mrchem icon indicating copy to clipboard operation
mrchem copied to clipboard

Use components

Open gitpeterwind opened this issue 6 months ago • 0 comments

Heavily refactorized interface with mrcpp: uses "Components functions" instead of previous ComplexFunctions. QMFunction and function_utils are removed. Requires the latest mrcpp FourComponents library

Almost every file is modified and most of the changes where specifically needed for a particular usage (nothing systematic). All the tests passes, and HF and lda tested for MPI. Please test with you favorite application, as almost each new application required add hoc changes(!)

gitpeterwind avatar Aug 05 '24 13:08 gitpeterwind