Make OEProp names flexible, to fix CC prop name bug. #2534
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lothian
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Apr 6, 2022
loriab
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Apr 6, 2022
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Reverted the elimination of |
loriab
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Apr 6, 2022
maxscheurer
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Apr 7, 2022
maxscheurer
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Apr 7, 2022
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I'll give @jturney today to review this if he wants, in the name of |
zachglick
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Apr 18, 2022
* Make OEProp names flexible, to fix CC prop name bug. * Begrudgingly restore OEProp.title_ * Amend previous commit
zachglick
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to zachglick/psi4
that referenced
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Apr 18, 2022
* Make OEProp names flexible, to fix CC prop name bug. * Begrudgingly restore OEProp.title_ * Amend previous commit
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Description
This PR changes how
OEPropsaves variables and fixes a bug where "CC ROOT 0" variables were not being set.Previously, OEProp overloaded
title_to refer to both the name used for the density matrix (for print purposes) and for the name used for properties (as a prefix for variable saving purposes). Only one such name can be used.Now, OEProp uses the density matrix's name as the density matrix's name (for print purposes) and for the names used for properties (for variable saving purposes, and with the generality of format strings). Multiples names can be used.
With this, I can now save the CC dipoles as both "CC DIPOLE" and "CC2 DIPOLE", so "CC DIPOLE" can be found. The Psi code that tried to access this was never entered previously because it checked for a 'dipole' variable rather than a 'DIPOLE' variable.
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