[PWDFT] SIRIUS returns -T S for the entropic term

cp2k · Apr 30, 2024 · 3add494 · 3add494
1 parent b92d9c7
commit 3add494
Showing 1 changed file with 3 additions and 2 deletions.
diff --git a/src/sirius_interface.F b/src/sirius_interface.F
@@ -700,10 +700,11 @@ SUBROUTINE cp_sirius_energy_force(pwdft_env, calculate_forces, calculate_stress_
       CALL sirius_get_energy(gs_handler, 'total', etotal)
       energy%etotal = etotal
 
-      ! extract entropy
+      ! extract entropy (TS returned by sirius is always negative, sign
+      ! convention in QE)
       etotal = 0.0_C_DOUBLE
       CALL sirius_get_energy(gs_handler, 'demet', etotal)
-      energy%entropy = etotal
+      energy%entropy = -etotal
 
       IF (calculate_forces) THEN
          CALL pwdft_env_get(pwdft_env=pwdft_env, forces=forces)