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Fixes the size of the reduced charge matrix from eHT calculations #2864

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merged 4 commits into from
Dec 27, 2019
Merged

Fixes the size of the reduced charge matrix from eHT calculations #2864

merged 4 commits into from
Dec 27, 2019

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greglandrum
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The matrix that was being returned was numAtoms x numAtoms. It should be numAtoms x numOrbitals. This fixes that.

The reference values in the tests are from a calculation run using the bind command line tool.

@greglandrum greglandrum added this to the 2019_09_3 milestone Dec 26, 2019
@bp-kelley
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The failure was in the sim pickers, so I'm going to ignore it :)

@bp-kelley bp-kelley merged commit f959681 into rdkit:master Dec 27, 2019
greglandrum added a commit that referenced this pull request Jan 9, 2020
@greglandrum
Fixes the size of the reduced charge matrix from eHT calculations (#2864
4b45b92 
)

* Fix the shape of the reduced charge matrix

* Test reduced charge mat

* update python tests

* add numOrbitals, numElectrons to results structure
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