quantas ha

The HA frontend evaluates vibrational thermodynamics independently at every sampled volume. It does not minimize the free energy with respect to volume and does not create a pressure axis.

Important distinctions

  • --temperature controls the calculated grid and stored arrays.

  • unit options on run describe the YAML values; unit options on plot or export convert an existing result for presentation.

  • plotting during run is a convenience. The standalone plot command is preferable when several figure variants are required.

  • q-point weights are taken from the input and normalized; the CLI does not derive missing symmetry multiplicities.

See Harmonic Approximation: implementation and workflow for implementation choices, Harmonic Approximation for a complete MgO calculation, and HA and QHA phonon YAML for the input contract.

Generated command reference

quantas ha

Evaluate harmonic vibrational thermodynamics on one or more fixed volumes.

The group converts supported phonon outputs to the Quantas YAML contract, runs temperature-dependent harmonic sums, exports numerical properties, and renders figures from native HDF5 results. HA does not minimize volume or introduce a pressure coordinate.

Usage

quantas ha [OPTIONS] COMMAND [ARGS]...

export

Export one harmonic property from a Quantas HA HDF5 result.

FILENAME is read without rerunning HA. Select the stored property and an optional display unit; ‘–ask-unit’ is intended for interactive terminal use, whereas an explicit ‘–unit’ is preferable in scripts.

Usage

quantas ha export [OPTIONS] FILENAME

Options

-o, --output <outfile>

Output table file. Default: input file base name + ‘.dat’. The command reads an existing result and does not rerun the scientific workflow.

--property <property_name>

HA property to export, for example F, Cv, S, Utot, or free_energy. The command reads an existing result and does not rerun the scientific workflow.

Default:

'F'

--unit <unit>

Output unit for energy-like data, for example Ha, eV, Ry, or kJ/mol. Input values are converted to Quantas internal canonical units before float64 calculation and persistence.

--ask-unit

Prompt for the output unit during export. Input values are converted to Quantas internal canonical units before float64 calculation and persistence.

Arguments

FILENAME

Required argument

inpgen

Generate a Quantas HA/QHA YAML input from supported phonon output.

FILENAME may be one output, a CRYSTAL QHA output, or a text list of volume-dependent outputs when ‘–list’ is selected. The generated YAML preserves supplied q-point weights, normalization, and mode-continuity metadata and should be reviewed before calculation.

Usage

quantas ha inpgen [OPTIONS] FILENAME

Options

-o, --output <outfile>

Output Quantas YAML file. Default: input file base name + ‘.yaml’. Review the generated file before using it as scientific input.

--interface <interface>

Interface used to read the QM phonon output. Review the generated file before using it as scientific input.

Default:

'crystal'

Options:

crystal | crystal-qha | phonopy

--list

Treat FILENAME as a text file listing QM output files. Review the generated file before using it as scientific input.

--reference <reference>

Reference file index for multi-file input generation. Review the generated file before using it as scientific input.

Default:

0

--jobname <jobname>

Job description written to the YAML input. If omitted, it is requested interactively. Review the generated file before using it as scientific input.

-Z, --formula-units <formula_units>

Number of chemical formula units in the normalization cell. Review the generated file before using it as scientific input.

Default:

1

Arguments

FILENAME

Required argument

plot

Generate static figures from a Quantas HA HDF5 result.

FILENAME provides the stored temperature and volume grids. Property and unit choices affect only the rendered representation; the numerical HDF5 arrays are never rounded or rewritten.

Usage

quantas ha plot [OPTIONS] FILENAME

Options

-o, --output <outbase>

Output figure basename. Default: input file without extension. This affects the generated figure only and does not modify the stored scientific result.

--property <property_name>

HA property to plot, for example F, Cv, S, Utot, or all. Default: standard compact set. This affects the generated figure only and does not modify the stored scientific result.

--preset <figure_preset>

Choose a named figure style. ‘screen’ favors interactive viewing, ‘publication’ uses print-oriented geometry and resolution, and ‘monochrome’ adds grayscale-safe rendering; the preset affects presentation only.

