# Copyright (c) lobsterpy development team
# Distributed under the terms of a BSD 3-Clause "New" or "Revised" License
"""This module defines classes to describe the COHPs automatically."""
from __future__ import annotations
import warnings
from pathlib import Path
from lobsterpy.plotting import InteractiveCohpPlotter, PlainCohpPlotter
[docs]
class Description:
"""
Base class that will write generate a text description for all relevant bonds.
It analyses all relevant coordination environments in the system based on electronic structure theory.
"""
def __init__(self, analysis_object):
"""
Generate a text description for all relevant bonds.
:param analysis_object: Analysis object from lobsterpy.analysis
"""
self.analysis_object = analysis_object
self.set_description()
[docs]
def set_description(self):
"""
Set the descriptions of the structures using the cation names, starting with numbers at 1.
Uses the cation names from the lobster files.
Returns:
None
"""
self.condensed_bonding_analysis = self.analysis_object.condensed_bonding_analysis
# set type of population analyzed
type_pop = self.analysis_object._get_pop_type()
# set units for populations
units = " eV" if type_pop == "COHP" else ""
if self.analysis_object.which_bonds == "cation-anion":
relevant_cations = ", ".join(
[
str(site.specie) + str(isite + 1)
for isite, site in enumerate(self.analysis_object.structure)
if isite in self.analysis_object.seq_ineq_ions
]
)
self.text = []
self.text.append(
"The compound "
+ str(self.condensed_bonding_analysis["formula"])
+ " has "
+ str(self.condensed_bonding_analysis["number_of_considered_ions"])
+ " symmetry-independent cation(s) with relevant cation-anion interactions: "
+ str(relevant_cations)
+ "."
)
for key, item in self.condensed_bonding_analysis["sites"].items():
# It has 3 Ta-N (mean ICOHP: -4.78 eV, antibonding interactions below EFermi),
bond_info = []
orb_info = []
for type, properties in item["bonds"].items():
if not properties["has_antibdg_states_below_Efermi"]:
bond_info.append(
str(properties["number_of_bonds"])
+ " "
+ item["ion"]
+ "-"
+ str(type)
+ f" (mean I{type_pop}: "
""
+ properties[f"I{type_pop}_mean"]
+ f"{units}, 0.0 percent antibonding interaction below EFermi)"
)
if self.analysis_object.orbital_resolved:
text_orbital = self._generate_orbital_resolved_analysis_text(
orbital_resolved_data=properties,
type_pop=type_pop,
atom_name=str(type),
ion=item["ion"],
)
orb_info.extend(text_orbital)
else:
bond_info.append(
str(properties["number_of_bonds"])
+ " "
+ item["ion"]
+ "-"
+ str(type)
+ f" (mean I{type_pop}: "
""
+ properties[f"I{type_pop}_mean"]
+ f"{units}, "
+ str(round(properties["antibonding"]["perc"] * 100, 3))
+ " percent antibonding interaction below EFermi)"
)
if self.analysis_object.orbital_resolved:
text_orbital = self._generate_orbital_resolved_analysis_text(
orbital_resolved_data=properties,
type_pop=type_pop,
atom_name=str(type),
ion=item["ion"],
)
orb_info.extend(text_orbital)
bonds = ",".join(bond_info[0:-1]) + ", and " + bond_info[-1] if len(bond_info) > 1 else bond_info[0]
if len(orb_info) > 1:
orb_bonds = "".join(orb_info).replace(".In", ". In")
else:
orb_bonds = orb_info[0] if orb_info else ""
if item["env"] == "O:6":
self.text.append(
str(item["ion"])
+ str(key + 1)
+ " has an "
+ str(self._coordination_environment_to_text(item["env"]))
+ " coordination environment. It has "
+ str(bonds)
+ " bonds."
)
if orb_bonds:
self.text.append(orb_bonds)
else:
self.text.append(
str(item["ion"])
+ str(key + 1)
+ " has a "
+ str(self._coordination_environment_to_text(item["env"]))
+ " coordination environment. It has "
+ str(bonds)
+ " bonds."
