XC: Bugfix srLDA

cp2k · Mar 12, 2020 · 2dbb97e · 2dbb97e
1 parent e5e83c5
commit 2dbb97e
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/src/xc/xc_sr_lda.F b/src/xc/xc_sr_lda.F
@@ -488,7 +488,7 @@ ELEMENTAL SUBROUTINE ecorrlr_lda(rs, mu, eclr, vclr, ec, ecd)
 
       x = mu*SQRT(rs)
 
-      eclr = (Qrpa(x) + mu**3*(a1 + mu*(a2 + mu*(a3*mu + mu*(a4 + a5*mu**2)))))/((1._dp + b0**2*mu**2)**4)
+      eclr = (Qrpa(x) + mu**3*(a1 + mu*(a2 + mu*(a3 + mu*(a4 + a5*mu**2)))))/((1._dp + b0**2*mu**2)**4)
 
       eclrrs = -8._dp*adib/(1._dp + b0**2*mu**2)*b0*mu**2*eclr + &
                1._dp/((1._dp + b0**2*mu**2)**4)*(mu/(2._dp*SQRT(rs))*Qrpad(x) + &
@@ -709,7 +709,7 @@ ELEMENTAL SUBROUTINE ecorrlr_lsd(rs, z, mu, eclr, vclrup, vclrdown, ec, ecd, ecz
 
       x = mu*SQRT(rs)/phi
 
-      eclr = (phi**3*Qrpa(x) + mu**3*(a1 + mu*(a2 + mu*(a3*mu + mu*(a4 + a5*mu**2)))))/((1._dp + b0**2*mu**2)**4)
+      eclr = (phi**3*Qrpa(x) + mu**3*(a1 + mu*(a2 + mu*(a3 + mu*(a4 + a5*mu**2)))))/((1._dp + b0**2*mu**2)**4)
 
       eclrrs = -8._dp*adib/(1._dp + b0**2*mu**2)*b0*mu**2*eclr + &
                1._dp/((1._dp + b0**2*mu**2)**4)*(phi**2*mu/(2._dp*SQRT(rs))*Qrpad(x) + &