Read distance units from input file

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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Read distance units from input file #260

Closed davidbowler closed 8 months ago

davidbowler commented 8 months ago

This is needed to correctly convert units for simulation cell and coordinates in io_module.f90 and wasn't set before.

tsuyoshi38 commented 8 months ago

BohrToAng is used if the number in the input file is in Angstrom unit, and change it in Bohr, I think. Am I correct ?
Then, it sounds me more appropriate to use AngToBohr . Am I misunderstanding something ? (problem of my English?) But I think the code itself is correct and consistent with other parts in CONQUEST. So, I approved this pull request.

davidbowler commented 8 months ago

Thank you for the comment: it is confusing! The variable dist_conv is used to convert internal Conquest distances (in Bohr) to output units selected by the user. I've added a comment to explain this.