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density matrix from molecular orbital coefficients #19

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tommyh-ECL opened this issue Apr 17, 2024 · 2 comments

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Density matrix en...

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tommyh-ECL commented Apr 17, 2024

Create endpoint for calculating the density matrix for a given molecule using the molecular orbital coefficients in a SCF calculation.

tommyh-ECL added this to the Density matrix endpoint milestone

tommyh-ECL assigned yiwenwang47

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Leticia-maria commented Apr 17, 2024

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yiwenwang47 commented Apr 17, 2024 •

edited

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mf.make_rdm1()

seems to be enough according to their source code.

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