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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Include KE forces in Pulay forces #234

Open davidbowler opened 10 months ago

davidbowler commented 10 months ago

At the moment, when Iprint is high enough, the force breakdown includes Hellmann-Feynman local and non-local (though technically phi-Pulay NL forces are included), Pulay force, KE force, ion-ion force and then PCC and non-SCF forces if applicable. But the KE force is just part of the phi-Pulay forces, and should be added in here. (Trivial but important.)