CamCASP/Releases: Difference between revisions
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* Revision 21041 compiles with ifort. Binary is almost twice as fast as with pgf90. |
* Revision 21041 compiles with ifort. Binary is almost twice as fast as with pgf90. |
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* Massive improvements to the speed of the distribution algorithm. Improvements by two orders of magnitude. |
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* Better scripts for easier use of the code. |
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* Energy scan for first order energies a factor of 10 faster. |
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Revision as of 11:58, 4 August 2010
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).
- 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.