dos
DOS/ProjWFC recipes for performing dos calculations
dos_flow ¶
dos_flow(
atoms: Atoms,
job_decorators: (
dict[str, Callable | None] | None
) = None,
job_params: dict[str, Any] | None = None,
) -> EspressoDosSchema
This function performs a total density of states calculations.
Consists of following jobs that can be modified:
-
pw.x static
- name: "static_job"
- job: quacc.recipes.espresso.core.static_job
-
pw.x non self-consistent
- name: "non_scf_job"
- job: quacc.recipes.espresso.core.non_scf_job
-
dos.x total density of states
- name: "dos_job"
- job: quacc.recipes.espresso.dos.dos_job
Parameters:
-
atoms
(Atoms
) –Atoms object
-
job_params
(dict[str, Any] | None
, default:None
) –Custom parameters to pass to each Job in the Flow. This is a dictionary where the keys are the names of the jobs and the values are dictionaries of parameters.
-
job_decorators
(dict[str, Callable | None] | None
, default:None
) –Custom decorators to apply to each Job in the Flow. This is a dictionary where the keys are the names of the jobs and the values are decorators.
Returns:
-
DosSchema
–Dictionary of results from quacc.schemas.ase.Summarize.run. See the type-hint for the data structure.
Source code in quacc/recipes/espresso/dos.py
143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 |
|
dos_job ¶
dos_job(
copy_files: (
SourceDirectory
| list[SourceDirectory]
| dict[SourceDirectory, Filenames]
| None
) = None,
prev_outdir: SourceDirectory | None = None,
test_run: bool = False,
additional_fields: dict[str, Any] | None = None,
**calc_kwargs
) -> RunSchema
Function to carry out a basic dos.x calculation (density of states). It is mainly used to extract the charge density and wavefunction from a previous pw.x calculation. It generates the total density of states. For more details, please see https://www.quantum-espresso.org/Doc/INPUT_DOS.html
Parameters:
-
copy_files
(SourceDirectory | list[SourceDirectory] | dict[SourceDirectory, Filenames] | None
, default:None
) –Source directory or directories to copy files from. If a
SourceDirectory
or a list ofSourceDirectory
is provided, this interface will automatically guess which files have to be copied over by looking at the binary andinput_data
. If a dict is provided, the mode is manual, keys are source directories and values are relative path to files or directories to copy. Glob patterns are supported. -
prev_outdir
(SourceDirectory | None
, default:None
) –The output directory of a previous calculation. If provided, Quantum Espresso will directly read the necessary files from this directory, eliminating the need to manually copy files. The directory will be ungzipped if necessary.
-
test_run
(bool
, default:False
) –If True, the calculation will be run in test mode. This is useful for quickly checking if the calculation will run without errors.
-
additional_fields
(dict[str, Any] | None
, default:None
) –Additional fields to add to the results dictionary.
-
**calc_kwargs
–Additional keyword arguments to pass to the Espresso calculator. Set a value to
quacc.Remove
to remove a pre-existing key entirely. See the docstring ofase.io.espresso.write_fortran_namelist
for more information.
Returns:
-
RunSchema
–Dictionary of results from quacc.schemas.ase.Summarize.run. See the type-hint for the data structure.
Source code in quacc/recipes/espresso/dos.py
projwfc_flow ¶
projwfc_flow(
atoms: Atoms,
job_decorators: (
dict[str, Callable | None] | None
) = None,
job_params: dict[str, Any] | None = None,
) -> EspressoProjwfcSchema
This function performs a projwfc calculation.
Consists of following jobs that can be modified:
-
pw.x static
- name: "static_job"
- job: quacc.recipes.espresso.core.static_job
-
pw.x non self-consistent
- name: "non_scf_job"
- job: quacc.recipes.espresso.core.non_scf_job
-
projwfc.x job
- name: "projwfc_job"
- job: quacc.recipes.espresso.dos.projwfc_job
Parameters:
-
atoms
(Atoms
) –Atoms object
-
job_params
(dict[str, Any] | None
, default:None
) –Custom parameters to pass to each Job in the Flow. This is a dictionary where the keys are the names of the jobs and the values are dictionaries of parameters.
-
job_decorators
(dict[str, Callable | None] | None
, default:None
) –Custom decorators to apply to each Job in the Flow. This is a dictionary where the keys are the names of the jobs and the values are decorators.
Returns:
-
ProjwfcSchema
–Dictionary of results from quacc.schemas.ase.Summarize.run. See the type-hint for the data structure.
Source code in quacc/recipes/espresso/dos.py
projwfc_job ¶
projwfc_job(
copy_files: (
SourceDirectory
| list[SourceDirectory]
| dict[SourceDirectory, Filenames]
| None
) = None,
prev_outdir: SourceDirectory | None = None,
test_run: bool = False,
additional_fields: dict[str, Any] | None = None,
**calc_kwargs
) -> RunSchema
Function to carry out a basic projwfc.x calculation. It is mainly used to extract the charge density and wavefunction from a previous pw.x calculation. It can generate partial dos, local dos, spilling parameter and more. Fore more details please see https://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html
Parameters:
-
copy_files
(SourceDirectory | list[SourceDirectory] | dict[SourceDirectory, Filenames] | None
, default:None
) –Source directory or directories to copy files from. If a
SourceDirectory
or a list ofSourceDirectory
is provided, this interface will automatically guess which files have to be copied over by looking at the binary andinput_data
. If a dict is provided, the mode is manual, keys are source directories and values are relative path to files or directories to copy. Glob patterns are supported. -
prev_outdir
(SourceDirectory | None
, default:None
) –The output directory of a previous calculation. If provided, Quantum Espresso will directly read the necessary files from this directory, eliminating the need to manually copy files. The directory will be ungzipped if necessary.
-
test_run
(bool
, default:False
) –If True, the calculation will be run in test mode. This is useful for quickly checking if the calculation will run without errors.
-
additional_fields
(dict[str, Any] | None
, default:None
) –Additional fields to add to the results dictionary.
-
**calc_kwargs
–Additional keyword arguments to pass to the Espresso calculator. Set a value to
quacc.Remove
to remove a pre-existing key entirely. See the docstring ofase.io.espresso.write_fortran_namelist
for more information.
Returns:
-
RunSchema
–Dictionary of results from quacc.schemas.ase.Summarize.run. See the type-hint for the data structure.