping=kpt_mapping)
vbm_data = bs.get_vbm()
cbm_data = bs.get_cbm()
logging.info("\nValence band maximum:")
- _log_band_edge_information(bs, vbm_data)
+ _log_band_edge_information(bs, vbm_data, kpt_mapping=kpt_mapping)
logging.info("\nConduction band minimum:")
- _log_band_edge_information(bs, cbm_data)
+ _log_band_edge_information(bs, cbm_data, kpt_mapping=kpt_mapping)
if parabolic:
logging.info("\nUsing parabolic fitting of the band edges")
@@ -214,11 +216,14 @@ Source code for sumo.cli.bandstats
-def _log_band_gap_information(bs):
+def _log_band_gap_information(bs, kpt_mapping=None):
"""Log data about the direct and indirect band gaps.
Args:
bs (:obj:`~pymatgen.electronic_structure.bandstructure.BandStructureSymmLine`):
+ kpt_mapping (:obj:`dict`, optional): A mapping of k-point indicies from the
+ band structure with forced branches to the original band structure.
+
"""
bg_data = bs.get_band_gap()
if not bg_data["direct"]:
@@ -234,6 +239,7 @@ Source code for sumo.cli.bandstats
direct_kpoint = bs.kpoints[direct_kindex].frac_coords
direct_kpoint = kpt_str.format(k=direct_kpoint)
eq_kpoints = bs.get_equivalent_kpoints(direct_kindex)
+ eq_kpoints = _map_kpoints(eq_kpoints, kpt_mapping)
k_indices = ", ".join(map(str, eq_kpoints))
# add 1 to band indices to be consistent with VASP band numbers.
@@ -250,7 +256,9 @@ Source code for sumo.cli.bandstats
direct_kindex = direct_data[Spin.up]["kpoint_index"]
direct_kpoint = kpt_str.format(k=bs.kpoints[direct_kindex].frac_coords)
- k_indices = ", ".join(map(str, bs.get_equivalent_kpoints(direct_kindex)))
+ eq_kpoints = bs.get_equivalent_kpoints(direct_kindex)
+ eq_kpoints = _map_kpoints(eq_kpoints, kpt_mapping)
+ k_indices = ", ".join(map(str, eq_kpoints))
b_indices = ", ".join(
[str(i + 1) for i in direct_data[Spin.up]["band_indices"]]
)
@@ -260,7 +268,7 @@ Source code for sumo.cli.bandstats
logging.info(f" Band indices: {b_indices}")
-def _log_band_edge_information(bs, edge_data):
+def _log_band_edge_information(bs, edge_data, kpt_mapping=None):
"""Log data about the valence band maximum or conduction band minimum.
Args:
@@ -268,6 +276,8 @@ Source code for sumo.cli.bandstats
The band structure.
edge_data (dict): The :obj:`dict` from ``bs.get_vbm()`` or
``bs.get_cbm()``
+ kpt_mapping (:obj:`dict`, optional): A mapping of k-point indicies from the
+ band structure with forced branches to the original band structure.
"""
if bs.is_spin_polarized:
spins = edge_data["band_index"].keys()
@@ -282,7 +292,9 @@ Source code for sumo.cli.bandstats
kpoint = edge_data["kpoint"]
kpoint_str = kpt_str.format(k=kpoint.frac_coords)
- k_indices = ", ".join(map(str, edge_data["kpoint_index"]))
+ k_indices = ", ".join(
+ map(str, _map_kpoints(edge_data["kpoint_index"], kpt_mapping))
+ )
k_degen = bs.get_kpoint_degeneracy(kpoint=kpoint.frac_coords)
if kpoint.label:
@@ -346,6 +358,13 @@ Source code for sumo.cli.bandstats
logging.info(f" {mass_type}: {eff_mass:.3f} | {band_str} | {kpoint_str}")
+def _map_kpoints(kpt_idxs, kpt_mapping):
+ """Map k-point indices to the original band structure."""
+ if not kpt_mapping:
+ return kpt_idxs
+ return sorted(set([kpt_mapping.get(k, k) for k in kpt_idxs]))
+
+
def _get_parser():
parser = argparse.ArgumentParser(
description="""
diff --git a/_modules/sumo/electronic_structure/bandstructure.html b/_modules/sumo/electronic_structure/bandstructure.html
index 9dd96e1..207a32e 100644
--- a/_modules/sumo/electronic_structure/bandstructure.html
+++ b/_modules/sumo/electronic_structure/bandstructure.html
@@ -230,7 +230,9 @@ Source code for sumo.electronic_structure.bandstructure
[docs]
-def get_reconstructed_band_structure(list_bs, efermi=None, force_kpath_branches=True):
+def get_reconstructed_band_structure(
+ list_bs, efermi=None, force_kpath_branches=True, return_forced_branch_kpt_map=False
+):
"""Combine a list of band structures into a single band structure.
This is typically very useful when you split non self consistent
@@ -250,12 +252,17 @@ Source code for sumo.electronic_structure.bandstructure
across all band structures is used.
force_kpath_branches (bool): Force a linemode band structure to contain
branches by adding repeated high-symmetry k-points in the path.
+ return_forced_branch_kpt_map (bool): If True, return a mapping of the
+ the new k-points to the original k-points.
Returns:
:obj:`pymatgen.electronic_structure.bandstructure.BandStructure` or \
:obj:`pymatgen.electronic_structure.bandstructureBandStructureSymmLine`:
A band structure object. The type depends on the type of the band
structures in ``list_bs``.
+ If return_forced_branch_kpt_map is True, then a tuple is returned
+ containing the band structure and the mapping from the new k-points
+ to the original k-points.
"""
if efermi is None:
efermi = sum(b.efermi for b in list_bs) / len(list_bs)
@@ -284,16 +291,20 @@ Source code for sumo.electronic_structure.bandstructure
structure=list_bs[0].structure,
projections=projections,
)
- if force_kpath_branches:
- return force_branches(bs)
- else:
- return bs
+ branch_bs, mapping = force_branches(bs, return_mapping=True)
+ if force_kpath_branches and return_forced_branch_kpt_map:
+ return branch_bs, mapping
+ elif force_kpath_branches:
+ return branch_bs
+ elif return_forced_branch_kpt_map:
+ return bs, mapping
+ return bs
[docs]
-def force_branches(bandstructure):
+def force_branches(bandstructure, return_mapping=False):
"""Force a linemode band structure to contain branches.
Branches give a specific portion of the path from one high-symmetry point
@@ -305,9 +316,14 @@ Source code for sumo.electronic_structure.bandstructure
Args:
bandstructure: A band structure object.
+ return_mapping: If True, return a mapping of the new k-points (with branches)
+ to the original k-points.
Returns:
- A band structure with brnaches.
+ A band structure with branches.
+ If return_forced_branch_kpt_map is True, then a tuple is returned
+ containing the band structure and the mapping from the new k-points
+ to the original k-points.
