CamCASP/Releases: Difference between revisions
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* New propagator module: Implements the ALDA(X) kernel in the manner described in Bukowski et al. CPL 414, 111(2005). |
* New propagator module: Implements the ALDA(X) kernel in the manner described in Bukowski et al. CPL 414, 111(2005). |
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** There are more options in this module. |
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** The PBE/AC ALDAX route is the fastest and consumes the least memory. |
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** PBE0/AC ALDAX+CHF is fast, but memory intensive. |
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** The old propagator module can still be accessed. These deliver the highest accuracy, but are slow and require integrals from DALTON. |
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* 10-fold speed-up in calculating 2 and 3-centre Coulomb integrals. |
* 10-fold speed-up in calculating 2 and 3-centre Coulomb integrals. |
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Revision as of 18:48, 6 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).
- 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.