)
if orb_bonds:
self.text.append(orb_bonds)
elif self.analysis_object.which_bonds == "all":
relevant_ions = ", ".join(
[
str(site.specie) + str(isite + 1)
for isite, site in enumerate(self.analysis_object.structure)
if isite in self.analysis_object.seq_ineq_ions
]
)
self.text = []
self.text.append(
"The compound "
+ str(self.condensed_bonding_analysis["formula"])
+ " has "
+ str(self.condensed_bonding_analysis["number_of_considered_ions"])
+ " symmetry-independent atoms(s) with relevant bonds: "
+ str(relevant_ions)
+ "."
)
for key, item in self.condensed_bonding_analysis["sites"].items():
# It has 3 Ta-N (mean ICOHP: -4.78 eV, antibonding interactions below EFermi),
bond_info = []
orb_info = []
for type, properties in item["bonds"].items():
if not properties["has_antibdg_states_below_Efermi"]:
bond_info.append(
str(properties["number_of_bonds"])
+ " "
+ item["ion"]
+ "-"
+ str(type)
+ f" (mean I{type_pop}: "
""
+ properties[f"I{type_pop}_mean"]
+ f"{units}, 0.0 percent antibonding interaction below EFermi)"
)
if self.analysis_object.orbital_resolved:
text_orbital = self._generate_orbital_resolved_analysis_text(
orbital_resolved_data=properties,
type_pop=type_pop,
atom_name=str(type),
ion=item["ion"],
)
orb_info.extend(text_orbital)
else:
bond_info.append(
str(properties["number_of_bonds"])
+ " "
+ item["ion"]
+ "-"
+ str(type)
+ f" (mean I{type_pop}: "
""
+ properties[f"I{type_pop}_mean"]
+ f"{units}, "
+ str(round(properties["antibonding"]["perc"] * 100, 3))
+ " percent antibonding interaction below EFermi)"
)
if self.analysis_object.orbital_resolved:
text_orbital = self._generate_orbital_resolved_analysis_text(
orbital_resolved_data=properties,
type_pop=type_pop,
atom_name=str(type),
ion=item["ion"],
)
orb_info.extend(text_orbital)
bonds = ",".join(bond_info[0:-1]) + ", and " + bond_info[-1] if len(bond_info) > 1 else bond_info[0]
if len(orb_info) > 1:
orb_bonds = "".join(orb_info).replace(".In", ". In")
else:
orb_bonds = orb_info[0] if orb_info else ""
if item["env"] == "O:6":
self.text.append(
str(item["ion"])
+ str(key + 1)
+ " has an "
+ str(self._coordination_environment_to_text(item["env"]))
+ " coordination environment. It has "
+ str(bonds)
+ " bonds."
)
if orb_bonds:
self.text.append(orb_bonds)
else:
self.text.append(
str(item["ion"])
+ str(key + 1)
+ " has a "
+ str(self._coordination_environment_to_text(item["env"]))
+ " coordination environment. It has "
+ str(bonds)
+ " bonds."
)
if orb_bonds:
self.text.append(orb_bonds)
if (
"madelung_energy" in self.analysis_object.condensed_bonding_analysis
and self.analysis_object.condensed_bonding_analysis["madelung_energy"] is not None
):
self.text.append(
"The Madelung energy of this crystal structure per unit cell is: "
+ str(self.analysis_object.condensed_bonding_analysis["madelung_energy"])
+ " eV."
)
def _generate_orbital_resolved_analysis_text(
self,
orbital_resolved_data: dict,
ion: str,
atom_name: str,
type_pop: str,
):
"""
Generate text from orbital-resolved analysis data of the most relevant COHP, COOP, or COBI.
