Fix simplified ADMM input

cp2k · Dec 19, 2023 · 7614ada · 7614ada
1 parent 2b6ea54
commit 7614ada
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Showing 4 changed files with 13 additions and 13 deletions.
diff --git a/src/cp_control_utils.F b/src/cp_control_utils.F
@@ -258,17 +258,17 @@ SUBROUTINE read_dft_control(dft_control, dft_section)
             dft_control%admm_control%scaling_model = method_id
          CASE (admm1_type)
             ! METHOD BASIS_PROJECTION
-            ! ADMM_PURIFICATION_METHOD NONE
+            ! ADMM_PURIFICATION_METHOD choose
             ! EXCH_SCALING_MODEL NONE
-            dft_control%admm_control%purification_method = do_admm_purify_none
+            CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", i_val=method_id)
+            dft_control%admm_control%purification_method = method_id
             dft_control%admm_control%method = do_admm_basis_projection
             dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
          CASE (admm2_type)
             ! METHOD BASIS_PROJECTION
-            ! ADMM_PURIFICATION_METHOD choose
+            ! ADMM_PURIFICATION_METHOD NONE
             ! EXCH_SCALING_MODEL NONE
-            CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%ADMM_PURIFICATION_METHOD", i_val=method_id)
-            dft_control%admm_control%purification_method = method_id
+            dft_control%admm_control%purification_method = do_admm_purify_none
             dft_control%admm_control%method = do_admm_basis_projection
             dft_control%admm_control%scaling_model = do_admm_exch_scaling_none
          CASE (admms_type)

diff --git a/tests/QS/regtest-admm-type/H2O-ADMM1.inp b/tests/QS/regtest-admm-type/H2O-ADMM1.inp
@@ -12,7 +12,7 @@
     POTENTIAL_FILE_NAME POTENTIAL_UZH
     &AUXILIARY_DENSITY_MATRIX_METHOD
       ADMM_TYPE ADMM1
-      EXCH_CORRECTION_FUNC PBEX
+      EXCH_CORRECTION_FUNC NONE
     &END AUXILIARY_DENSITY_MATRIX_METHOD
     &MGRID
       CUTOFF 200
@@ -26,6 +26,10 @@
       IGNORE_CONVERGENCE_FAILURE
       MAX_SCF 5
       SCF_GUESS ATOMIC
+      &OT
+        MINIMIZER DIIS
+        PRECONDITIONER FULL_ALL
+      &END OT
     &END SCF
     &XC
       &HF

diff --git a/tests/QS/regtest-admm-type/H2O-ADMM2.inp b/tests/QS/regtest-admm-type/H2O-ADMM2.inp
@@ -12,7 +12,7 @@
     POTENTIAL_FILE_NAME POTENTIAL_UZH
     &AUXILIARY_DENSITY_MATRIX_METHOD
       ADMM_TYPE ADMM2
-      EXCH_CORRECTION_FUNC NONE
+      EXCH_CORRECTION_FUNC PBEX
     &END AUXILIARY_DENSITY_MATRIX_METHOD
     &MGRID
       CUTOFF 200
@@ -26,10 +26,6 @@
       IGNORE_CONVERGENCE_FAILURE
       MAX_SCF 5
       SCF_GUESS ATOMIC
-      &OT
-        MINIMIZER DIIS
-        PRECONDITIONER FULL_ALL
-      &END OT
     &END SCF
     &XC
       &HF

diff --git a/tests/QS/regtest-admm-type/TEST_FILES b/tests/QS/regtest-admm-type/TEST_FILES
@@ -1,8 +1,8 @@
 # runs are executed in the same order as in this file
 # the second field tells which test should be run in order to compare with the last available output
 # see regtest/TEST_FILES
-H2O-ADMM1.inp                                          11      1e-10             -16.718556848108
-H2O-ADMM2.inp                                          11      1e-10             -16.806632978548
+H2O-ADMM1.inp                                          11      1e-10             -16.806632978548
+H2O-ADMM2.inp                                          11      1e-10             -16.718556848108
 H2O-ADMMP-GAPW.inp                                     11      1e-10             -16.701137600827
 H2O-ADMMQ-OPTX.inp                                     11      1e-10             -16.813276281820
 H2O-ADMMS-HYB.inp                                      11      1e-10             -17.056296138649