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><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 14:19, 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 14:19, 14 December 2006 (GMT)

Technical tricks

Please add!