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dftbplus / skprogs

Basic programs for generating Slater-Koster files for the DFTB-method
GNU Lesser General Public License v3.0
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Further populate regression test database #44

Closed vanderhe closed 1 year ago

vanderhe commented 1 year ago

Adds regression tests for:

Missing, among others (needs further investigation): :negative_squared_cross_mark: LDA-PW91, ZORA :negative_squared_cross_mark: GGA-PBE96, ZORA

Maximum obtained deviation to reference (Regensburg) of ~1e08 a.u.

To be merged after #43. Closes #41.