Reduce the number of dimer distances in the tests

dftbplus · Nov 22, 2024 · 3e13f28 · 3e13f28
1 parent 6a5915c
commit 3e13f28
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Showing 42 changed files with 174 additions and 2,458 deletions.
diff --git a/test/prog/sktable/CAMY-B3LYP/Non-Relativistic/_C-C.skf b/test/prog/sktable/CAMY-B3LYP/Non-Relativistic/_C-C.skf
diff --git a/test/prog/sktable/CAMY-B3LYP/Non-Relativistic/_C-N.skf b/test/prog/sktable/CAMY-B3LYP/Non-Relativistic/_C-N.skf
diff --git a/test/prog/sktable/CAMY-B3LYP/Non-Relativistic/_N-C.skf b/test/prog/sktable/CAMY-B3LYP/Non-Relativistic/_N-C.skf
diff --git a/test/prog/sktable/CAMY-B3LYP/Non-Relativistic/_N-N.skf b/test/prog/sktable/CAMY-B3LYP/Non-Relativistic/_N-N.skf
diff --git a/test/prog/sktable/CAMY-B3LYP/Non-Relativistic/skdef.hsd b/test/prog/sktable/CAMY-B3LYP/Non-Relativistic/skdef.hsd
@@ -99,10 +99,10 @@ OnecenterParameters {
 TwoCenterParameters {
 
   $EqGrid = EquidistantGrid {
-      GridStart = 0.6
-      GridSeparation = 0.02
+      GridStart = 6.0
+      GridSeparation = 0.2
       Tolerance = 5e-5
-      MaxDistance = -1.4
+      MaxDistance = -6.5
   }
 
   $SkTwocnt_300_150 = Sktwocnt {

diff --git a/test/prog/sktable/CAMY-PBEh/Non-Relativistic/_N-N.skf b/test/prog/sktable/CAMY-PBEh/Non-Relativistic/_N-N.skf
diff --git a/test/prog/sktable/CAMY-PBEh/Non-Relativistic/_N-O.skf b/test/prog/sktable/CAMY-PBEh/Non-Relativistic/_N-O.skf
diff --git a/test/prog/sktable/CAMY-PBEh/Non-Relativistic/_O-N.skf b/test/prog/sktable/CAMY-PBEh/Non-Relativistic/_O-N.skf
diff --git a/test/prog/sktable/CAMY-PBEh/Non-Relativistic/_O-O.skf b/test/prog/sktable/CAMY-PBEh/Non-Relativistic/_O-O.skf
diff --git a/test/prog/sktable/CAMY-PBEh/Non-Relativistic/skdef.hsd b/test/prog/sktable/CAMY-PBEh/Non-Relativistic/skdef.hsd
@@ -103,10 +103,10 @@ OnecenterParameters {
 TwoCenterParameters {
 
   $EqGrid = EquidistantGrid {
-      GridStart = 0.6
-      GridSeparation = 0.02
+      GridStart = 5.0
+      GridSeparation = 0.2
       Tolerance = 5e-5
-      MaxDistance = -1.4
+      MaxDistance = -5.5
   }
 
   $SkTwocnt_300_150 = Sktwocnt {

diff --git a/test/prog/sktable/GGA-PBE96/Non-Relativistic/_N-N.skf b/test/prog/sktable/GGA-PBE96/Non-Relativistic/_N-N.skf
diff --git a/test/prog/sktable/GGA-PBE96/Non-Relativistic/_N-O.skf b/test/prog/sktable/GGA-PBE96/Non-Relativistic/_N-O.skf
diff --git a/test/prog/sktable/GGA-PBE96/Non-Relativistic/_O-N.skf b/test/prog/sktable/GGA-PBE96/Non-Relativistic/_O-N.skf
diff --git a/test/prog/sktable/GGA-PBE96/Non-Relativistic/_O-O.skf b/test/prog/sktable/GGA-PBE96/Non-Relativistic/_O-O.skf
diff --git a/test/prog/sktable/GGA-PBE96/Non-Relativistic/skdef.hsd b/test/prog/sktable/GGA-PBE96/Non-Relativistic/skdef.hsd
@@ -95,10 +95,10 @@ OnecenterParameters {
 TwoCenterParameters {
 
