bug fixes for Marianetti in wann_omega and wann_domega #1
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…d constrained centres
jaemolihm
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VVitale
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Some minor fixes to PR wannier-developers#277
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keep up to date develop branch
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* Update format for `Postw90` and `Appendices` * Update equations and notes format
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* Update format for `Postw90` and `Appendices` * Update equations and notes format
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The change in wann_omega is a correction on the implementation of Eq. (31) of the Marianetti et al. work [PRB 90, 165125 (2014)]. The point is that the first term of Eq. (31) does not have a 1/N factor. This makes the total spread non-negative, which should be true but not the case in the current test.
The change in wann_domega is a correction on the implementation of the first case of Eq. (20).
In this first case, the gradient should equal to the gradient in ordinary wannierization, but the wb(nn) factor was missing.
Jae-Mo Lihm
Seoul National University