TDDFT: Fix single precision float

cp2k · Mar 13, 2022 · a400cd2 · a400cd2
1 parent 4cbb324
commit a400cd2
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/src/qs_tddfpt2_methods.F b/src/qs_tddfpt2_methods.F
@@ -944,8 +944,8 @@ SUBROUTINE assign_state(qs_env, matrix_s, evects, mos, fingerprint, my_state)
          !
          ALLOCATE (dv(nstate))
          DO is = 1, nstate
-            dvp = SQRT(SUM((fingerprint(:, :) + charges(:, :, is))**2)/FLOAT(natom))
-            dvm = SQRT(SUM((fingerprint(:, :) - charges(:, :, is))**2)/FLOAT(natom))
+            dvp = SQRT(SUM((fingerprint(:, :) + charges(:, :, is))**2)/REAL(natom, dp))
+            dvm = SQRT(SUM((fingerprint(:, :) - charges(:, :, is))**2)/REAL(natom, dp))
             dv(is) = MIN(dvp, dvm)
          END DO
          !