"""
kpoints = np.array([k.frac_coords for k in bandstructure.kpoints])
labels_dict = {k: v.frac_coords for k, v in bandstructure.labels_dict.items()}
@@ -318,6 +334,7 @@ Source code for sumo.electronic_structure.bandstructure
# already.
dup_ids = []
high_sym_kpoints = tuple(map(tuple, labels_dict.values()))
+ mapping = {}
for i, k in enumerate(kpoints):
dup_ids.append(i)
if (
@@ -330,6 +347,7 @@ Source code for sumo.electronic_structure.bandstructure
)
):
dup_ids.append(i)
+ mapping[len(dup_ids) - 1] = i
kpoints = kpoints[dup_ids]
@@ -340,7 +358,7 @@ Source code for sumo.electronic_structure.bandstructure
if len(bandstructure.projections) != 0:
projections[spin] = bandstructure.projections[spin][:, dup_ids]
- return type(bandstructure)(
+ bs = type(bandstructure)(
kpoints,
eigenvals,
bandstructure.lattice_rec,
@@ -348,7 +366,10 @@ Source code for sumo.electronic_structure.bandstructure
labels_dict,
structure=bandstructure.structure,
projections=projections,
- )
+ )
+ if return_mapping:
+ return bs, mapping
+ return bs
diff --git a/_modules/sumo/electronic_structure/dos.html b/_modules/sumo/electronic_structure/dos.html
index d995f1c..5f24eb5 100644
--- a/_modules/sumo/electronic_structure/dos.html
+++ b/_modules/sumo/electronic_structure/dos.html
@@ -133,7 +133,7 @@ Source code for sumo.electronic_structure.dos
else:
vr = vasprun
- band = vr.get_band_structure()
+ band = vr.get_band_structure(efermi="smart")
dos = vr.complete_dos
dos, band = _scissor_dos(dos, band, scissor)
diff --git a/searchindex.js b/searchindex.js
index b971011..343ead0 100644
--- a/searchindex.js
+++ b/searchindex.js
@@ -1 +1 @@
-Search.setIndex({"alltitles": {"Added": [[0, "added"]], "Advanced Example": [[6, "advanced-example"]], "Anisotropic Absorption": [[10, "anisotropic-absorption"]], "Basic Options": [[6, "basic-options"], [7, "basic-options"], [8, "basic-options"], [9, "basic-options"], [10, "basic-options"], [11, "basic-options"]], "Bugs reports and feature requests": [[3, "bugs-reports-and-feature-requests"]], "CASTEP": [[9, "castep"]], "Castep": [[8, "castep"]], "Change Log": [[0, null]], "Code contributions": [[3, "code-contributions"]], "Combined Band Structure and Density of States Plots": [[6, "combined-band-structure-and-density-of-states-plots"]], "Command-Line Interface": [[1, "command-line-interface"], [6, "command-line-interface"], [7, "command-line-interface"], [8, "command-line-interface"], [9, "command-line-interface"], [10, "command-line-interface"], [11, "command-line-interface"]], "Contributing": [[3, "contributing"]], "Custom Line Colours": [[8, "custom-line-colours"]], "Custom k-Point Paths": [[9, "custom-k-point-paths"]], "Customising Sumo Plots": [[1, null]], "Detailed requirements": [[3, "detailed-requirements"]], "Developer installation": [[3, "developer-installation"]], "Displaying Band Gaps": [[10, "displaying-band-gaps"]], "Documentation": [[3, "documentation"]], "Feature support for different codes": [[3, "feature-support-for-different-codes"]], "File Searching": [[6, "file-searching"], [7, "file-searching"]], "Folder Generation": [[9, "folder-generation"]], "Gallery": [[2, null]], "High-Symmetry k-Point Path": [[11, "high-symmetry-k-point-path"]], "How to cite sumo": [[3, "how-to-cite-sumo"]], "Hybrid Band Structures": [[9, "hybrid-band-structures"]], "Installation": [[3, "installation"]], "Legend Labels": [[8, "legend-labels"]], "License": [[3, "license"]], "Module contents": [[5, "module-sumo"], [12, "module-sumo.cli"], [13, "module-sumo.electronic_structure"], [14, "module-sumo.phonon"], [15, "module-sumo.plotting"], [16, "module-sumo.symmetry"]], "Named Arguments": [[6, "named-arguments"], [7, "named-arguments"], [8, "named-arguments"], [9, "named-arguments"], [10, "named-arguments"], [11, "named-arguments"]], "Other codes": [[9, "other-codes"]], "Plotting Multiple Spectra": [[10, "plotting-multiple-spectra"]], "Positional Arguments": [[10, "positional-arguments"]], "Projected Band Structures": [[6, "projected-band-structures"]], "Python API": [[1, "python-api"]], "Questaal": [[6, "questaal"], [8, "questaal"], [9, "questaal"], [10, "questaal"]], "Selective Plotting of Specific Orbitals and Atoms": [[8, "selective-plotting-of-specific-orbitals-and-atoms"]], "Submodules": [[12, "submodules"], [13, "submodules"], [14, "submodules"], [15, "submodules"], [16, "submodules"]], "Subpackages": [[5, "subpackages"]], "Subplots": [[8, "subplots"]], "Sumo": [[3, null]], "Supercell Size": [[11, "supercell-size"]], "Supported Inputs": [[11, "supported-inputs"]], "Table of Contents": [[1, "table-of-contents"], [6, "table-of-contents"], [7, "table-of-contents"], [8, "table-of-contents"], [9, "table-of-contents"], [10, "table-of-contents"], [11, "table-of-contents"]], "Tests": [[3, "tests"]], "Todo": [[12, "id1"], [12, "id2"], [12, "id3"], [12, "id4"], [12, "id9"], [13, "id1"], [13, "id2"]], "Tutorials": [[17, null]], "Usage": [[3, "usage"], [6, "usage"], [7, "usage"], [8, "usage"], [9, "usage"], [10, "usage"], [11, "usage"]], "Using matplotlib in-built style sheets": [[1, "using-matplotlib-in-built-style-sheets"]], "sumo": [[4, null]], "sumo package": [[5, null]], "sumo-bandplot": [[2, "sumo-bandplot"], [6, null]], "sumo-bandstats": [[7, null]], "sumo-dosplot": [[2, "sumo-dosplot"], [8, null]], "sumo-kgen": [[9, null]], "sumo-optplot": [[2, "sumo-optplot"], [10, null]], "sumo-phonon-bandplot": [[2, "sumo-phonon-bandplot"], [11, null]], "sumo.cli package": [[12, null]], "sumo.cli.bandplot module": [[12, "module-sumo.cli.bandplot"]], "sumo.cli.bandstats module": [[12, "module-sumo.cli.bandstats"]], 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"get_pdos() (in module sumo.electronic_structure.dos)": [[13, "sumo.electronic_structure.dos.get_pdos", false]], "get_plot() (sumo.plotting.bs_plotter.sbsplotter method)": [[15, "sumo.plotting.bs_plotter.SBSPlotter.get_plot", false]], "get_plot() (sumo.plotting.dos_plotter.sdosplotter