Hartree Fock + Wavefunction

benroberts999 / ampsci

A c++ program for high-precision atomic structure calculations of one and two valence systems. Uses Hartree-Fock + correlation potential method. Can calculate ionisation cross sections with large of energy/momentum transfer.

https://ampsci.dev

MIT License

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Hartree Fock + Wavefunction #23

Closed benroberts999 closed 2 years ago

benroberts999 commented 2 years ago

Hartree Fock

Re-write class (make less inter-dependent)
Option to use non-local DiracODE (#11)
Two versions of Vdir (one in wf, one in HF) - BAD.

Wavefunction

Major cleanup
WF vs HF;