Refactor: move the condition out of cal_sgn in module_xc
#5684
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mohanchen
reviewed
Dec 6, 2024
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| // sgn for threshold mask | ||
| const std::vector<double> sgn = XC_Functional_Libxc::cal_sgn(rho_threshold, grho_threshold, func, nspin, nrxx, rho, sigma); | ||
| const std::vector<double> sgn = (nspin == 2 && func.info->family != XC_FAMILY_LDA && func.info->kind == XC_CORRELATION) |
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the expression is too complicated, try to rewrite this in a simple way
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I will use
cal_sgnfor fxc in LR-TDDFT under a different condition from vxc, leaving the latter unchanged -- but it is blocked by the hard-coded condition.