:param orbital_resolved_data: dict of orbital data from condensed bonding analysis object
:param ion: name of ion at the site
:param atom_name: name of atomic speice to which ion is bonded
:param type_pop: population type analysed could be "COHP" or "COOP" or "COBI"
Returns:
A python list with text describing the orbital which contributes
the most to the bonding and antibonding in the bond at site
"""
orb_info = []
if orbital_resolved_data["orbital_data"]["orbital_summary_stats"]:
orb_names = []
orb_contri = []
# get atom-pair list with ion placed first
atom_pair = self.analysis_object._sort_name([ion, atom_name], nameion=ion)
if "max_bonding_contribution" in orbital_resolved_data["orbital_data"]["orbital_summary_stats"]:
for orb, data in orbital_resolved_data["orbital_data"]["orbital_summary_stats"][
"max_bonding_contribution"
].items():
atom_pair_with_orb_name = self.analysis_object._sort_orbital_atom_pair(
atom_pair=atom_pair,
complete_cohp=self.analysis_object.chemenv.completecohp,
label=orbital_resolved_data["orbital_data"]["relevant_bonds"][0],
orb_pair=orb,
)
orb_names.append("-".join(atom_pair_with_orb_name))
orb_contri.append(
str(
round(
data * 100,
3,
)
)
)
orb_names_anti = []
orb_antibonding = []
if "max_antibonding_contribution" in orbital_resolved_data["orbital_data"]["orbital_summary_stats"]:
for orb, data in orbital_resolved_data["orbital_data"]["orbital_summary_stats"][
"max_antibonding_contribution"
].items():
atom_pair_with_orb_name = self.analysis_object._sort_orbital_atom_pair(
atom_pair=atom_pair,
complete_cohp=self.analysis_object.chemenv.completecohp,
label=orbital_resolved_data["orbital_data"]["relevant_bonds"][0],
orb_pair=orb,
)
orb_names_anti.append("-".join(atom_pair_with_orb_name))
orb_antibonding.append(
str(
round(
data * 100,
3,
)
)
)
if len(orb_contri) > 1:
orb_name_contri = ""
for inx, name in enumerate(orb_names):
if len(orb_contri) == 2 and inx + 1 != len(orb_contri):
orb_name_contri += f"{name} "
elif 2 < len(orb_contri) != inx + 1:
orb_name_contri += f"{name}, "
else:
orb_name_contri += f"and {name}"
orb_name_contri += " orbitals, contributing "
for inx, contribution in enumerate(orb_contri):
if len(orb_contri) == 2 and inx + 1 != len(orb_contri):
orb_name_contri += f"{contribution} "
elif 2 < len(orb_contri) != inx + 1:
orb_name_contri += f"{contribution}, "
else:
orb_name_contri += f"and {contribution} percent, respectively"
num_bonds = len(orbital_resolved_data["orbital_data"]["relevant_bonds"])
bonds = "bonds" if num_bonds > 1 else "bond"
orb_info.append(
f"In the {num_bonds} "
+ "-".join(atom_pair)
+ f" {bonds}, relative to the summed I{type_pop}s, "
+ "the maximum bonding contribution is from "
+ orb_name_contri
)
elif not orb_contri:
num_bonds = len(orbital_resolved_data["orbital_data"]["relevant_bonds"])
bonds = "bonds" if num_bonds > 1 else "bond"
orb_info.append(
f"In the {num_bonds} "
+ "-".join(atom_pair)
+ f" {bonds}, relative to the summed I{type_pop}s, "
+ f"no orbital has a bonding contribution greater than "
f"{self.analysis_object.orbital_cutoff*100} percent"
)
else:
num_bonds = len(orbital_resolved_data["orbital_data"]["relevant_bonds"])
bonds = "bonds" if num_bonds > 1 else "bond"
orb_info.append(
f"In the {num_bonds} "
+ "-".join(atom_pair)
+ f" {bonds}, relative to the summed I{type_pop}s, "
+ "the maximum bonding contribution is from the "
+ f"{orb_names[0]}"
+ f" orbital, contributing {orb_contri[0]} percent"
)
if len(orb_antibonding) > 1:
orb_anti = ""
for inx, name in enumerate(orb_names_anti):
if len(orb_names_anti) == 2 and inx + 1 != len(orb_names_anti):
orb_anti += f"{name} "
elif 2 < len(orb_antibonding) != inx + 1:
orb_anti += f"{name}, "
else:
orb_anti += f"and {name}"
orb_anti += " orbitals, contributing "
for inx, contribution in enumerate(orb_antibonding):
if len(orb_names_anti) == 2 and inx + 1 != len(orb_names_anti):
orb_anti += f"{contribution} "
elif 2 < len(orb_antibonding) != inx + 1:
orb_anti += f"{contribution}, "
else:
orb_anti += f"and {contribution} percent, respectively."
