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Orbital class #5

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zerothi opened this issue Oct 10, 2016 · 4 comments
Closed

Orbital class #5

zerothi opened this issue Oct 10, 2016 · 4 comments
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zerothi commented Oct 10, 2016

There is currently no way of dealing with eigenvectors of eigenstates.

To be able to create real-space grids one needs some way of describing the orbital. For this an exact methodology of creating orbital classes may be required:

i.e. (see e.g. wiki: https://en.wikipedia.org/wiki/Atomic_orbital)

  • Hydrogen like orbital
  • Slater-type orbital
  • Gaussian type orbital
@zerothi zerothi self-assigned this Oct 10, 2016
@zerothi zerothi modified the milestone: 0.8.0 Nov 15, 2016
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zerothi commented Nov 16, 2016

Possibly also consider superposition of orbitals, e.g wannier?

@zerothi zerothi modified the milestones: v0.9.0, v0.8.0 Dec 8, 2016
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zerothi commented Dec 9, 2016

This requires quite a bit more work so it will be post-poned to 0.9.0

@zerothi zerothi removed this from the v0.9.0 milestone Oct 16, 2017
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zerothi commented Dec 14, 2017

This is being developed in the orbital branch.

@zerothi zerothi added this to the v1.0.0 milestone Dec 14, 2017
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zerothi commented Dec 17, 2017

Finally added in a9a35f7

@zerothi zerothi closed this as completed Dec 17, 2017
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