Default:

'screen'

Options:

screen | publication | monochrome

--format <image_format>

Choose the static figure file format supported by the Matplotlib renderer. The format changes serialization only; vector formats are preferable when downstream editing is required.

Default:

'png'

Options:

png | pdf | svg

--dpi <dpi>

Override the raster resolution supplied by the selected figure preset. This affects PNG or other raster output only and does not change sampled scientific data.

--show

Display figures interactively after files are generated. Leave this disabled on headless, batch, or continuous-integration systems.

--unit <unit>

Energy unit used for plotted energy-like values. Defaults to stored HDF5 units. This affects the generated figure only and does not modify the stored scientific result.

Arguments

FILENAME

Required argument

run

Run a harmonic-approximation calculation from a Quantas YAML input file.

FILENAME supplies static energies, volumes, phonon frequencies, q-point weights, and normalization metadata. The command evaluates every requested temperature at every stored volume, writes a native HDF5 result and deterministic report, and can optionally render a compact plot set.

Usage

quantas ha run [OPTIONS] FILENAME

Options

-T, --temperature <MIN MAX STEP>

Temperature range. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

Default:

'298.15 298.15 1.0'

--eunit <eunit>

Measurement unit for energy values. Input values are converted to Quantas internal canonical units before float64 calculation and persistence.

Default:

'Ha'

Options:

Ha | eV | Ry

--vunit <vunit>

Measurement unit for volume values. Input values are converted to Quantas internal canonical units before float64 calculation and persistence.

Default:

'A'

Options:

A | bohr

--funit <funit>

Measurement unit for phonon frequency values. Input values are converted to Quantas internal canonical units before float64 calculation and persistence.

Default:

'cm^-1'

Options:

cm-1 | cm^-1 | THz | Hz

--tunit <tunit>

Measurement unit for temperature values. Input values are converted to Quantas internal canonical units before float64 calculation and persistence.

Default:

'K'

Options:

K | C

-B, --benchmark

Render backend timing events in addition to the scientific report. Benchmarking is diagnostic only and does not change harmonic sums, stored arrays, or numerical precision.

-p, --plot

Create static Matplotlib plots after the calculation. This affects the generated figure only and does not modify the stored scientific result.

--plot-property <plot_property>

HA property to plot after the run, for example F, Cv, S, Utot, or all. Default: standard compact set. This affects the generated figure only and does not modify the stored scientific result.

--plot-unit <plot_unit>

Energy unit used for plotted energy-like values. Defaults to stored result units. This affects the generated figure only and does not modify the stored scientific result.

--plot-preset <plot_preset>

Standard figure styling. Screen favors interactive output; publication uses print-ready geometry and resolution; monochrome adds grayscale-safe rendering.

Default:

'screen'

Options:

screen | publication | monochrome

--dpi <dpi>

Override the raster resolution supplied by the selected figure preset. This affects PNG or other raster output only and does not change sampled scientific data.

-o, --output <output>

Output HDF5 file. Default: input file base name + ‘_HA.hdf5’. This controls persistence or presentation and does not change the scientific model.

-f, --force

Replace existing generated files without an interactive confirmation. Use this deliberately in reproducible scripts because overwritten results cannot be recovered by Quantas.

-r, --report <report>

Write a deterministic plain-text scientific report. When omitted, run commands use the primary input name with a ‘.log’ suffix; reports contain no ANSI styling or live progress.

-v, --verbosity <verbosity>

Select report detail: ‘standard’ gives the normal scientific summary, ‘extended’ adds complete tables, and ‘debug’ adds numerical diagnostics. The choice never changes stored numerical results.

Default:

'standard'

Options:

standard | extended | debug

-q, --quiet

Suppress terminal presentation while preserving calculation, HDF5 output, and the report. This is useful for scripts, redirected jobs, and automated validation.

--progress, --no-progress

Enable or disable transient Rich progress on an interactive terminal. Progress events are operational only and are never written to reports or HDF5 histories.

Default:

True

Arguments

FILENAME

Required argument