Higher precision for new ADMM force regtests

cp2k · Aug 7, 2023 · e7df6e8 · e7df6e8
1 parent da72331
commit e7df6e8
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Showing 7 changed files with 33 additions and 9 deletions.
diff --git a/tests/QS/regtest-admm-qps-2/H2O-ADMMP-GAPW_force.inp b/tests/QS/regtest-admm-qps-2/H2O-ADMMP-GAPW_force.inp
@@ -5,7 +5,7 @@
         BASIS_SET_FILE_NAME BASIS_ADMM_UZH
         POTENTIAL_FILE_NAME POTENTIAL_UZH
         &MGRID
-            CUTOFF 200
+            CUTOFF 240
             REL_CUTOFF 40
         &END MGRID
         &AUXILIARY_DENSITY_MATRIX_METHOD
@@ -30,6 +30,10 @@
                   POTENTIAL_TYPE TRUNCATED
                   CUTOFF_RADIUS 2.0
                 &END
+                &SCREENING
+                   EPS_SCHWARZ 1.0E-10
+                   EPS_SCHWARZ_FORCES 1.0E-10
+                &END
             &END
         &END XC
     &END DFT

diff --git a/tests/QS/regtest-admm-qps-2/H2O-ADMMQ-OPTX_geopt.inp b/tests/QS/regtest-admm-qps-2/H2O-ADMMQ-OPTX_geopt.inp
@@ -5,7 +5,7 @@
         BASIS_SET_FILE_NAME BASIS_ADMM_UZH
         POTENTIAL_FILE_NAME POTENTIAL_UZH
         &MGRID
-            CUTOFF 200
+            CUTOFF 240
             REL_CUTOFF 40
         &END MGRID
         &AUXILIARY_DENSITY_MATRIX_METHOD
@@ -31,6 +31,10 @@
                   POTENTIAL_TYPE TRUNCATED
                   CUTOFF_RADIUS 2.0
                 &END
+                &SCREENING
+                   EPS_SCHWARZ 1.0E-10
+                   EPS_SCHWARZ_FORCES 1.0E-10
+                &END
             &END
         &END XC
     &END DFT

diff --git a/tests/QS/regtest-admm-qps-2/H2O-ADMMS-HYB_stress.inp b/tests/QS/regtest-admm-qps-2/H2O-ADMMS-HYB_stress.inp
@@ -11,7 +11,7 @@
         BASIS_SET_FILE_NAME BASIS_ADMM_UZH
         POTENTIAL_FILE_NAME POTENTIAL_UZH
         &MGRID
-            CUTOFF 200
+            CUTOFF 240
             REL_CUTOFF 40
         &END MGRID
         &AUXILIARY_DENSITY_MATRIX_METHOD
@@ -39,6 +39,10 @@
                   POTENTIAL_TYPE TRUNCATED
                   CUTOFF_RADIUS 2.0
                 &END
+                &SCREENING
+                   EPS_SCHWARZ 1.0E-10
+                   EPS_SCHWARZ_FORCES 1.0E-10
+                &END
             &END
         &END XC
     &END DFT

diff --git a/tests/QS/regtest-admm-qps-2/O2-ADMMP-HYB_geopt.inp b/tests/QS/regtest-admm-qps-2/O2-ADMMP-HYB_geopt.inp
@@ -35,6 +35,10 @@
             &END XC_FUNCTIONAL
             &HF
                 FRACTION 0.45
+                &SCREENING
+                   EPS_SCHWARZ 1.0E-10
+                   EPS_SCHWARZ_FORCES 1.0E-10
+                &END
             &END
         &END XC
     &END DFT

diff --git a/tests/QS/regtest-admm-qps-2/O2-ADMMQ-GAPW_stress.inp b/tests/QS/regtest-admm-qps-2/O2-ADMMQ-GAPW_stress.inp
@@ -11,7 +11,7 @@
         BASIS_SET_FILE_NAME BASIS_ADMM_UZH
         POTENTIAL_FILE_NAME POTENTIAL_UZH
         &MGRID
-            CUTOFF 200
+            CUTOFF 240
             REL_CUTOFF 40
         &END MGRID
         &AUXILIARY_DENSITY_MATRIX_METHOD
@@ -38,6 +38,10 @@
                   POTENTIAL_TYPE TRUNCATED
                   CUTOFF_RADIUS 2.0
                 &END
+                &SCREENING
+                   EPS_SCHWARZ 1.0E-10
+                   EPS_SCHWARZ_FORCES 1.0E-10
+                &END
             &END
         &END XC
     &END DFT

diff --git a/tests/QS/regtest-admm-qps-2/O2-ADMMS-OPTX_force.inp b/tests/QS/regtest-admm-qps-2/O2-ADMMS-OPTX_force.inp
@@ -5,7 +5,7 @@
         BASIS_SET_FILE_NAME BASIS_ADMM_UZH
         POTENTIAL_FILE_NAME POTENTIAL_UZH
         &MGRID
-            CUTOFF 200
+            CUTOFF 240
             REL_CUTOFF 40
         &END MGRID
         &AUXILIARY_DENSITY_MATRIX_METHOD
@@ -34,6 +34,10 @@
             &END XC_FUNCTIONAL
             &HF
                 FRACTION 1.0
+                &SCREENING
+                   EPS_SCHWARZ 1.0E-10
+                   EPS_SCHWARZ_FORCES 1.0E-10
+                &END
             &END
         &END XC
     &END DFT

diff --git a/tests/QS/regtest-admm-qps-2/TEST_FILES b/tests/QS/regtest-admm-qps-2/TEST_FILES
@@ -2,9 +2,9 @@
 # the second field tells which test should be run in order to compare with the last available output
 # see regtest/TEST_FILES
 H2O-ADMMP-GAPW_force.inp                                0      
-H2O-ADMMQ-OPTX_geopt.inp                               11      1.0e-10            -16.883429678953330
-H2O-ADMMS-HYB_stress.inp                               31      1.0e-8               2.10852784020E+00
-O2-ADMMP-HYB_geopt.inp                                 11      1.0e-10            -31.768410587137119
-O2-ADMMQ-GAPW_stress.inp                               31      1.0e-8               2.68528026741E+00
+H2O-ADMMQ-OPTX_geopt.inp                               11      1.0e-10            -16.883674379799505
+H2O-ADMMS-HYB_stress.inp                               31      1.0e-8               2.12343399949E+00
+O2-ADMMP-HYB_geopt.inp                                 11      1.0e-10            -31.768410590536480
+O2-ADMMQ-GAPW_stress.inp                               31      1.0e-8               2.68914575665E+00
 O2-ADMMS-OPTX_force.inp                                 0  
 #EOF