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Update RELAX_MULTIPLICITY description

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Yury 2025-08-21 16:46:02 -04:00 • committed by Rocco Meli
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src/input_cp2k_dft.F
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@ -217,7 +217,15 @@ CONTAINS
"of alpha and beta MOs due to the initially "// &
"defined multiplicity, but rather follow the Aufbau principle. "// &
"A value greater than zero activates this option. "// &
"Larger tolerance values increase the probability for a spin flip. "// &
"If alpha/beta MOs differ in energy less than this tolerance, "// &
"then alpha-MO occupation is preferred even if it is higher "// &
"in energy (within the tolerance). "// &
"Such spin-symmetry broken (spin-polarized) occupation is used "// &
"as SCF input, which (is assumed to) bias the SCF "// &
"towards a spin-polarized solution. "// &
"Thus, larger tolerance increases chances of ending up "// &
"with spin-polarization. "// &
"More details in a GitHub `thread <https://github.com/cp2k/cp2k/issues/4389>`. "// &
"This option is only valid for unrestricted (i.e. spin polarised) "// &
"Kohn-Sham (UKS) calculations.", &
usage="RELAX_MULTIPLICITY 0.00001", &