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Enhance Slater determinant string generator #73

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leethomo86 opened this issue May 22, 2020 · 1 comment
Open

Enhance Slater determinant string generator #73

leethomo86 opened this issue May 22, 2020 · 1 comment
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@leethomo86
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Need to:

  • Allow arbitrary numbers of orbitals (currently limited to number of bits on machine)
  • Allow specification of truncated excitation levels (maybe an integer vector argument for which levels are desired, e.g. [1,2] would be singles and doubles and maybe [0] would be all possible excitations c.f. CAS)
  • Allow mixed classes (RAS expansions)
@leethomo86 leethomo86 assigned leethomo86 and A-Mahler and unassigned leethomo86 May 23, 2020
@leethomo86
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Commit #86 provides options for truncated CI expansions which can also be used for CAS if the maximum number of substitutions is known in advance. Code to build CAS and CI expansions use different string orderings, so currently mixing the two is not possible.

hphratchian added a commit that referenced this issue Mar 30, 2024
@hphratchian
Merge pull request #73 from hphratchian/master
449008b 
Bug fix and version update.
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@leethomo86 @A-Mahler