method)": [[15, "sumo.plotting.dos_plotter.SDOSPlotter.get_plot", false]], "get_plot() (sumo.plotting.optics_plotter.sopticsplotter method)": [[15, "sumo.plotting.optics_plotter.SOpticsPlotter.get_plot", false]], "get_plot() (sumo.plotting.phonon_bs_plotter.sphononbsplotter method)": [[15, "sumo.plotting.phonon_bs_plotter.SPhononBSPlotter.get_plot", false]], "get_projected_plot() (sumo.plotting.bs_plotter.sbsplotter method)": [[15, "sumo.plotting.bs_plotter.SBSPlotter.get_projected_plot", false]], "get_projections() (in module sumo.electronic_structure.bandstructure)": [[13, "sumo.electronic_structure.bandstructure.get_projections", false]], "get_projections_by_branches() (in module sumo.electronic_structure.bandstructure)": [[13, "sumo.electronic_structure.bandstructure.get_projections_by_branches", false]], "get_reconstructed_band_structure() (in module sumo.electronic_structure.bandstructure)": [[13, "sumo.electronic_structure.bandstructure.get_reconstructed_band_structure", false]], "kgen() (in module sumo.cli.kgen)": [[12, "sumo.cli.kgen.kgen", false]], "kkr() (in module sumo.electronic_structure.optics)": [[13, "sumo.electronic_structure.optics.kkr", false]], "kpath (class in sumo.symmetry.kpath)": [[16, "sumo.symmetry.kpath.Kpath", false]], "kpath_from_seekpath() (sumo.symmetry.seekpath_kpath.seekpathkpath class method)": [[16, "sumo.symmetry.seekpath_kpath.SeekpathKpath.kpath_from_seekpath", false]], "kpoints (sumo.symmetry.brad_crack_kpath.bradcrackkpath property)": [[16, "sumo.symmetry.brad_crack_kpath.BradCrackKpath.kpoints", false]], "kpoints (sumo.symmetry.custom_kpath.customkpath property)": [[16, "sumo.symmetry.custom_kpath.CustomKpath.kpoints", false]], "kpoints (sumo.symmetry.kpath.kpath property)": [[16, "sumo.symmetry.kpath.Kpath.kpoints", false]], "kpoints (sumo.symmetry.pymatgen_kpath.pymatgenkpath property)": [[16, "sumo.symmetry.pymatgen_kpath.PymatgenKpath.kpoints", false]], "kpoints (sumo.symmetry.seekpath_kpath.seekpathkpath property)": [[16, "sumo.symmetry.seekpath_kpath.SeekpathKpath.kpoints", false]], "lattice_type (sumo.symmetry.brad_crack_kpath.bradcrackkpath property)": [[16, "sumo.symmetry.brad_crack_kpath.BradCrackKpath.lattice_type", false]], "lattice_type (sumo.symmetry.custom_kpath.customkpath property)": [[16, "sumo.symmetry.custom_kpath.CustomKpath.lattice_type", false]], "lattice_type (sumo.symmetry.kpath.kpath property)": [[16, "sumo.symmetry.kpath.Kpath.lattice_type", false]], "lattice_type (sumo.symmetry.pymatgen_kpath.pymatgenkpath property)": [[16, "sumo.symmetry.pymatgen_kpath.PymatgenKpath.lattice_type", false]], "lattice_type (sumo.symmetry.seekpath_kpath.seekpathkpath property)": [[16, "sumo.symmetry.seekpath_kpath.SeekpathKpath.lattice_type", false]], "load_dos() (in module sumo.electronic_structure.dos)": [[13, "sumo.electronic_structure.dos.load_dos", false]], "load_phonopy() (in module sumo.phonon.phonopy)": [[14, "sumo.phonon.phonopy.load_phonopy", false]], "module": [[5, "module-sumo", false], [12, "module-sumo.cli", false], [12, "module-sumo.cli.bandplot", false], [12, "module-sumo.cli.bandstats", false], [12, "module-sumo.cli.dosplot", false], [12, "module-sumo.cli.kgen", false], [12, "module-sumo.cli.optplot", false], [12, "module-sumo.cli.phonon_bandplot", false], [13, "module-sumo.electronic_structure", false], [13, "module-sumo.electronic_structure.bandstructure", false], [13, "module-sumo.electronic_structure.dos", false], [13, "module-sumo.electronic_structure.effective_mass", false], [13, "module-sumo.electronic_structure.optics", false], [14, "module-sumo.phonon", false], [14, "module-sumo.phonon.phonopy", false], [15, "module-sumo.plotting", false], [15, "module-sumo.plotting.bs_plotter", false], [15, "module-sumo.plotting.dos_plotter", false], [15, "module-sumo.plotting.optics_plotter", false], [15, "module-sumo.plotting.phonon_bs_plotter", false], [16, "module-sumo.symmetry", false], [16, "module-sumo.symmetry.brad_crack_kpath", false], [16, "module-sumo.symmetry.custom_kpath", false], [16, "module-sumo.symmetry.kpath", false], [16, "module-sumo.symmetry.kpoints", false], [16, "module-sumo.symmetry.pymatgen_kpath", false], [16, "module-sumo.symmetry.seekpath_kpath", false]], "optplot() (in module sumo.cli.optplot)": [[12, "sumo.cli.optplot.optplot", false]], "path (sumo.symmetry.brad_crack_kpath.bradcrackkpath property)": [[16, "sumo.symmetry.brad_crack_kpath.BradCrackKpath.path", false]], "path (sumo.symmetry.custom_kpath.customkpath property)": [[16, "sumo.symmetry.custom_kpath.CustomKpath.path", false]], "path (sumo.symmetry.kpath.kpath property)": [[16, "sumo.symmetry.kpath.Kpath.path", false]], "path (sumo.symmetry.pymatgen_kpath.pymatgenkpath property)": [[16, "sumo.symmetry.pymatgen_kpath.PymatgenKpath.path", false]], "path (sumo.symmetry.seekpath_kpath.seekpathkpath property)": [[16, "sumo.symmetry.seekpath_kpath.SeekpathKpath.path", false]], "path_string (sumo.symmetry.brad_crack_kpath.bradcrackkpath property)": [[16, "sumo.symmetry.brad_crack_kpath.BradCrackKpath.path_string", false]], "path_string (sumo.symmetry.custom_kpath.customkpath property)": [[16, "sumo.symmetry.custom_kpath.CustomKpath.path_string", false]], "path_string (sumo.symmetry.kpath.kpath property)": [[16, "sumo.symmetry.kpath.Kpath.path_string", false]], "path_string (sumo.symmetry.pymatgen_kpath.pymatgenkpath property)": [[16, "sumo.symmetry.pymatgen_kpath.PymatgenKpath.path_string", false]], "path_string (sumo.symmetry.seekpath_kpath.seekpathkpath property)": [[16, "sumo.symmetry.seekpath_kpath.SeekpathKpath.path_string", false]], "phonon_bandplot() (in module sumo.cli.phonon_bandplot)": [[12, "sumo.cli.phonon_bandplot.phonon_bandplot", false]], "power_tick() (in module sumo.plotting)": [[15, "sumo.plotting.power_tick", false]], "pretty_plot() (in module sumo.plotting)": [[15, "sumo.plotting.pretty_plot", false]], "pretty_subplot() (in