orb_info.append(f", whereas the maximum antibonding contribution is from {orb_anti}")
elif not orb_antibonding:
orb_info.append(", whereas no significant antibonding contribution is found in this bond.")
else:
orb_info.append(
f", whereas the maximum antibonding contribution is from the "
f"{orb_names_anti[0]} orbital, contributing {orb_antibonding[0]} percent."
)
else:
# get atom-pair list with ion placed first
atom_pair = self.analysis_object._sort_name([ion, atom_name], nameion=ion)
percentage_cutoff = round(self.analysis_object.orbital_cutoff * 100, 2)
orb_info.append(
f"No individual orbital interactions detected above {percentage_cutoff} percent"
f" with summed I{type_pop} as reference for the " + "-".join(atom_pair) + " bond."
)
return orb_info
[docs]
def plot_cohps(
self,
xlim: list[float] | None = None,
ylim: list[float] | None = [-4, 2],
integrated: bool = False,
title: str = "",
save: bool = False,
filename: str | None = None,
sigma: float | None = None,
hide: bool = False,
):
"""
Automatically generate plots of the most relevant COHPs, COOPs, or COBIs.
:param save: will save the plot to a file
:param filename: name of the file to save the plot.
:param ylim: energy scale that is shown in plot (eV)
:param xlim: energy range for COHPs in eV
:param integrated: if True, integrated COHPs will be shown
:param sigma: Standard deviation of Gaussian broadening applied to
population data. If None, no broadening will be added.
:param title: sets the title of figure generated
:param hide: if True, the plot will not be shown.
Returns:
A matplotlib object.
"""
seq_cohps = self.analysis_object.seq_cohps
if self.analysis_object.which_bonds == "cation-anion":
seq_ineq_cations = self.analysis_object.seq_ineq_ions
elif self.analysis_object.which_bonds == "all":
seq_ineq_cations = self.analysis_object.seq_ineq_ions
seq_labels = self.analysis_object.seq_labels_cohps
structure = self.analysis_object.structure
if len(seq_ineq_cations) >= 20:
warnings.warn(
"We will switch of displaying all plots "
"as there are more than 20 inequivalent ions. "
"We will instead save them in files called "
"'automatic-analysis-*.png'."
)
hide = True
save = True
if filename is None:
filename = "./automatic_analysis.png"
for iplot, (ication, labels, cohps) in enumerate(zip(seq_ineq_cations, seq_labels, seq_cohps)):
namecation = str(structure[ication].specie)
cp = PlainCohpPlotter(
are_coops=self.analysis_object.are_coops,
are_cobis=self.analysis_object.are_cobis,
)
for label, cohp in zip(labels, cohps):
if label is not None:
cp.add_cohp(namecation + str(ication + 1) + ": " + label, cohp)
plot = cp.get_plot(integrated=integrated, sigma=sigma)
plot.ylim(ylim)
if xlim is not None:
plot.xlim(xlim)
plot.title(title)
if save:
if len(seq_ineq_cations) > 1:
if isinstance(filename, str):
filename = Path(filename) # type: ignore
filename_new = (
filename.parent / f"{filename.stem}-{iplot}{filename.suffix}" # type: ignore
)
else:
filename_new = filename
plot.savefig(filename_new)
if hide:
plot.close()
if not hide:
plot.show()
[docs]
def plot_interactive_cohps(
self,
ylim: list[float] | None = None,
xlim: list[float] | None = None,
save_as_html: bool = False,
filename: str | None = None,
integrated: bool = False,
title: str = "",
sigma: float | None = None,
label_resolved: bool = False,
orbital_resolved: bool = False,
hide: bool = False,
):
"""
Automatically generate interactive plots of the most relevant COHPs, COBIs or COOPs.