   $EqGrid = EquidistantGrid {
-      GridStart = 0.6
-      GridSeparation = 0.02
+      GridStart = 4.0
+      GridSeparation = 0.2
       Tolerance = 5e-5
-      MaxDistance = -1.4
+      MaxDistance = -4.5
   }
 
   $SkTwocnt_300_150 = Sktwocnt {

diff --git a/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_C-C.skf b/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_C-C.skf
diff --git a/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_C-N.skf b/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_C-N.skf
diff --git a/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_N-C.skf b/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_N-C.skf
diff --git a/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_N-N.skf b/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_N-N.skf
diff --git a/test/prog/sktable/HYB-B3LYP/Non-Relativistic/skdef.hsd b/test/prog/sktable/HYB-B3LYP/Non-Relativistic/skdef.hsd
@@ -95,10 +95,10 @@ OnecenterParameters {
 TwoCenterParameters {
 
   $EqGrid = EquidistantGrid {
-      GridStart = 0.6
-      GridSeparation = 0.02
+      GridStart = 3.0
+      GridSeparation = 0.2
       Tolerance = 5e-5
-      MaxDistance = -1.4
+      MaxDistance = -3.5
   }
 
   $SkTwocnt_300_150 = Sktwocnt {

diff --git a/test/prog/sktable/HYB-PBE0/Non-Relativistic/_C-C.skf b/test/prog/sktable/HYB-PBE0/Non-Relativistic/_C-C.skf
diff --git a/test/prog/sktable/HYB-PBE0/Non-Relativistic/_C-N.skf b/test/prog/sktable/HYB-PBE0/Non-Relativistic/_C-N.skf
diff --git a/test/prog/sktable/HYB-PBE0/Non-Relativistic/_N-C.skf b/test/prog/sktable/HYB-PBE0/Non-Relativistic/_N-C.skf
diff --git a/test/prog/sktable/HYB-PBE0/Non-Relativistic/_N-N.skf b/test/prog/sktable/HYB-PBE0/Non-Relativistic/_N-N.skf
diff --git a/test/prog/sktable/HYB-PBE0/Non-Relativistic/skdef.hsd b/test/prog/sktable/HYB-PBE0/Non-Relativistic/skdef.hsd
@@ -95,10 +95,10 @@ OnecenterParameters {
 TwoCenterParameters {
 
   $EqGrid = EquidistantGrid {
-      GridStart = 0.6
-      GridSeparation = 0.02
+      GridStart = 3.6
+      GridSeparation = 0.2
       Tolerance = 5e-5
-      MaxDistance = -1.4
+      MaxDistance = -4.1
   }
 
   $SkTwocnt_300_150 = Sktwocnt {

diff --git a/test/prog/sktable/LCY-BNL/Non-Relativistic/_N-N.skf b/test/prog/sktable/LCY-BNL/Non-Relativistic/_N-N.skf
diff --git a/test/prog/sktable/LCY-BNL/Non-Relativistic/_N-O.skf b/test/prog/sktable/LCY-BNL/Non-Relativistic/_N-O.skf
diff --git a/test/prog/sktable/LCY-BNL/Non-Relativistic/_O-N.skf b/test/prog/sktable/LCY-BNL/Non-Relativistic/_O-N.skf
diff --git a/test/prog/sktable/LCY-BNL/Non-Relativistic/_O-O.skf b/test/prog/sktable/LCY-BNL/Non-Relativistic/_O-O.skf
diff --git a/test/prog/sktable/LCY-BNL/Non-Relativistic/skdef.hsd b/test/prog/sktable/LCY-BNL/Non-Relativistic/skdef.hsd
@@ -95,10 +95,10 @@ OnecenterParameters {
 TwoCenterParameters {
 