module sumo.plotting)": [[15, "sumo.plotting.pretty_subplot", false]], "prim (sumo.symmetry.brad_crack_kpath.bradcrackkpath attribute)": [[16, "sumo.symmetry.brad_crack_kpath.BradCrackKpath.prim", false]], "prim (sumo.symmetry.custom_kpath.customkpath attribute)": [[16, "sumo.symmetry.custom_kpath.CustomKpath.prim", false]], "prim (sumo.symmetry.kpath.kpath attribute)": [[16, "sumo.symmetry.kpath.Kpath.prim", false]], "prim (sumo.symmetry.pymatgen_kpath.pymatgenkpath attribute)": [[16, "sumo.symmetry.pymatgen_kpath.PymatgenKpath.prim", false]], "prim (sumo.symmetry.seekpath_kpath.seekpathkpath attribute)": [[16, "sumo.symmetry.seekpath_kpath.SeekpathKpath.prim", false]], "pymatgenkpath (class in sumo.symmetry.pymatgen_kpath)": [[16, "sumo.symmetry.pymatgen_kpath.PymatgenKpath", false]], "save_data_files() (in module sumo.cli.bandplot)": [[12, "sumo.cli.bandplot.save_data_files", false]], "save_data_files() (in module sumo.cli.phonon_bandplot)": [[12, "sumo.cli.phonon_bandplot.save_data_files", false]], "sbsplotter (class in sumo.plotting.bs_plotter)": [[15, "sumo.plotting.bs_plotter.SBSPlotter", false]], "sdosplotter (class in sumo.plotting.dos_plotter)": [[15, "sumo.plotting.dos_plotter.SDOSPlotter", false]], "seekpathkpath (class in sumo.symmetry.seekpath_kpath)": [[16, "sumo.symmetry.seekpath_kpath.SeekpathKpath", false]], "sopticsplotter (class in sumo.plotting.optics_plotter)": [[15, "sumo.plotting.optics_plotter.SOpticsPlotter", false]], "sort_orbitals() (in module sumo.electronic_structure.dos)": [[13, "sumo.electronic_structure.dos.sort_orbitals", false]], "spg_number (sumo.symmetry.brad_crack_kpath.bradcrackkpath property)": [[16, "sumo.symmetry.brad_crack_kpath.BradCrackKpath.spg_number", false]], "spg_number (sumo.symmetry.custom_kpath.customkpath property)": [[16, "sumo.symmetry.custom_kpath.CustomKpath.spg_number", false]], "spg_number (sumo.symmetry.kpath.kpath property)": [[16, "sumo.symmetry.kpath.Kpath.spg_number", false]], "spg_number (sumo.symmetry.pymatgen_kpath.pymatgenkpath property)": [[16, "sumo.symmetry.pymatgen_kpath.PymatgenKpath.spg_number", false]], "spg_number (sumo.symmetry.seekpath_kpath.seekpathkpath property)": [[16, "sumo.symmetry.seekpath_kpath.SeekpathKpath.spg_number", false]], "spg_symbol (sumo.symmetry.brad_crack_kpath.bradcrackkpath property)": [[16, "sumo.symmetry.brad_crack_kpath.BradCrackKpath.spg_symbol", false]], "spg_symbol (sumo.symmetry.custom_kpath.customkpath property)": [[16, "sumo.symmetry.custom_kpath.CustomKpath.spg_symbol", false]], "spg_symbol (sumo.symmetry.kpath.kpath property)": [[16, "sumo.symmetry.kpath.Kpath.spg_symbol", false]], "spg_symbol (sumo.symmetry.pymatgen_kpath.pymatgenkpath property)": [[16, "sumo.symmetry.pymatgen_kpath.PymatgenKpath.spg_symbol", false]], "spg_symbol (sumo.symmetry.seekpath_kpath.seekpathkpath property)": [[16, "sumo.symmetry.seekpath_kpath.SeekpathKpath.spg_symbol", false]], "sphononbsplotter (class in sumo.plotting.phonon_bs_plotter)": [[15, "sumo.plotting.phonon_bs_plotter.SPhononBSPlotter", false]], "string_to_spin() (in module sumo.electronic_structure.bandstructure)": [[13, "sumo.electronic_structure.bandstructure.string_to_spin", false]], "styled_plot() (in module sumo.plotting)": [[15, "sumo.plotting.styled_plot", false]], "sumo": [[5, "module-sumo", false]], "sumo.cli": [[12, "module-sumo.cli", false]], "sumo.cli.bandplot": [[12, "module-sumo.cli.bandplot", false]], "sumo.cli.bandstats": [[12, "module-sumo.cli.bandstats", false]], "sumo.cli.dosplot": [[12, "module-sumo.cli.dosplot", false]], "sumo.cli.kgen": [[12, "module-sumo.cli.kgen", false]], "sumo.cli.optplot": [[12, "module-sumo.cli.optplot", false]], "sumo.cli.phonon_bandplot": [[12, 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"sumo.symmetry.custom_kpath.CustomKpath", false]], "dos_plot_data() (sumo.plotting.dos_plotter.sdosplotter method)": [[15, "sumo.plotting.dos_plotter.SDOSPlotter.dos_plot_data", false]], "dosplot() (in module sumo.cli.dosplot)": [[12, "sumo.cli.dosplot.dosplot", false]], "draw_themed_line() (in module sumo.plotting)": [[15, "sumo.plotting.draw_themed_line", false]], "ev_to_nm() (in module sumo.plotting.optics_plotter)": [[15, "sumo.plotting.optics_plotter.ev_to_nm", false]], "find_vasprun_files() (in module sumo.cli.bandplot)": [[12, "sumo.cli.bandplot.find_vasprun_files", false]], "fit_effective_mass() (in module sumo.electronic_structure.effective_mass)": [[13, "sumo.electronic_structure.effective_mass.fit_effective_mass", false]], "force_branches() (in module sumo.electronic_structure.bandstructure)": [[13, "sumo.electronic_structure.bandstructure.force_branches", false]], "get_cached_colour() (in module sumo.plotting.dos_plotter)": [[15, "sumo.plotting.dos_plotter.get_cached_colour", false]], "get_element_pdos() (in module sumo.electronic_structure.dos)": [[13, "sumo.electronic_structure.dos.get_element_pdos", false]], "get_fitting_data() (in module sumo.electronic_structure.effective_mass)": [[13, "sumo.electronic_structure.effective_mass.get_fitting_data", false]], "get_interpolated_colors() (in module sumo.plotting)": [[15, "sumo.plotting.get_interpolated_colors", false]], "get_kpoints() (sumo.symmetry.brad_crack_kpath.bradcrackkpath method)": [[16, "sumo.symmetry.brad_crack_kpath.BradCrackKpath.get_kpoints", false]], "get_kpoints() (sumo.symmetry.custom_kpath.customkpath method)": [[16, "sumo.symmetry.custom_kpath.CustomKpath.get_kpoints", false]], "get_kpoints() (sumo.symmetry.kpath.kpath method)": [[16, "sumo.symmetry.kpath.Kpath.get_kpoints", false]], "get_kpoints() (sumo.symmetry.pymatgen_kpath.pymatgenkpath method)": [[16, "sumo.symmetry.pymatgen_kpath.PymatgenKpath.get_kpoints", false]], "get_kpoints() (sumo.symmetry.seekpath_kpath.seekpathkpath method)": [[16, "sumo.symmetry.seekpath_kpath.SeekpathKpath.get_kpoints", false]], "get_lattice_type() (sumo.symmetry.brad_crack_kpath.bradcrackkpath