CPMD

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Revision as of 14:22, 14 December 2006 by import>Jss43
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Local Modifications

Local modifications to CPMD:

  • &QMC and &SYM sections to the input file.
  • Calculate symmetry of the states.
  • Compute integrals of the type <math><i|v_{xc}|j></math> and <math><ij|kl></math>.
  • Integration with NECI code (mainly qmc* subroutines, plus antisymint.F). NECI code resides in the NECI subdirectory.

Current work focuses on the implementation of the above with k-point sampling.

--james 14:22, 14 December 2006 (GMT)

Input file options

Many additional options are now available in the local code. These are covered in the LOCAL_MODS file in the repository and in CPMDInput.

--james 14:22, 14 December 2006 (GMT)

Technical tricks

Please add!

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