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Adjust sigma threshold (libxc uses the square of this value)

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Daniel Mejia-Rodriguez 2022-12-19 16:17:25 -08:00 • committed by edoapra
parent b8628e3ea6
commit e906d1556f
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1 changed files with 1 additions and 1 deletions
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src/nwdft/libxc/nwchem_libxc_compute.F
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@ -161,7 +161,7 @@
call xc_f03_func_init(xcfunc,libxc_funcs(ifunc),polarized)
call xc_f03_func_set_dens_threshold(xcfunc, tol_rho)
#if XC_MAJOR_VERSION > 4
call xc_f03_func_set_sigma_threshold(xcfunc, tol_rho**2)
call xc_f03_func_set_sigma_threshold(xcfunc, tol_rho)
call xc_f03_func_set_zeta_threshold(xcfunc, 1d-10)
#endif
select case(libxc_family(ifunc))