F xsf xyz write frequency

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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Closed AugustinLu closed 6 months ago

AugustinLu commented 8 months ago

An implementation of the two additional keywords is proposed to control the frequency with which the XSF and XYZ coordinate files are written.

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

I think that this is fine, so I have approved it and taken it out of draft status