:param save_as_html: will save the plot to a html file
:param filename: name of the file to save the plot.
:param ylim: energy scale that is shown in plot (eV)
:param xlim: energy range for COHPs in eV
:param integrated: if True, integrated COHPs will be shown
:param sigma: Standard deviation of Gaussian broadening applied to
population data. If None, no broadening will be added.
:param label_resolved: if true, relevant cohp curves will be further resolved based on band labels
:param orbital_resolved: if true, relevant orbital interactions in cohp curves will be added to figure
:param title: Title of the interactive plot
:param hide: if True, the plot will not be shown.
Returns:
A plotly.graph_objects.Figure object.
"""
cba_cohp_plot_data = {} # Initialize dict to store plot data
set_cohps = self.analysis_object.seq_cohps
set_labels_cohps = self.analysis_object.seq_labels_cohps
set_inequivalent_cations = self.analysis_object.seq_ineq_ions
structure = self.analysis_object.structure
for _iplot, (ication, labels, cohps) in enumerate(zip(set_inequivalent_cations, set_labels_cohps, set_cohps)):
label_str = f"{structure[ication].specie!s}{ication + 1!s}: "
for label, cohp in zip(labels, cohps):
if label is not None:
cba_cohp_plot_data[label_str + label] = cohp
ip = InteractiveCohpPlotter(
are_coops=self.analysis_object.are_coops,
are_cobis=self.analysis_object.are_cobis,
)
if label_resolved or orbital_resolved:
ip.add_all_relevant_cohps(
analyse=self.analysis_object,
label_resolved=label_resolved,
orbital_resolved=orbital_resolved,
)
else:
ip.add_cohps_from_plot_data(plot_data_dict=cba_cohp_plot_data)
plot = ip.get_plot(integrated=integrated, xlim=xlim, ylim=ylim, sigma=sigma)
plot.update_layout(title_text=title)
if save_as_html:
plot.write_html(filename, include_mathjax="cdn")
if not hide:
return plot.show()
return plot
@staticmethod
def _coordination_environment_to_text(ce: str):
"""
Convert a coordination environment string into a text description of the environment.
:param ce: output from ChemEnv package (e.g., "O:6")
Returns:
A text description of coordination environment
"""
if ce == "S:1":
return "single (CN=1)"
if ce == "L:2":
return "linear (CN=2)"
if ce == "A:2":
return "angular (CN=2)"
if ce == "TL:3":
return "trigonal planar (CN=3)"
if ce == "TY:3":
return "triangular non-coplanar (CN=3)"
if ce == "TS:3":
return "t-shaped (CN=3)"
if ce == "T:4":
return "tetrahedral (CN=4)"
if ce == "S:4":
return "square planar (CN=4)"
if ce == "SY:4":
return "square non-coplanar (CN=4)"
if ce == "SS:4":
return "see-saw like (CN=4)"
if ce == "PP:5":
return "pentagonal (CN=5)"
if ce == "S:5":
return "square pyramidal (CN=5)"
if ce == "T:5":
return "trigonal bipyramidal (CN=5)"
if ce == "O:6":
return "octahedral (CN=6)"
if ce == "T:6":
return "trigonal prismatic (CN=6)"
if ce == "PP:6":
return "pentagonal pyramidal (CN=6)"
if ce == "PB:7":
return "pentagonal bipyramidal (CN=7)"
if ce == "ST:7":
return "square-face capped trigonal prismatic (CN=7)"
if ce == "ET:7":
return "end-trigonal-face capped trigonal prismatic (CN=7)"
if ce == "FO:7":
return "face-capped octahedron (CN=7)"
if ce == "C:8":
return "cubic (CN=8)"
if ce == "SA:8":
return "square antiprismatic (CN=8)"
if ce == "SBT:8":
return "square-face bicapped trigonal prismatic (CN=8)"
if ce == "TBT:8":
return "triangular-face bicapped trigonal prismatic (CN=8)"
if ce == "DD:8":
return "dodecahedronal (with triangular faces) (CN=8)"
if ce == "DDPN:8":
return "dodecahedronal (with triangular faces - p2345 plane normalized) (CN=8)"
if ce == "HB:8":
return "hexagonal bipyramidal (CN=8)"
if ce == "BO_1:8":
return "bicapped octahedral (opposed cap faces) (CN=8)"
if ce == "BO_2:8":
