Output frequency for xsf and xyz trajectories

OrderN / CONQUEST-release

Full public release of large scale and linear scaling DFT code CONQUEST

http://www.order-n.org/

MIT License

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Output frequency for xsf and xyz trajectories #255

Closed AugustinLu closed 3 months ago

AugustinLu commented 8 months ago

At present, when AtomMove.WriteXSF = .TRUE. and/or AtomMove.WriteExtXYZ = .TRUE., trajectories in XSF and/or extXYZ format are written at each time step.

For long molecular dynamics simulations, these trajectory files can become huge, and not all frames are necessary.

Is it possible to add a keyword to control the frequency at which these files are written? Some possibilities could be:

Using AtomMove.OutputFreq to control all of them together.
Defining AtomMove.XsfFreq and AtomMove.XyzFreq for control them separately.

Thank you very much.

tsuyoshi38 commented 8 months ago

Personally, I prefer to have all of these keywords and the default values of AtomMove.XsfFreq and AtomMove.XyzFreq are set by AtomMove.OutputFreq.

AugustinLu commented 8 months ago

An implementation of the two additional keywords is proposed in the forked repository: 4fa7fcf

If no value is provided, the default value for AtomMove.XsfFreq and AtomMove.XyzFreq are equal to AtomMove.OutputFreq
trajectory.xsf is written every AtomMove.XsfFreq steps and trajectory.xyz is written every AtomMove.XyzFreq steps, if the corresponding flags are set to .TRUE..

davidbowler commented 8 months ago

This looks like a very sensible solution: thank you.

davidbowler commented 3 months ago

Closed by #258