Print out correction (#1142)

* xTB pairpotential (A. Hehn) * Adjust regtest * Print atom symbol inSE population analysis * Adjust regtests
cp2k · Oct 27, 2020 · 9a90264 · 9a90264
1 parent d739179
commit 9a90264
Showing 1 changed file with 2 additions and 4 deletions.
diff --git a/src/qs_scf_post_se.F b/src/qs_scf_post_se.F
@@ -532,8 +532,7 @@ SUBROUTINE qs_scf_post_charges(input, logger, qs_env, rho, &
                   " # Atom   Element   Kind        Atomic population", " Net charge"
                DO ikind = 1, nkind
                   CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
-                  CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind)
-                  CALL get_se_param(se_kind, name=aname)
+                  CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind, element_symbol=aname)
                   ana = ADJUSTR(TRIM(ADJUSTL(aname)))
                   DO iatom = 1, nat
                      iat = atomic_kind_set(ikind)%atom_list(iatom)
@@ -550,8 +549,7 @@ SUBROUTINE qs_scf_post_charges(input, logger, qs_env, rho, &
                   "# Atom  Element  Kind  Atomic population (alpha,beta)   Net charge  Spin moment"
                DO ikind = 1, nkind
                   CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
-                  CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind)
-                  CALL get_se_param(se_kind, name=aname)
+                  CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind, element_symbol=aname)
                   ana = ADJUSTR(TRIM(ADJUSTL(aname)))
                   DO iatom = 1, nat
                      iat = atomic_kind_set(ikind)%atom_list(iatom)