return "bicapped octahedral (cap faces with one atom in common) (CN=8)"
if ce == "BO_3:8":
return "bicapped octahedral (cap faces with one edge in common) (CN=8)"
if ce == "TC:9":
return "triangular cupola (CN=9)"
if ce == "TT_1:9":
return "Tricapped triangular prismatic (three square - face caps) (CN=9)"
if ce == "TT_2:9":
return "Tricapped triangular prismatic (two square - face caps and one triangular - face cap) (CN=9)"
if ce == "TT_3:9":
return "Tricapped triangular prism (one square - face cap and two triangular - face caps) (CN=9)"
if ce == "HD:9":
return "Heptagonal dipyramidal (CN=9)"
if ce == "TI:9":
return "tridiminished icosohedral (CN=9)"
if ce == "SMA:9":
return "Square-face monocapped antiprism (CN=9)"
if ce == "SS:9":
return "Square-face capped square prismatic (CN=9)"
if ce == "TO_1:9":
return "Tricapped octahedral (all 3 cap faces share one atom) (CN=9)"
if ce == "TO_2:9":
return "Tricapped octahedral (cap faces are aligned) (CN=9)"
if ce == "TO_3:9":
return "Tricapped octahedron (all 3 cap faces are sharing one edge of a face) (CN=9)"
if ce == "PP:10":
return "Pentagonal prismatic (CN=10)"
if ce == "PA:10":
return "Pentagonal antiprismatic (CN=10)"
if ce == "SBSA:10":
return "Square-face bicapped square antiprismatic (CN=10)"
if ce == "MI:10":
return "Metabidiminished icosahedral (CN=10)"
if ce == "S:10":
return "sphenocoronal (CN=10)"
if ce == "H:10":
return "Hexadecahedral (CN=10)"
if ce == "BS_1:10":
return "Bicapped square prismatic (opposite faces) (CN=10)"
if ce == "BS_1:10":
return "Bicapped square prismatic (opposite faces) (CN=10)"
if ce == "BS_2:10":
return "Bicapped square prism(adjacent faces) (CN=10)"
if ce == "TBSA:10":
return "Trigonal-face bicapped square antiprismatic (CN=10)"
if ce == "PCPA:11":
return "Pentagonal - face capped pentagonal antiprismatic (CN=11)"
if ce == "H:11":
return "Hendecahedral (CN=11)"
if ce == "SH:11":
return "Sphenoid hendecahedral (CN=11)"
if ce == "CO:11":
return "Cs - octahedral (CN=11)"
if ce == "DI:11":
return "Diminished icosahedral (CN=12)"
if ce == "I:12":
return "Icosahedral (CN=12)"
if ce == "PBP: 12":
return "Pentagonal - face bicapped pentagonal prismatic (CN=12)"
if ce == "TT:12":
return "Truncated tetrahedral (CN=12)"
if ce == "C:12":
return "Cuboctahedral (CN=12)"
if ce == "AC:12":
return "Anticuboctahedral (CN=12)"
if ce == "SC:12":
return "Square cupola (CN=12)"
if ce == "S:12":
return "Sphenomegacorona (CN=12)"
if ce == "HP:12":
return "Hexagonal prismatic (CN=12)"
if ce == "HA:12":
return "Hexagonal antiprismatic (CN=12)"
if ce == "SH:13":
return "Square-face capped hexagonal prismatic (CN=13)"
if ce == "1":
return "1-fold"
if ce == "2":
return "2-fold"
if ce == "3":
return "3-fold"
if ce == "4":
return "4-fold"
if ce == "5":
return "5-fold"
if ce == "6":
return "6-fold"
if ce == "7":
return "7-fold"
if ce == "8":
return "8-fold"
if ce == "9":
return "9-fold"
if ce == "10":
return "10-fold"
if ce == "11":
return "11-fold"
if ce == "12":
return "12-fold"
if ce == "13":
return "13-fold"
if ce == "14":
return "14-fold"
if ce == "15":
return "15-fold"
if ce == "16":
return "16-fold"
if ce == "17":
return "17-fold"
if ce == "18":
return "18-fold"
if ce == "19":
return "19-fold"
if ce == "20":
return "20-fold"
if ce == "21":
return "21-fold"
if ce == "22":
return "22-fold"
if ce == "23":
return "23-fold"
if ce == "24":
return "24-fold"
if ce == "25":
return "25-fold"
if ce == "26":
return "26-fold"
if ce == "27":
return "27-fold"
if ce == "28":
return "28-fold"
if ce == "29":
return "29-fold"
if ce == "30":
return "30-fold"
return ce
[docs]
def write_description(self):
"""Print the description of the COHPs or COBIs or COOPs to the screen."""
