XAS_TDP| SOC performance refactoring + SOC oscillator strengths

cp2k · Oct 9, 2019 · e1f9221 · e1f9221
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commit e1f9221
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diff --git a/src/xas_tdp_atom.F b/src/xas_tdp_atom.F
@@ -1055,7 +1055,7 @@ SUBROUTINE pade_kernel_singlet(n, rho, rs, fxc, eps_rho)
             d2rs = f49*rs(ip)/rho(ip)**2
 
             !the factor 2 comes from the sum of the 2 derivatives
-            fxc(ip) = -two*(d2f*drs**2 - df*d2rs)
+            fxc(ip) = -two*(d2f*drs**2 + df*d2rs)
 
          END IF
       END DO