   $EqGrid = EquidistantGrid {
-      GridStart = 0.6
-      GridSeparation = 0.02
+      GridStart = 1.0
+      GridSeparation = 0.2
       Tolerance = 5e-5
-      MaxDistance = -1.4
+      MaxDistance = -1.5
   }
 
   $SkTwocnt_300_150 = Sktwocnt {

diff --git a/test/prog/sktable/LCY-PBE96/Non-Relativistic/_N-N.skf b/test/prog/sktable/LCY-PBE96/Non-Relativistic/_N-N.skf
diff --git a/test/prog/sktable/LCY-PBE96/Non-Relativistic/_N-O.skf b/test/prog/sktable/LCY-PBE96/Non-Relativistic/_N-O.skf
diff --git a/test/prog/sktable/LCY-PBE96/Non-Relativistic/_O-N.skf b/test/prog/sktable/LCY-PBE96/Non-Relativistic/_O-N.skf
diff --git a/test/prog/sktable/LCY-PBE96/Non-Relativistic/_O-O.skf b/test/prog/sktable/LCY-PBE96/Non-Relativistic/_O-O.skf
diff --git a/test/prog/sktable/LCY-PBE96/Non-Relativistic/skdef.hsd b/test/prog/sktable/LCY-PBE96/Non-Relativistic/skdef.hsd
@@ -95,10 +95,10 @@ OnecenterParameters {
 TwoCenterParameters {
 
   $EqGrid = EquidistantGrid {
-      GridStart = 0.6
-      GridSeparation = 0.02
+      GridStart = 2.0
+      GridSeparation = 0.2
       Tolerance = 5e-5
-      MaxDistance = -1.4
+      MaxDistance = -2.5
   }
 
   $SkTwocnt_300_150 = Sktwocnt {

diff --git a/test/prog/sktable/LDA-PW91/Non-Relativistic/Power/_C-C.skf b/test/prog/sktable/LDA-PW91/Non-Relativistic/Power/_C-C.skf
diff --git a/test/prog/sktable/LDA-PW91/Non-Relativistic/Power/_C-O.skf b/test/prog/sktable/LDA-PW91/Non-Relativistic/Power/_C-O.skf
diff --git a/test/prog/sktable/LDA-PW91/Non-Relativistic/Power/_O-C.skf b/test/prog/sktable/LDA-PW91/Non-Relativistic/Power/_O-C.skf
diff --git a/test/prog/sktable/LDA-PW91/Non-Relativistic/Power/_O-O.skf b/test/prog/sktable/LDA-PW91/Non-Relativistic/Power/_O-O.skf
diff --git a/test/prog/sktable/LDA-PW91/Non-Relativistic/Power/skdef.hsd b/test/prog/sktable/LDA-PW91/Non-Relativistic/Power/skdef.hsd
@@ -163,9 +163,9 @@ TwoCenterParameters {
 
   $EqGrid = EquidistantGrid {
       GridStart = 0.6
-      GridSeparation = 0.02
+      GridSeparation = 0.2
       Tolerance = 5e-5
-      MaxDistance = -1.4
+      MaxDistance = -1.1
   }
 
   $SkTwocnt_300_150 = Sktwocnt {

diff --git a/test/prog/sktable/LDA-PW91/Non-Relativistic/WS/_C-C.skf b/test/prog/sktable/LDA-PW91/Non-Relativistic/WS/_C-C.skf
diff --git a/test/prog/sktable/LDA-PW91/Non-Relativistic/WS/skdef.hsd b/test/prog/sktable/LDA-PW91/Non-Relativistic/WS/skdef.hsd
@@ -60,9 +60,9 @@ TwoCenterParameters {
 
   $EqGrid = EquidistantGrid {
       GridStart = 0.6
-      GridSeparation = 0.02
+      GridSeparation = 0.2
       Tolerance = 5e-5
-      MaxDistance = -1.4
+      MaxDistance = -1.1
   }
 
   $SkTwocnt_300_150 = Sktwocnt {