for textpart in self.text:
print(textpart)
[docs]
@staticmethod
def get_calc_quality_description(quality_dict):
"""
Generate a text description of the LOBSTER calculation quality.
:param quality_dict: python dictionary from lobsterpy.analysis.get_lobster_calc_quality_summary
"""
text_des = []
for key, val in quality_dict.items():
if key == "minimal_basis":
if val:
text_des.append("The LOBSTER calculation used minimal basis.")
if not val:
text_des.append(
"Consider rerunning the calculation with the minimum basis as well. Choosing a "
"larger basis set is only recommended if you see a significant improvement of "
"the charge spilling."
)
elif key == "charge_spilling":
text_des.append(
"The absolute and total charge spilling for the calculation is {} and {} %, "
"respectively.".format(
quality_dict[key]["abs_charge_spilling"],
quality_dict[key]["abs_total_spilling"],
)
)
elif key == "band_overlaps_analysis":
if quality_dict[key]["file_exists"]:
if quality_dict[key]["has_good_quality_maxDeviation"]:
text_des.append(
"The bandOverlaps.lobster file is generated during the LOBSTER run. This "
"indicates that the projected wave function is not completely orthonormalized; "
"however, the maximal deviation values observed compared to the identity matrix "
"is below the threshold of 0.1."
)
else:
text_des.append(
"The bandOverlaps.lobster file is generated during the LOBSTER run. This "
"indicates that the projected wave function is not completely orthonormalized. "
"The maximal deviation value from the identity matrix is {}, and there are "
"{} percent k-points above the deviation threshold of 0.1. Please check the "
"results of other quality checks like dos comparisons, charges, "
"charge spillings before using the results for further "
"analysis.".format(
quality_dict[key]["max_deviation"],
quality_dict[key]["percent_kpoints_abv_limit"],
)
)
else:
text_des.append(
"The projected wave function is completely orthonormalized as no "
"bandOverlaps.lobster file is generated during the LOBSTER run."
)
elif key == "charge_comparisons":
if val:
for charge in ["mulliken", "loewdin"]:
if val[f"bva_{charge}_agree"]:
text_des.append(
f"The atomic charge signs from {charge.capitalize()} population analysis "
f"agree with the bond valence analysis."
)
if not val[f"bva_{charge}_agree"]:
text_des.append(
f"The atomic charge signs from {charge.capitalize()} population analysis "
f"do not agree with the bond valence analysis."
)
else:
text_des.append(
"Oxidation states from BVA analyzer cannot be determined. "
"Thus BVA charge comparison is not conducted."
)
elif key == "dos_comparisons":
comp_types = []
tani_index = []
for orb in val:
if orb.split("_")[-1] in ["s", "p", "d", "f", "summed"]:
comp_types.append(orb.split("_")[-1])
tani_index.append(str(val[orb]))
text_des.append(
"The Tanimoto index from DOS comparisons in the energy range between {}, {} eV "
"for {} orbitals are: {}.".format(
val["e_range"][0],
val["e_range"][1],
", ".join(comp_types),
", ".join(tani_index),
)
)
return text_des
[docs]
@staticmethod
def write_calc_quality_description(calc_quality_text):
"""Print the calculation quality description to the screen."""
print(" ".join(calc_quality_text))