static method)": [[16, "sumo.symmetry.brad_crack_kpath.BradCrackKpath.get_lattice_type", false]], "get_lattice_type() (sumo.symmetry.custom_kpath.customkpath static method)": [[16, "sumo.symmetry.custom_kpath.CustomKpath.get_lattice_type", false]], "get_lattice_type() (sumo.symmetry.kpath.kpath static method)": [[16, "sumo.symmetry.kpath.Kpath.get_lattice_type", false]], "get_lattice_type() (sumo.symmetry.pymatgen_kpath.pymatgenkpath static method)": [[16, "sumo.symmetry.pymatgen_kpath.PymatgenKpath.get_lattice_type", false]], "get_lattice_type() (sumo.symmetry.seekpath_kpath.seekpathkpath static method)": [[16, "sumo.symmetry.seekpath_kpath.SeekpathKpath.get_lattice_type", false]], "get_path_data() (in module sumo.symmetry.kpoints)": [[16, "sumo.symmetry.kpoints.get_path_data", false]], "get_pdos() (in module sumo.electronic_structure.dos)": [[13, "sumo.electronic_structure.dos.get_pdos", false]], "get_plot() (sumo.plotting.bs_plotter.sbsplotter method)": [[15, "sumo.plotting.bs_plotter.SBSPlotter.get_plot", false]], "get_plot() (sumo.plotting.dos_plotter.sdosplotter method)": [[15, "sumo.plotting.dos_plotter.SDOSPlotter.get_plot", false]], "get_plot() (sumo.plotting.optics_plotter.sopticsplotter method)": [[15, "sumo.plotting.optics_plotter.SOpticsPlotter.get_plot", false]], "get_plot() (sumo.plotting.phonon_bs_plotter.sphononbsplotter method)": [[15, "sumo.plotting.phonon_bs_plotter.SPhononBSPlotter.get_plot", false]], "get_projected_plot() (sumo.plotting.bs_plotter.sbsplotter method)": [[15, "sumo.plotting.bs_plotter.SBSPlotter.get_projected_plot", false]], "get_projections() (in module sumo.electronic_structure.bandstructure)": [[13, "sumo.electronic_structure.bandstructure.get_projections", false]], "get_projections_by_branches() (in module sumo.electronic_structure.bandstructure)": [[13, "sumo.electronic_structure.bandstructure.get_projections_by_branches", false]], "get_reconstructed_band_structure() (in module sumo.electronic_structure.bandstructure)": [[13, "sumo.electronic_structure.bandstructure.get_reconstructed_band_structure", false]], "kgen() (in module sumo.cli.kgen)": [[12, "sumo.cli.kgen.kgen", false]], "kkr() (in module sumo.electronic_structure.optics)": [[13, "sumo.electronic_structure.optics.kkr", false]], "kpath (class in sumo.symmetry.kpath)": [[16, "sumo.symmetry.kpath.Kpath", false]], "kpath_from_seekpath() (sumo.symmetry.seekpath_kpath.seekpathkpath class method)": [[16, "sumo.symmetry.seekpath_kpath.SeekpathKpath.kpath_from_seekpath", false]], "kpoints (sumo.symmetry.brad_crack_kpath.bradcrackkpath property)": [[16, "sumo.symmetry.brad_crack_kpath.BradCrackKpath.kpoints", false]], "kpoints (sumo.symmetry.custom_kpath.customkpath property)": [[16, "sumo.symmetry.custom_kpath.CustomKpath.kpoints", false]], "kpoints (sumo.symmetry.kpath.kpath property)": [[16, "sumo.symmetry.kpath.Kpath.kpoints", false]], "kpoints (sumo.symmetry.pymatgen_kpath.pymatgenkpath property)": [[16, "sumo.symmetry.pymatgen_kpath.PymatgenKpath.kpoints", false]], "kpoints (sumo.symmetry.seekpath_kpath.seekpathkpath property)": [[16, "sumo.symmetry.seekpath_kpath.SeekpathKpath.kpoints", false]], "lattice_type (sumo.symmetry.brad_crack_kpath.bradcrackkpath property)": [[16, "sumo.symmetry.brad_crack_kpath.BradCrackKpath.lattice_type", false]], "lattice_type (sumo.symmetry.custom_kpath.customkpath property)": [[16, "sumo.symmetry.custom_kpath.CustomKpath.lattice_type", false]], "lattice_type (sumo.symmetry.kpath.kpath property)": [[16, "sumo.symmetry.kpath.Kpath.lattice_type", false]], "lattice_type (sumo.symmetry.pymatgen_kpath.pymatgenkpath property)": [[16, "sumo.symmetry.pymatgen_kpath.PymatgenKpath.lattice_type", false]], "lattice_type (sumo.symmetry.seekpath_kpath.seekpathkpath property)": [[16, "sumo.symmetry.seekpath_kpath.SeekpathKpath.lattice_type", false]], "load_dos() (in module sumo.electronic_structure.dos)": [[13, "sumo.electronic_structure.dos.load_dos", false]], "load_phonopy() (in module sumo.phonon.phonopy)": [[14, "sumo.phonon.phonopy.load_phonopy", false]], "module": [[5, "module-sumo", false], [12, "module-sumo.cli", false], [12, "module-sumo.cli.bandplot", false], [12, "module-sumo.cli.bandstats", false], [12, "module-sumo.cli.dosplot", false], [12, "module-sumo.cli.kgen", false], [12, "module-sumo.cli.optplot", false], [12, "module-sumo.cli.phonon_bandplot", false], [13, "module-sumo.electronic_structure", false], [13, "module-sumo.electronic_structure.bandstructure", false], [13, "module-sumo.electronic_structure.dos", false], [13, "module-sumo.electronic_structure.effective_mass", false], [13, "module-sumo.electronic_structure.optics", false], [14, "module-sumo.phonon", false], [14, "module-sumo.phonon.phonopy", false], [15, "module-sumo.plotting", false], [15, "module-sumo.plotting.bs_plotter", false], [15, "module-sumo.plotting.dos_plotter", false], [15, "module-sumo.plotting.optics_plotter", false], [15, "module-sumo.plotting.phonon_bs_plotter", false], [16, "module-sumo.symmetry", false], [16, "module-sumo.symmetry.brad_crack_kpath", false], [16, "module-sumo.symmetry.custom_kpath", false], [16, "module-sumo.symmetry.kpath", false], [16, "module-sumo.symmetry.kpoints", false], [16, "module-sumo.symmetry.pymatgen_kpath", false], [16, "module-sumo.symmetry.seekpath_kpath", false]], "optplot() (in module sumo.cli.optplot)": [[12, "sumo.cli.optplot.optplot", false]], "path (sumo.symmetry.brad_crack_kpath.bradcrackkpath property)": [[16, "sumo.symmetry.brad_crack_kpath.BradCrackKpath.path", false]], "path (sumo.symmetry.custom_kpath.customkpath property)": [[16, "sumo.symmetry.custom_kpath.CustomKpath.path", false]], "path (sumo.symmetry.kpath.kpath property)": [[16, "sumo.symmetry.kpath.Kpath.path", false]], "path (sumo.symmetry.pymatgen_kpath.pymatgenkpath property)": [[16, "sumo.symmetry.pymatgen_kpath.PymatgenKpath.path", false]], "path (sumo.symmetry.seekpath_kpath.seekpathkpath property)": [[16, "sumo.symmetry.seekpath_kpath.SeekpathKpath.path", false]], "path_string (sumo.symmetry.brad_crack_kpath.bradcrackkpath property)": [[16, "sumo.symmetry.brad_crack_kpath.BradCrackKpath.path_string", false]], "path_string (sumo.symmetry.custom_kpath.customkpath property)": [[16, "sumo.symmetry.custom_kpath.CustomKpath.path_string", false]], "path_string (sumo.symmetry.kpath.kpath property)": [[16, "sumo.symmetry.kpath.Kpath.path_string", false]], "path_string (sumo.symmetry.pymatgen_kpath.pymatgenkpath property)": [[16, "sumo.symmetry.pymatgen_kpath.PymatgenKpath.path_string", false]], "path_string (sumo.symmetry.seekpath_kpath.seekpathkpath property)": [[16, "sumo.symmetry.seekpath_kpath.SeekpathKpath.path_string", false]], "phonon_bandplot() (in module sumo.cli.phonon_bandplot)": [[12, "sumo.cli.phonon_bandplot.phonon_bandplot", false]], "power_tick() (in module sumo.plotting)": [[15, "sumo.plotting.power_tick", false]], "pretty_plot() (in module sumo.plotting)": [[15, "sumo.plotting.pretty_plot", false]], "pretty_subplot() (in module sumo.plotting)": [[15, "sumo.plotting.pretty_subplot", false]], "prim (sumo.symmetry.brad_crack_kpath.bradcrackkpath attribute)": [[16, "sumo.symmetry.brad_crack_kpath.BradCrackKpath.prim", false]], "prim (sumo.symmetry.custom_kpath.customkpath attribute)": [[16, "sumo.symmetry.custom_kpath.CustomKpath.prim", false]], "prim (sumo.symmetry.kpath.kpath attribute)": [[16, "sumo.symmetry.kpath.Kpath.prim", false]], "prim (sumo.symmetry.pymatgen_kpath.pymatgenkpath attribute)": [[16, "sumo.symmetry.pymatgen_kpath.PymatgenKpath.prim", false]], "prim (sumo.symmetry.seekpath_kpath.seekpathkpath attribute)": [[16, "sumo.symmetry.seekpath_kpath.SeekpathKpath.prim", false]], "pymatgenkpath (class in sumo.symmetry.pymatgen_kpath)": [[16, "sumo.symmetry.pymatgen_kpath.PymatgenKpath", false]], "save_data_files() (in module sumo.cli.bandplot)": [[12, "sumo.cli.bandplot.save_data_files", false]], "save_data_files() (in module sumo.cli.phonon_bandplot)": [[12, "sumo.cli.phonon_bandplot.save_data_files", false]], "sbsplotter (class in sumo.plotting.bs_plotter)": [[15, "sumo.plotting.bs_plotter.SBSPlotter", false]], "sdosplotter (class in sumo.plotting.dos_plotter)": [[15, "sumo.plotting.dos_plotter.SDOSPlotter", false]], "seekpathkpath (class in sumo.symmetry.seekpath_kpath)": [[16, "sumo.symmetry.seekpath_kpath.SeekpathKpath", false]], "sopticsplotter (class in sumo.plotting.optics_plotter)": [[15, "sumo.plotting.optics_plotter.SOpticsPlotter", false]], "sort_orbitals() (in module sumo.electronic_structure.dos)": [[13, "sumo.electronic_structure.dos.sort_orbitals", false]], "spg_number (sumo.symmetry.brad_crack_kpath.bradcrackkpath property)": [[16, "sumo.symmetry.brad_crack_kpath.BradCrackKpath.spg_number", false]], "spg_number (sumo.symmetry.custom_kpath.customkpath property)": [[16, "sumo.symmetry.custom_kpath.CustomKpath.spg_number", false]], "spg_number (sumo.symmetry.kpath.kpath property)": [[16, "sumo.symmetry.kpath.Kpath.spg_number", false]], "spg_number (sumo.symmetry.pymatgen_kpath.pymatgenkpath property)": [[16, "sumo.symmetry.pymatgen_kpath.PymatgenKpath.spg_number", false]], "spg_number (sumo.symmetry.seekpath_kpath.seekpathkpath property)": [[16, "sumo.symmetry.seekpath_kpath.SeekpathKpath.spg_number", false]], "spg_symbol (sumo.symmetry.brad_crack_kpath.bradcrackkpath property)": [[16, "sumo.symmetry.brad_crack_kpath.BradCrackKpath.spg_symbol", false]], "spg_symbol (sumo.symmetry.custom_kpath.customkpath property)": [[16, "sumo.symmetry.custom_kpath.CustomKpath.spg_symbol", false]], "spg_symbol (sumo.symmetry.kpath.kpath property)": [[16, "sumo.symmetry.kpath.Kpath.spg_symbol", false]], "spg_symbol (sumo.symmetry.pymatgen_kpath.pymatgenkpath property)": [[16, "sumo.symmetry.pymatgen_kpath.PymatgenKpath.spg_symbol", false]], "spg_symbol (sumo.symmetry.seekpath_kpath.seekpathkpath property)": [[16, "sumo.symmetry.seekpath_kpath.SeekpathKpath.spg_symbol", false]], "sphononbsplotter (class in sumo.plotting.phonon_bs_plotter)": [[15, "sumo.plotting.phonon_bs_plotter.SPhononBSPlotter", false]], "string_to_spin() (in module sumo.electronic_structure.bandstructure)": [[13, "sumo.electronic_structure.bandstructure.string_to_spin", false]], "styled_plot() (in module sumo.plotting)": [[15, "sumo.plotting.styled_plot", false]], "sumo": [[5, "module-sumo", false]], "sumo.cli": [[12, "module-sumo.cli", false]], "sumo.cli.bandplot": [[12, "module-sumo.cli.bandplot", false]], "sumo.cli.bandstats": [[12, "module-sumo.cli.bandstats", false]], "sumo.cli.dosplot": [[12, "module-sumo.cli.dosplot", false]], "sumo.cli.kgen": [[12, "module-sumo.cli.kgen", false]], "sumo.cli.optplot": [[12, "module-sumo.cli.optplot", false]], "sumo.cli.phonon_bandplot": [[12, 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"via": [3, 6, 8, 9, 10, 11], "visibl": 12, "visit": 16, "visualis": 12, "vnit": 9, "w": 16, "wa": [0, 12, 14], "wai": [1, 10, 11, 12, 15, 17], "walltim": 9, "want": [1, 13], "wavelength": [12, 15], "we": [1, 3, 6, 7, 8, 9, 10, 11], "web": 11, "websit": 1, "weight": [9, 12, 15], "welcom": 3, "well": 3, "were": 11, "what": [1, 8], "when": [0, 1, 3, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16], "where": [0, 6, 8, 9, 11, 12, 13, 15, 16], "wherea": 7, "whether": [0, 12, 15, 16], "which": [0, 1, 3, 6, 7, 8, 9, 10, 12, 13, 15], "while": [3, 8], "wider": 3, "width": [1, 6, 8, 10, 11, 12, 15], "window": 8, "wish": [8, 9], "within": [12, 15], "without": [0, 13], "work": [0, 3, 6, 7, 9, 16], "workflow": [3, 8], "would": [0, 3, 6, 8, 11, 12, 13, 16], "wrapper": 12, "write": [9, 11, 12, 13, 14], "write_fc": 14, "write_fil": [5, 13], "written": [0, 3, 6, 8, 9, 10, 11, 12, 14], "x": [0, 1, 7, 8, 9, 10, 11, 12, 13, 15, 16], "xing": 0, "xlabel": [8, 12, 15], "xmax": [8, 10, 12, 15], "xmin": [8, 