Bug fix for TDDFT Triplet states with libxc functionals (#3032)

cp2k · Oct 11, 2023 · 0735bf4 · 0735bf4
1 parent 5db0f86
commit 0735bf4
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/src/xc/xc.F b/src/xc/xc.F
@@ -2770,6 +2770,7 @@ SUBROUTINE xc_calc_2nd_deriv_analytical(v_xc, v_xc_tau, deriv_set, rho_set, rho1
                CALL prepare_dr1dr(drb1drb, drhob, drho1b)
                CALL prepare_dr1dr(dr1dr, drho, drho1)
             ELSE
+               CALL prepare_dr1dr(drb1drb, drhob, drho1b)
                CALL prepare_dr1dr_ab(dr1dr, drhoa, drhob, drho1a, drho1b, fac)
             END IF