Fix reference CN for Ac and Cm (#29)

dftd4 · Jan 15, 2024 · e8145e8 · e8145e8
1 parent 121eb8e
commit e8145e8
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Showing 3 changed files with 14 additions and 14 deletions.
diff --git a/include/dftd_parameters.h b/include/dftd_parameters.h
@@ -5313,11 +5313,11 @@ static const int refc94[7]{
 // 95
 static const double refcn95[6]{
   +0.00000000000000,
-  +0.76201480627060,
-  +1.54385828971863,
-  +2.39868640899658,
-  +3.99497199058533,
-  +4.80997991561890,
+  +0.78272187709808,
+  +1.58581125736237,
+  +2.46386861801147,
+  +4.10353183746338,
+  +4.94068670272827,
 };
 static const double refq95[6]{
   +0.00000000000000,
@@ -5397,12 +5397,12 @@ static const int refc95[6]{
 // 96
 static const double refcn96[7]{
   +0.00000000000000,
-  +0.83212512731552,
-  +1.64380240440369,
-  +2.46540093421936,
-  +3.25204372406006,
-  +4.04486131668091,
-  +4.84447526931763,
+  +0.83474421501160,
+  +1.64897620677948,
+  +2.47316074371338,
+  +3.26227951049805,
+  +4.05759239196777,
+  +4.85972309112549,
 };
 static const double refq96[7]{
   +0.00000000000000,

diff --git a/test/test_disp.h b/test/test_disp.h
@@ -24,9 +24,9 @@ static const double mb16_43_01_ref_energy{-2.5882588037023E-02};
 
 static const double rost61_m1_ref_energy{-3.4287391104745E-02};
 
-static const double amf3_ref_energy{-2.7175915776341e-03};
+static const double amf3_ref_energy{-2.7238862689481E-03};
 
-static const double actinides_ref_energy{-2.759592056567113e-01};
+static const double actinides_ref_energy{-2.758574011776306E-01};
 
 extern int test_energy(
   const int n,

diff --git a/test/test_disp2.cpp b/test/test_disp2.cpp
@@ -93,7 +93,7 @@ int test_disp2() {
     actinides_atoms,
     actinides_coord,
     actinides_charge,
-    -2.761482717592804E-01
+    -2.760462533236626E-01
   );
   if (!info == EXIT_SUCCESS) return info;