mrchem
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MRChemSoft
MultiResolution Chemistry
Is there any good (code-related) reason to keep 1- and 2-el operators separate in the code? As a matter of coding, this distinction seems to me rather arbitrary. I'm starting...
From @robertodr in #161 : > Some comments and suggestions, mostly due to the fact that I am not quite that fluent in MRChem. The `D1`/`D2` variants are there for...
It would be a good idea to follow @robertodr 's suggestion and implement writing files using NumPy formats. Currently we write trees only as binary files which limits their reusability...
The current ZORA implementation has a major flaw. The $\kappa$ function is projected "as is", which means that its precision is significantly reduced, because the function is essentially one in...
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...
This is my implementation of the idea I had of calculating forces with surface integrals. It works quite well and the forces are more accurate. Also, mrchem struggles to compute...
Random segfault in `Projecting occupied space` in response SCF test
DeltaSCF energies seem to be wrong when running MPI calculations with exact exchange. (PR #481) For a methane molecule, using HF, the difference between an OMP-only and a MPI+OMP calculation...
I tried writing output depending on the print level for src/scf_solver/Groundstatesolver.cpp (ll.328-330 and ll.344-346) in PR #481. I tried a similar approach as src/scf_solver/Groundstatesolver.cpp (ll.268-270), however MPI calculations are crashing...