Bug fix xTB geo_opt with Broyden mixing SCF (#631)

* Bug fix xTB geo_opt with Broyden mixing SCF * Fix memory leak
cp2k · Nov 18, 2019 · 8164ea4 · 8164ea4
1 parent 04316ae
commit 8164ea4
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Showing 4 changed files with 75 additions and 5 deletions.
diff --git a/src/qs_mixing_utils.F b/src/qs_mixing_utils.F
@@ -197,6 +197,7 @@ SUBROUTINE mixing_allocate(qs_env, mixing_method, p_mix_new, p_delta, nspins, mi
             CALL get_qs_env(qs_env, local_particles=distribution_1d)
             nkind = SIZE(distribution_1d%n_el)
             na = SUM(distribution_1d%n_el(:))
+            IF (ASSOCIATED(mixing_store%atlist)) DEALLOCATE (mixing_store%atlist)
             ALLOCATE (mixing_store%atlist(na))
             mixing_store%nat_local = na
             mixing_store%max_shell = max_shell

diff --git a/src/qs_scf_initialization.F b/src/qs_scf_initialization.F
@@ -243,9 +243,6 @@ SUBROUTINE qs_scf_ensure_scf_env(qs_env, scf_env)
 
       IF (.NOT. ASSOCIATED(scf_env)) THEN ! i.e. for MD this is associated on the second step (it so seems)
          CALL scf_env_create(scf_env)
-!       CALL set_qs_env(qs_env,scf_env=scf_env)
-!       CALL scf_env_release(scf_env)
-!       CALL get_qs_env(qs_env=qs_env,scf_env=scf_env)
       ELSE
          ! Reallocate mixing store, if the g space grid (cell) has changed
          SELECT CASE (scf_env%mixing_method)
@@ -256,8 +253,10 @@ SUBROUTINE qs_scf_ensure_scf_env(qs_env, scf_env)
                ! the new grid are accidentily equal is rather low
                CALL get_qs_env(qs_env, rho=rho)
                CALL qs_rho_get(rho, rho_g=rho_g)
-               IF (SIZE(rho_g(1)%pw%pw_grid%gsq) /= SIZE(scf_env%mixing_store%rhoin(1)%cc)) &
-                  CALL mixing_storage_release(scf_env%mixing_store)
+               IF (ASSOCIATED(scf_env%mixing_store%rhoin)) THEN
+                  IF (SIZE(rho_g(1)%pw%pw_grid%gsq) /= SIZE(scf_env%mixing_store%rhoin(1)%cc)) &
+                     CALL mixing_storage_release(scf_env%mixing_store)
+               END IF
             END IF
          END SELECT
       END IF

diff --git a/tests/xTB/regtest-5/Ru_geo.inp b/tests/xTB/regtest-5/Ru_geo.inp
@@ -0,0 +1,69 @@
+&GLOBAL
+   PROJECT Ru_geo
+   RUN_TYPE GEO_OPT 
+   PRINT_LEVEL LOW
+&END GLOBAL
+
+&FORCE_EVAL
+   METHOD Quickstep
+   &DFT
+      &QS
+         METHOD xTB
+         &xTB
+            DO_EWALD T
+         &END XTB
+      &END QS
+      &POISSON
+         &EWALD
+            EWALD_TYPE SPME
+         &END EWALD
+      &END POISSON
+      &KPOINTS
+         SCHEME  MONKHORST-PACK  3 3 3 
+      &END KPOINTS
+
+      &SCF
+         MAX_SCF 500
+         SCF_GUESS MOPAC
+         EPS_SCF 1.0E-7
+         ADDED_MOS 400
+         &DIAGONALIZATION
+            ALGORITHM STANDARD
+            EPS_ADAPT 0.01
+         &END DIAGONALIZATION
+         &SMEAR ON
+            METHOD FERMI_DIRAC
+            ELECTRONIC_TEMPERATURE [K] 300
+         &END SMEAR
+         &MIXING
+            METHOD BROYDEN_MIXING
+            ALPHA 0.1
+         &END
+      &END SCF
+
+      &PRINT
+         &MULLIKEN
+            FILENAME=mulliken
+            COMMON_ITERATION_LEVELS 10
+            &EACH
+               MD 1
+            &END EACH
+         &END MULLIKEN
+         &PDOS
+            NLUMO -1
+         &END
+      &END PRINT
+   &END DFT
+
+   &SUBSYS
+      &CELL
+         ABC 2.7330 2.7330 4.3140
+         ALPHA_BETA_GAMMA 90 90 120
+         PERIODIC XYZ
+      &END CELL
+      &COORD
+      Ru   0.9109 1.8221 3.2355
+      Ru   1.8221 0.9109 1.0785
+      &END
+   &END SUBSYS
+&END FORCE_EVAL
diff --git a/tests/xTB/regtest-5/TEST_FILES b/tests/xTB/regtest-5/TEST_FILES
@@ -6,4 +6,5 @@
 AdeThyvdW.inp                              1    1.0E-12             -58.89501875071196
 ice.inp                                    1    1.0E-10             -46.31849039679943
 ice2.inp                                   1    1.0E-10             -46.30633640965694
+Ru_geo.inp                                 1    1.0E-10              -7.01246011345805
 #EOF