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WIP: Several optimization for vdw TS forces.

Nicolas Tancogne-Dejean requested to merge optim_vdw_ts into develop

Description

Several optimization for vdw TS forces. The main optimization consist in avoiding computing terms for atoms which are too far appart of give a non-zero contribution. This makes in a 72 atom bulk pentacene case 30% speed-up of the vdw TS force term.

News snippet

Several optimization for vdw TS forces.

Checklist

  • I have checked that my code follows the Octopus coding standards
  • I have added tests for all the new features added in this request.
Edited by Nicolas Tancogne-Dejean

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