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electronic-structure / SIRIUS

Domain specific library for electronic structure calculations
BSD 3-Clause "New" or "Revised" License
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Added PP radial grid cutoff as input paramter #1002

Closed abussy closed 2 months ago

abussy commented 3 months ago

Currently, in SIRIUS, there is a hard coded cutoff of 10 a.u. on the PP radial grids for integration. This is a protection against badly generated PPs that do not have a properly vanishing tail. The exact value is inherited from Q.E. (see PR #196 ).

Other codes may use different values for this. There are also codes, such as DFTK, which allow passing this value as an input parameter.

This PR introduces the cutoff as an input parameter. The default value is 10 a.u., which insures back compatibility. The test04 was modified to include a non-default grid cutoff.

toxa81 commented 3 months ago

cscs-ci run default

toxa81 commented 2 months ago

cscs-ci run