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[nit] Add units to zField #73

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Merged
samwaseda merged 3 commits into from
May 5, 2026
Merged

[nit] Add units to zField #73

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12602c1
Add units to zField
samwaseda May 5, 2026
263abf0
Update input.py accordingly
samwaseda May 5, 2026
8ccdde9
It looks like eV/bohr was wrong - it should be hartree/bohr
samwaseda May 5, 2026
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6 changes: 3 additions & 3 deletions sphinx_parser/input.py
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Original file line number Diff line number Diff line change
Expand Up @@ -400,7 +400,7 @@ def _sphinx__PAWHamiltonian(
nExcessElectrons: Optional[int] = None,
spinPolarized: Optional[bool] = None,
dipoleCorrection: Optional[bool] = None,
zField: Optional[float] = None,
zField: u(Optional[float], units="hartree/bohr") = None,
vExt: Optional[dict] = None,
xcMesh: Optional[dict] = None,
vdwCorrection: Optional[dict] = None,
Expand All @@ -416,8 +416,8 @@ def _sphinx__PAWHamiltonian(
nEmptyStates (int): The number of empty states to include in the calculation. (Optional)
nExcessElectrons (int): The number of excess electrons to include in the calculation. (Optional)
spinPolarized (bool): Whether to perform a spin-polarized calculation. (Optional)
dipoleCorrection (bool): Use the dipole correction for slab systems. The in-plane lattice must be perpendicular to the z- axis, and the third basis vector must be aligned with the z-axis. For charged calculation, this requests the generalized dipole correction, which may need some care for initializing the charge (see charged in the initialGuess group). (Optional)
zField (float): Use an additional electric field along z when using the dipole correction (eV/bohr). (Optional)
dipoleCorrection (bool): Use the dipole correction for slab systems. The in-plane lattice must be perpendicular to the z-axis, and the third basis vector must be aligned with the z-axis. For charged calculation, this requests the generalized dipole correction, which may need some care for initializing the charge (see charged in the initialGuess group). (Optional)
zField (float): Use an additional electric field along z when using the dipole correction. Units: hartree/bohr. (Optional)
vExt (dict): External potential. (Optional)
xcMesh (dict): Mesh for the exchange-correlation potential. (Optional)
vdwCorrection (dict): Van der Waals correction. (Optional)
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5 changes: 3 additions & 2 deletions sphinx_parser/src/input_data.yml
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Expand Up @@ -222,11 +222,12 @@ sphinx:
dipoleCorrection:
data_type: bool
required: false
description: Use the dipole correction for slab systems. The in-plane lattice must be perpendicular to the z- axis, and the third basis vector must be aligned with the z-axis. For charged calculation, this requests the generalized dipole correction, which may need some care for initializing the charge (see charged in the initialGuess group).
description: Use the dipole correction for slab systems. The in-plane lattice must be perpendicular to the z-axis, and the third basis vector must be aligned with the z-axis. For charged calculation, this requests the generalized dipole correction, which may need some care for initializing the charge (see charged in the initialGuess group).
zField:
data_type: float
units: hartree/bohr
required: false
description: Use an additional electric field along z when using the dipole correction (eV/bohr)
description: Use an additional electric field along z when using the dipole correction
vExt:
description: External potential
file:
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