CPMD

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>\langle i|v_{xc}|j \rangle</math> and <math>\langle ij|kl \rangle</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!