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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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Fix issues with eigenvalue output format #257

Closed davidbowler closed 8 months ago

davidbowler commented 8 months ago

Add extra digits to k-point weight and number of k-point formatting in Conquest output. Also ensure that projected DOS checks for limited energy window output from Conquest (read the appropriate flag)

davidbowler commented 8 months ago

From what I can see, you might need to change the format for the number of k-points to i6 from i3:

https://github.com/OrderN/CONQUEST-release/blob/435fe322506705d89c3e813219d871aef9dcf753/src/io_module.f90#L1644

but the other issue (k-point weight) doesn't come up because you don't write them out