10, 12, 15], "xml": [6, 7, 8, 10, 12, 13], "xtick": 1, "xx": 13, "xy": 13, "xyz": [6, 12, 15], "xz": 13, "y": [0, 3, 6, 8, 9, 10, 11, 12, 15, 16], "yaml": [0, 11, 12], "yaud": 0, "ylabel": [6, 8, 12, 15], "ymax": [6, 10, 11, 12, 15], "ymin": [6, 10, 11, 12, 15], "you": [0, 1, 3, 6, 8, 9, 12, 13, 15], "your": [1, 3, 8, 9], "yscale": [8, 12, 15], "ytick": 0, "yw": 0, "ywf": 0, "yx": 13, "yy": 13, "yz": 13, "z": [0, 10, 12, 16], "zero": [0, 6, 8, 9, 12, 13, 15], "zero_energi": [6, 8, 12, 15], "zero_lin": [12, 15], "zero_to_efermi": [13, 15], "zhu": 0, "zhubonan": 0, "zn": [6, 13], "zno": 9, "zone": [3, 12, 16], "zx": 13, "zy": 13, "zz": 13}, "titles": ["Change Log", "Customising Sumo Plots", "Gallery", "Sumo", "sumo", "sumo package", "sumo-bandplot", "sumo-bandstats", "sumo-dosplot", "sumo-kgen", "sumo-optplot", "sumo-phonon-bandplot", "sumo.cli package", "sumo.electronic_structure package", "sumo.phonon package", "sumo.plotting package", "sumo.symmetry package", "Tutorials"], "titleterms": {"0": 0, 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\ No newline at end of file
diff --git a/sumo-optplot.html b/sumo-optplot.html
index c98113e..547446a 100644
--- a/sumo-optplot.html
+++ b/sumo-optplot.html
@@ -167,7 +167,7 @@ Command-Line InterfacePositional Arguments¶
- M
-Possible choices: loss, absorption, n_real, n_imag, eps_imag, eps_real
+Possible choices: n_real, n_imag, eps_imag, loss, absorption, eps_real
Optical properties to plot. Multiple choices will be displayed as subplots. Accepted values: “absorption” (optical absorption over distance), “loss” (energy-loss function -Im(1/eps)), “eps_real” and “eps_imag” (real and imaginary parts of the dielectric function), “n_real” (real part of complex refractive index)”n_imag” (imaginary part of RI, also known as the extinction coefficient kappa.)
Default: “absorption”
Submodulesint, optional) – The dots-per-inch (pixel density) for
the image.
-
plt (matplotlib.pyplot, optional) – A
-matplotlib.pyplot object to use for plotting.
plt (matplotlib.pyplot, optional) – A
+matplotlib.pyplot object to use for plotting.
fonts (list, optional) – Fonts to use in the plot. Can be a
a single font, specified as a str, or several fonts,
specified as a list of str.
Submodulesint, optional) – The dots-per-inch (pixel density) for
the image.
-
plt (matplotlib.pyplot, optional) – A
-matplotlib.pyplot object to use for plotting.
plt (matplotlib.pyplot, optional) – A
+matplotlib.pyplot object to use for plotting.
fonts (list, optional) – Fonts to use in the plot. Can be a
a single font, specified as a str, or several fonts,
specified as a list of str.
Submodulesint, optional) – The dots-per-inch (pixel density) for
the image.
-
plt (matplotlib.pyplot, optional) – A
-matplotlib.pyplot object to use for plotting.
plt (matplotlib.pyplot, optional) – A
+matplotlib.pyplot object to use for plotting.
fonts (list, optional) – Fonts to use in the plot. Can be a
a single font, specified as a str, or several fonts,
specified as a list of str.
Submodulesint, optional) – The dots-per-inch (pixel density) for
the image.
-
plt (matplotlib.pyplot, optional) – A
-matplotlib.pyplot object to use for plotting.
plt (matplotlib.pyplot, optional) – A
+matplotlib.pyplot object to use for plotting.
fonts (list, optional) – Fonts to use in the plot. Can be a
a single font, specified as a str, or several fonts,
specified as a list of str.
Submodules
-
-sumo.electronic_structure.bandstructure.force_branches(bandstructure)[source]¶
+sumo.electronic_structure.bandstructure.force_branches(bandstructure, return_mapping=False)[source]¶
Force a linemode band structure to contain branches.
Branches give a specific portion of the path from one high-symmetry point
to another. Branches are required for the plotting methods to function correctly.
@@ -63,10 +63,17 @@
Submodules
- Parameters:
-bandstructure – A band structure object.
+
+bandstructure – A band structure object.
return_mapping – If True, return a mapping of the new k-points (with branches)
+to the original k-points.
- Returns:
-A band structure with brnaches.
+A band structure with branches.
+If return_forced_branch_kpt_map is True, then a tuple is returned
+containing the band structure and the mapping from the new k-points
+to the original k-points.
@@ -208,7 +215,7 @@ Submodules
-sumo.electronic_structure.bandstructure.get_reconstructed_band_structure(list_bs, efermi=None, force_kpath_branches=True)[source]¶
+sumo.electronic_structure.bandstructure.get_reconstructed_band_structure(list_bs, efermi=None, force_kpath_branches=True, return_forced_branch_kpt_map=False)[source]¶
Combine a list of band structures into a single band structure.
This is typically very useful when you split non self consistent
band structure runs in several independent jobs and want to merge back
@@ -224,11 +231,16 @@
Submodulesbool) – Force a linemode band structure to contain
branches by adding repeated high-symmetry k-points in the path.
+
return_forced_branch_kpt_map (bool) – If True, return a mapping of the
+the new k-points to the original k-points.
Returns:
A band structure object. The type depends on the type of the band
-structures in list_bs.
+structures in list_bs.
+If return_forced_branch_kpt_map is True, then a tuple is returned
+containing the band structure and the mapping from the new k-points
+to the original k-points.
Return type:
pymatgen.electronic_structure.bandstructure.BandStructure or pymatgen.electronic_structure.bandstructureBandStructureSymmLine
diff --git a/sumo.plotting.html b/sumo.plotting.html
index 9c3ec20..bb92cb5 100644
--- a/sumo.plotting.html
+++ b/sumo.plotting.html
@@ -116,24 +116,24 @@ sumo.plotting package
sumo.plotting.pretty_plot(width=None, height=None, plt=None, dpi=None)[source]¶
-Get a matplotlib.pyplot object with publication ready defaults.
+Get a matplotlib.pyplot object with publication ready defaults.
