CP2K now provides a compact, machine-readable trajectory format for electric moments through DFT/PRINT/MOMENTS FORMAT TRAJECTORY. The format was introduced to address cp2k/cp2k#5572, which also identified parser support in this repository as a useful follow-up.
The primary record is:
MOMENTS| <iteration> <dx> <dy> <dz> <norm> [<3x3 cell matrix>]
An optional second reference point is emitted as MOMENTS_REF2| with the same numeric layout. Dipoles and their norm are in Debye. Periodic Berry-phase calculations append the complete 3x3 cell matrix so polarization branches can be reconstructed for non-orthorhombic or variable cells.
Suggested parser support:
- extract the CP2K iteration identifier;
- extract dipole components and norm;
- parse the optional 3x3 cell matrix;
- retain
MOMENTS_REF2| separately when present;
- accept concatenated output from restarted calculations.
The CP2K implementation was merged in aae98eef.
CP2K now provides a compact, machine-readable trajectory format for electric moments through
DFT/PRINT/MOMENTS FORMAT TRAJECTORY. The format was introduced to address cp2k/cp2k#5572, which also identified parser support in this repository as a useful follow-up.The primary record is:
An optional second reference point is emitted as
MOMENTS_REF2|with the same numeric layout. Dipoles and their norm are in Debye. Periodic Berry-phase calculations append the complete 3x3 cell matrix so polarization branches can be reconstructed for non-orthorhombic or variable cells.Suggested parser support:
MOMENTS_REF2|separately when present;The CP2K implementation was merged in
aae98eef.