Print wannier states coefficients in AO basis#3683
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oschuett merged 2 commits intocp2k:masterfrom Sep 20, 2024
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September 20, 2024 10:45
"FORCE_EVAL/DFT/LOCALIZE/PRINT/WANNIER_STATES" is used * Modify behaviour of the above input section so that it is not ignored when input section " ... /PRINT/WANNIER_CENTERS" is missing
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Print the coefficients of the Wannier states in the AO basis (along with their energies and center coordinates) when input section
FORCE_EVAL/DFT/LOCALIZE/PRINT/WANNIER_STATES is used