calculator

calculator#

Calculation module for band structure and energy.

jrystal.calc.band(config: JrystalConfigDict, ground_state_energy_output: GroundStateEnergyOutput | None = None) → BandStructureOutput#

Calculate the band structure of a crystal.

Parameters:

  • config (JrystalConfigDict) – The configuration for the calculation.

  • ground_state_energy_output (Optional[GroundStateEnergyOutput], optional) – The output of the ground state energy calculation. Defaults to None.

Returns:

The band structure output of the crystal.

Return type:

BandStructureOutput

jrystal.calc.band_normcons(config: JrystalConfigDict, ground_state_energy_output: GroundStateEnergyOutput | None = None) → BandStructureOutput#

Calculate the band structure of a crystal with norm-conserving pseudopotential.

Parameters:

  • config (JrystalConfigDict) – The configuration for the calculation.

  • ground_state_energy_output (Optional[GroundStateEnergyOutput], optional) – The output of the ground state energy calculation. Defaults to None.

Returns:

The band structure output of the crystal.

Return type:

BandStructureOutput

jrystal.calc.energy(config: JrystalConfigDict) → GroundStateEnergyOutput#

Calculate the ground state energy of a crystal.

Parameters:

config (JrystalConfigDict) – Configuration for the calculation.

Returns:

The ground state energy of the crystal.

Return type:

GroundStateEnergyOutput

jrystal.calc.energy_normcons(config: JrystalConfigDict) → GroundStateEnergyOutput#

Calculate the ground state energy of a crystal with norm-conserving pseudopotential.

Parameters:

config (JrystalConfigDict) – The configuration for the calculation.

Returns:

The ground state energy output of the crystal.

Return type:

GroundStateEnergyOutput

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