\(\newcommand{\AA}{\text{Å}}\)

CRYSTALpytools.base.dump module

Dump and load formatted data generated by CRYSTALpytools itself.

_inp_rep(dumper, value)

_fit_rep(dumper, value)

_out_rep(dumper, value)

class ThermoHA

Bases: object

Harmonic lattice dynamics I/O.

classmethod write(ha)

Write harmonic phonon information.

Parameters:: ha (Harmonic) – Harmonic object.

classmethod restart(inyaml)

Regenerate a Harmonic object from the restart YAML file.

Parameters:: inyaml (str) – Input file name.
Returns:: ha (Harmonic) – HA object.

classmethod old_write(ha): Deprecated

class ThermoQHA

Bases: object

Quasi-harmonic lattice dynamics I/O.

classmethod write_combine_data(qha, overlap=[], pdt=[])

Write combined QHA frequency info to YAML file.

Parameters:

qha (Quasi_harmonic) – QHA object
overlap (array[int]) – nQpoint*nMode_ref*nCalc*nMode_sort. Boolean array of close overlaps. The first Calc is useless (always 0).
pdt (array[float]) – nQpoint*nCalc Dot products between n-1 and n calculations.

classmethod write_thermo_freq(qha, r2tot, r2avg, min_method, volume_bound): Write Quasi_harmonic.thermo_eos() fit info to YAML file.

classmethod write_thermo_gru(qha, r2tot, r2avg, min_method, volume_bound): Write Quasi_harmonic.thermo_gruneisen() fit info to YAML file.

classmethod write_thermo_eos(qha, r2tot, r2avg, min_method, volume_bound): Write Quasi_harmonic.thermo_eos() fit info to YAML file.

classmethod write_expansion_vol(qha, fit_order, r2tot, r2avg): Write Quasi_harmonic.expansion_vol() fit info to YAML file.

classmethod write_specific_heat(qha): Write Quasi_harmonic.specific_heat() info to YAML file.

classmethod write_bulk_modulus(qha): Write Quasi_harmonic.bulk_modulus() info to YAML file.

classmethod write_latt_poly(qha, poly_order, interp, lfit, r2tot, r2avg): Write Quasi_harmonic.lattice_poly() info to YAML file.

classmethod write_latt_hess(qha, interp, minargs, nlatt, r2avg): Write Quasi_harmonic.lattice_hess() info to YAML file.

classmethod write_expansion_latt(qha, symbol, poly_order, r2tot, r2avg): Write Quasi_harmonic.expansion_latt() info to YAML file.

classmethod restart(inyaml)

Regenerate a Quasi_harmonic object from the restart YAML file.

Parameters:: inyaml (str) – Input file name.
Returns:: qha (Quasi_harmonic) – QHA object.

classmethod _append_QHAthermo(qha, commentline): For expansion coefficients, specific heat and bulk modulus

classmethod old_write_combine_data(qha, overlap): Deprecated

classmethod old_write_eosfit(qha, eos, method): Deprecated

classmethod old_write_polyfit(qha, r2tot, r2avg): Deprecated

classmethod old_write_thermo_freq(qha, min_method, volume_bound): Deprecated

classmethod old_write_thermo_eos(qha): Deprecated

classmethod old_write_thermo_gru(qha): Deprecated

classmethod old_write_expansion_vol(qha, r2tot, r2avg): Deprecated

classmethod old_write_bulk_modulus(qha, adiabatic): Deprecated

classmethod old_write_specific_heat(qha): Deprecated