Fix for energies of virtual Pipek-Mezey (PM) localized orbitals #1063
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Added new test for PM localization and updated existing test output. There were also minor changes in the setup of the Boys localization in the driver routine to render the use of movecs spin component 1 explicit.
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@jautschbach thanks for the contribution |
edoapra
approved these changes
Jan 16, 2025
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Virtual PM localized MOs were printed with incorrect energies, now fixed. Updated existing test output. Simplified PM loc. calling sequence (occ, vir) in localization driver. Output of PM LMOs was updated slightly with a description and to match future code updates for IBOs. Additional test for PM localization was added.
There were also minor changes in the setup of the Boys localization in the driver routine to render the use of movecs spin component 1 explicit, to facilitate a possible extension to cover spin-unrestricted cases.