CamCASP/Releases

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Revision as of 18:48, 6 August 2010 by import>Am592 (→‎5.5-dev)
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CamCASP => Releases and Branches

Branches

5.5-dev

Branched from trunk on the 25-Mar-10.

  • New program: res2disp added. Source code in src/res2disp/

Calculates dispersion energies of crystals using isotropic dispersion models.

  • Kernel integrals constructed in CamCASP.
  • New propagator module: Implements the ALDA(X) kernel in the manner described in Bukowski et al. CPL 414, 111(2005).
    • There are more options in this module.
    • The PBE/AC ALDAX route is the fastest and consumes the least memory.
    • PBE0/AC ALDAX+CHF is fast, but memory intensive.
    • The old propagator module can still be accessed. These deliver the highest accuracy, but are slow and require integrals from DALTON.
  • 10-fold speed-up in calculating 2 and 3-centre Coulomb integrals.
  • Revision 21041 compiles with ifort. Binary is almost twice as fast as with pgf90.
  • Massive improvements to the speed of the distribution algorithm. Improvements by two orders of magnitude.
  • Better scripts for easier use of the code.
  • Energy scan for first order energies a factor of 10 faster.
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