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ROHF guess fix #570

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merged 3 commits into from Jan 15, 2017
Merged

ROHF guess fix #570

merged 3 commits into from Jan 15, 2017

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dgasmith
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@dgasmith dgasmith commented Jan 13, 2017

Description

Ensures that the Ct_ array is built when using initial guesses with ROHF Wavefunctions. Thereby fixing GUESS READ for ROHF Wavefunctions.

As a note this still wont quite work for CUHF as we do not have a full orthogonal basis available. However, it works much better than for ROHF and generally stays in the same minima.

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  • Ready to go

@dgasmith dgasmith force-pushed the rohf_guess branch 2 times, most recently from 5a47193 to 997b132 Compare January 13, 2017 23:52
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@andysim andysim left a comment

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great work @dgasmith!

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@amjames amjames left a comment

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Looks good

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@loriab loriab left a comment

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lgtm

@loriab loriab merged commit ff1f23f into psi4:master Jan 15, 2017
@dgasmith dgasmith deleted the rohf_guess branch February 11, 2017 16:54
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4 participants