- Parameters:
width (float, optional) – The width of the plot.
height (float, optional) – The height of the plot.
plt (matplotlib.pyplot, optional) – A matplotlib.pyplot
+
plt (matplotlib.pyplot, optional) – A matplotlib.pyplot
object to use for plotting.
dpi (int, optional) – The dots-per-inch (pixel density) for
the plot.
- Returns:
-A matplotlib.pyplot object with
+
A matplotlib.pyplot object with
publication ready defaults set.
- Return type:
--
+
-
sumo.plotting package
sumo.plotting.pretty_subplot(nrows, ncols, width=None, height=None, sharex=True, sharey=True, dpi=None, plt=None, gridspec_kw=None)[source]¶
-Get a matplotlib.pyplot subplot object with pretty defaults.
+Get a matplotlib.pyplot subplot object with pretty defaults.
- Parameters:
@@ -155,19 +155,19 @@ sumo.plotting packageTrue.
dpi (int, optional) – The dots-per-inch (pixel density) for
the plot.
plt (matplotlib.pyplot, optional) – A matplotlib.pyplot
+
plt (matplotlib.pyplot, optional) – A matplotlib.pyplot
object to use for plotting.
gridspec_kw (dict, optional) – Gridspec parameters. Please see:
-matplotlib.pyplot.subplot for more information. Defaults
+matplotlib.pyplot.subplot for more information. Defaults
to None.
- Returns:
-A matplotlib.pyplot subplot object
+
A matplotlib.pyplot subplot object
with publication ready defaults set.
- Return type:
--
+
-
Submodules
get_plot(zero_to_efermi=True, zero_line=False, zero_energy=None, ymin=-6.0, ymax=6.0, width=None, height=None, vbm_cbm_marker=False, ylabel='Energy (eV)', dpi=None, plt=None, plot_dos_legend=True, dos_plotter=None, dos_options=None, dos_label=None, dos_aspect=3, aspect=None, spin=None, fonts=None, style=None, no_base_style=False, title=None)[source]¶
-Get a matplotlib.pyplot object of the band structure.
+Get a matplotlib.pyplot object of the band structure.
If the system is spin polarised, and no spin has been specified, orange
lines are spin up, dashed blue lines are spin down. For metals, all
bands are coloured blue. For semiconductors, blue lines indicate
@@ -239,8 +239,8 @@
Submodulesstr, optional) – y-axis (i.e. energy) label/units
dpi (int, optional) – The dots-per-inch (pixel density) for
the image.
plt (matplotlib.pyplot, optional) – A
-matplotlib.pyplot object to use for plotting.
plt (matplotlib.pyplot, optional) – A
+matplotlib.pyplot object to use for plotting.
dos_plotter (SDOSPlotter, optional) – Plot the density of states alongside the band
structure. This should be a
SDOSPlotter object
@@ -312,7 +312,7 @@
SubmodulesThe electronic band structure plot.
Return type:
-
+
@@ -320,7 +320,7 @@ Submodules
get_projected_plot(selection, mode='rgb', normalise='all', interpolate_factor=4, color1='#FF0000', color2='#0000FF', color3='#00FF00', colorspace='lab', circle_size=150, projection_cutoff=0.001, zero_energy=None, zero_to_efermi=True, zero_line=False, ymin=-6.0, ymax=6.0, width=None, height=None, vbm_cbm_marker=False, ylabel='Energy (eV)', dpi=400, plt=None, dos_plotter=None, dos_options=None, dos_label=None, plot_dos_legend=True, dos_aspect=3, aspect=None, fonts=None, style=None, no_base_style=False, spin=None, title=None)[source]¶
-Get a matplotlib.pyplot of the projected band structure.
+Get a matplotlib.pyplot of the projected band structure.
If the system is spin polarised, no spin has been specified and
mode = 'rgb' spin up and spin down bands are differentiated by
solid and dashed lines, respectively.
@@ -422,8 +422,8 @@
Submodulesstr, optional) – y-axis (i.e. energy) label/units
dpi (int, optional) – The dots-per-inch (pixel density) for
the image.
plt (matplotlib.pyplot, optional) – A
-matplotlib.pyplot object to use for plotting.
plt (matplotlib.pyplot, optional) – A
+matplotlib.pyplot object to use for plotting.
dos_plotter (SDOSPlotter, optional) – Plot the density of states alongside the band
structure. This should be a
SDOSPlotter object
@@ -496,7 +496,7 @@
SubmodulesReturn type:
-
+
@@ -627,7 +627,7 @@ Submodules
get_plot(subplot=False, width=None, height=None, xmin=-6.0, xmax=6.0, yscale=1, colours=None, plot_total=True, legend_on=True, num_columns=2, legend_frame_on=False, legend_cutoff=3, xlabel='Energy (eV)', ylabel='DOS', zero_to_efermi=True, zero_line=False, zero_energy=None, dpi=400, fonts=None, plt=None, style=None, no_base_style=False, spin=None)[source]¶
-Get a matplotlib.pyplot object of the density of states.
+Get a matplotlib.pyplot object of the density of states.
plt (matplotlib.pyplot, optional) – A
-matplotlib.pyplot object to use for plotting.
plt (matplotlib.pyplot, optional) – A
+matplotlib.pyplot object to use for plotting.
style (list, str, or dict) – Any matplotlib
style specifications, to be composed on top of Sumo base
style.
SubmodulesThe density of states plot.
Return type:
-
+
@@ -789,7 +789,7 @@ Submodules
get_plot(units='eV', width=None, height=None, xmin=0.0, xmax=None, ymin=0, ymax=None, colours=None, dpi=400, plt=None, fonts=None, style=None, no_base_style=False)[source]¶
-Get a matplotlib.pyplot object of the optical spectra.
+Get a matplotlib.pyplot object of the optical spectra.
- Parameters:
@@ -809,8 +809,8 @@ Submodulesint, optional) – The dots-per-inch (pixel density) for
the image.
-
plt (matplotlib.pyplot, optional) – A
-matplotlib.pyplot object to use for plotting.
plt (matplotlib.pyplot, optional) – A
+matplotlib.pyplot object to use for plotting.
fonts (list, optional) – Fonts to use in the plot. Can be a
a single font, specified as a str, or several fonts,
specified as a list of str.
SubmodulesThe plot of optical spectra.
- Return type:
--
+
-
Submodules
get_plot(units='THz', ymin=None, ymax=None, width=None, height=None, dpi=None, plt=None, fonts=None, dos=None, dos_aspect=3, color=None, style=None, no_base_style=False, from_json=None, legend=None)[source]¶
-Get a matplotlib.pyplot object of the phonon band structure.
+Get a matplotlib.pyplot object of the phonon band structure.
- Parameters:
@@ -872,8 +872,8 @@ Submoduleslist, optional) – Fonts to use in the plot. Can be a
a single font, specified as a str, or several fonts,
specified as a list of str.
-
plt (matplotlib.pyplot, optional) – A
-matplotlib.pyplot object to use for plotting.
plt (matplotlib.pyplot, optional) – A
+matplotlib.pyplot object to use for plotting.
dos (np.ndarray) – 2D Numpy array of total DOS data
dos_aspect (float) – Width division for vertical DOS
color (str or tuple, optional) – Line/fill colour in
@@ -897,7 +897,7 @@
SubmodulesThe phonon band structure plot.
- Return type:
--
+
-