Vecmult

[gitpeterwind]

Version that uses the mrcpp version, where Bank and MPI are moved to mrcpp. Lots of names are changed. QMFunctions and Orbitals are now the same class, and is defined in mrcpp. ComplexFunction.

New treatment and defintion of NuclearPotential. The potential is now defined with a parabola to remove the cusp. The application of the potential in Fock is using the new multiplication method (nodes are stored in Bank).

It is neither faster nor use less memory... yet. But it will help to get there.

Edit 28th Feb: reversed to earlier NuclearPotential method and function. The tools developed for this are to be used anyway, but the Nuclear potential can/should perhaps be included in a more general way, by storing the potential directly in the bank.

[stigrj]

The unit tests pass with the new fixed MRCPP, but real calculations do not produce correct numbers. As far as I can tell the issue lies somewhere in the orbital::rotate function, which does not seem to produce correct orbitals in line 237 in FockBuilder::buildHelmholtzArgument. I have not looked further into what the issue might be.

[codecov[bot]]

Codecov Report

Patch coverage: 74.57% and project coverage change: -0.48 :warning:

Comparison is base (57b33fb) 70.00% compared to head (02fb075) 69.53%.

Additional details and impacted files

```diff @@ Coverage Diff @@ ## master #440 +/- ## ========================================== - Coverage 70.00% 69.53% -0.48% ========================================== Files 183 175 -8 Lines 15593 14852 -741 ========================================== - Hits 10916 10327 -589 + Misses 4677 4525 -152 ``` | [Impacted Files](https://codecov.io/gh/MRChemSoft/mrchem/pull/440?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft) | Coverage Δ | | |---|---|---| | [pilot/mrchem.cpp](https://codecov.io/gh/MRChemSoft/mrchem/pull/440?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-cGlsb3QvbXJjaGVtLmNwcA==) | `0.00% <0.00%> (ø)` | | | [src/initial\_guess/mw.cpp](https://codecov.io/gh/MRChemSoft/mrchem/pull/440?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL2luaXRpYWxfZ3Vlc3MvbXcuY3Bw) | `0.00% <0.00%> (ø)` | | | [src/qmfunctions/OrbitalIterator.h](https://codecov.io/gh/MRChemSoft/mrchem/pull/440?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL3FtZnVuY3Rpb25zL09yYml0YWxJdGVyYXRvci5o) | `100.00% <ø> (ø)` | | | [src/qmoperators/QMOperator.h](https://codecov.io/gh/MRChemSoft/mrchem/pull/440?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL3Ftb3BlcmF0b3JzL1FNT3BlcmF0b3IuaA==) | `82.35% <ø> (ø)` | | | [src/qmoperators/QMPotential.h](https://codecov.io/gh/MRChemSoft/mrchem/pull/440?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL3Ftb3BlcmF0b3JzL1FNUG90ZW50aWFsLmg=) | `100.00% <ø> (ø)` | | | [src/qmoperators/qmoperator\_utils.cpp](https://codecov.io/gh/MRChemSoft/mrchem/pull/440?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL3Ftb3BlcmF0b3JzL3Ftb3BlcmF0b3JfdXRpbHMuY3Bw) | `59.22% <ø> (ø)` | | | [src/qmoperators/two\_electron/CoulombPotential.h](https://codecov.io/gh/MRChemSoft/mrchem/pull/440?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL3Ftb3BlcmF0b3JzL3R3b19lbGVjdHJvbi9Db3Vsb21iUG90ZW50aWFsLmg=) | `60.00% <ø> (ø)` | | | [src/qmoperators/two\_electron/ExchangePotential.h](https://codecov.io/gh/MRChemSoft/mrchem/pull/440?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL3Ftb3BlcmF0b3JzL3R3b19lbGVjdHJvbi9FeGNoYW5nZVBvdGVudGlhbC5o) | `50.00% <ø> (ø)` | | | [src/qmoperators/two\_electron/ExchangePotentialD1.h](https://codecov.io/gh/MRChemSoft/mrchem/pull/440?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL3Ftb3BlcmF0b3JzL3R3b19lbGVjdHJvbi9FeGNoYW5nZVBvdGVudGlhbEQxLmg=) | `50.00% <ø> (ø)` | | | [src/qmoperators/two\_electron/ExchangePotentialD2.h](https://codecov.io/gh/MRChemSoft/mrchem/pull/440?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL3Ftb3BlcmF0b3JzL3R3b19lbGVjdHJvbi9FeGNoYW5nZVBvdGVudGlhbEQyLmg=) | `50.00% <ø> (ø)` | | | ... and [69 more](https://codecov.io/gh/MRChemSoft/mrchem/pull/440?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft) | | ... and [11 files with indirect coverage changes](https://codecov.io/gh/MRChemSoft/mrchem/pull/440/indirect-changes?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft) Help us with your feedback. Take ten seconds to tell us [how you rate us](https://about.codecov.io/nps?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft). Have a feature suggestion? [Share it here.](https://app.codecov.io/gh/feedback/?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft)

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