MRChemSoft / mrchem

MultiResolution Chemistry
GNU Lesser General Public License v3.0
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Use components #489

Open gitpeterwind opened 3 months ago

gitpeterwind commented 3 months ago

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(!)