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QMCPACK / miniqmc

QMCPACK miniapp: a simplified real space QMC code for algorithm development, performance portability testing, and computer science experiments
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Components of wavefunctions are not orbitals: OrbitalBase to be renamed #29

Closed prckent closed 6 years ago

prckent commented 6 years ago

This is a problem inherited from QMCPACK that I would like to see fixed: The components of wavefunctions need to be called something logical such as WavefunctionComponent. Perhaps ManyBodyWavefunctionComponent to be even clearer. Other, better suggestions are welcome. The use of the term Orbital is incredibly confusing since no one else in QMC, electronic structure, or quantum chemistry calls them that, and orbital is already used to refer to a single particle orbital.

This change would affect class names and file names.

markdewing commented 6 years ago

WavefunctionFactor since the wavefunction is a product of the components? Some ideas (of varying quality) from the thesaurus: unit, part, constituent, ingredient, portion, nitty-gritty, member

ye-luo commented 6 years ago

I would like to call it WaveFunctionComponentBase.

prckent commented 6 years ago

I asked a couple of people at the Telluride meeting if there was an established name that we were not aware of. The answer is no.

If we call the parent WaveFunctionComponentBase then I suggest we refer to the derived classes as WaveFunctionComponents (instead of "orbitals") and we simple excise "Orbital" from existing file names. This would give us TwoBodyJastrow.h instead of TwoBodyJastrowOrbital.h . Does this seem reasonable?

prckent commented 6 years ago

Probably not a problem for the miniapp, but looking at QMCPACK, Orbital -> WFC in filenames is better.

ye-luo commented 6 years ago

Class and file names must match. We refer derived classes as wave function components. TwoBodyJastrow.h is also my choice.

prckent commented 6 years ago

OK. Lets take this route. WaveFunctionComponentBase, WaveFunctionComponents, and filenames without WFC e.g. TwoBodyJastrow.h

prckent commented 6 years ago

Who is going to do this?

prckent commented 6 years ago

Mark - let me know if you are full and we can reassign.

prckent commented 6 years ago

Note: several derived classes still need to be fixed. Good to do soon ahead of Kokkos and OpenMP work which will likely touch these files.

grahamlopez commented 6 years ago

addressed by #51 and #52. closing.