Fix actinide EN values (#27)

dftd4 · Jan 12, 2024 · 0f73e33 · 0f73e33
1 parent 578263e
commit 0f73e33
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diff --git a/src/dftd_ncoord.cpp b/src/dftd_ncoord.cpp
@@ -27,15 +27,11 @@
 #include <iostream>
 
 #include "dftd_geometry.h"
-#include "dftd_ncoord.h"
 #include "dftd_matrix.h"
+#include "dftd_ncoord.h"
 
 namespace dftd4 {
 
-// convert bohr (a.u.) to Ångström and back
-static const double autoaa = 0.52917721090449243;
-static const double aatoau = 1.0 / autoaa;
-
 /**
  * Covalent radii (taken from Pyykko and Atsumi, Chem. Eur. J. 15, 2009,
  * 188-197), values for metals decreased by 10 %.
@@ -62,133 +58,44 @@ static const double covalent_rad_d3[119]{
   1.67, 1.58, 1.52, 1.53, 1.54, 1.55, 1.49,                   //  Ac-Am
   1.49, 1.51, 1.51, 1.48, 1.50, 1.56, 1.58,                   //  Cm-No
   1.45, 1.41, 1.34, 1.29, 1.27, 1.21, 1.16, 1.15, 1.09, 1.22, //  Lr-Cn
-  1.22, 1.29, 1.46, 1.58, 1.48, 1.41                          //  Nh-Og
+  1.36, 1.43, 1.46, 1.58, 1.48, 1.57                          //  Nh-Og
 };
 
 /**
  * D3 covalent radii used to construct the coordination number.
  * rad = covalent_rad_d3 * 4.0/3.0 * aatoau
  */
-static const double rad[119]{
-  0.0,
-  0.8062831465047213,
-  1.1590320231005369,
-  3.0235617993927044,
-  2.3684567428576182,
-  1.9401188212769855,
-  1.8897261246204402,
-  1.7889407313073502,
-  1.5873699446811698,
-  1.6125662930094427,
-  1.6881553379942602,
-  3.5274887659581555,
-  3.1495435410340673,
-  2.8471873610947966,
-  2.6204202261403440,
-  2.7715983161099791,
-  2.5700275294837986,
-  2.4944384844989811,
-  2.4188494395141635,
-  4.4345573057759662,
-  3.8802376425539711,
-  3.3511143276602473,
-  3.0739544960492493,
-  3.0487581477209771,
-  2.7715983161099791,
-  2.6960092711251620,
-  2.6204202261403440,
-  2.5196348328272538,
-  2.4944384844989811,
-  2.5448311811555264,
-  2.7464019677817069,
-  2.8219910127665244,
-  2.7464019677817069,
-  2.8975800577513415,
-  2.7715983161099791,
-  2.8723837094230693,
-  2.9479727544078864,
-  4.7621098340435095,
-  4.2077901708215135,
-  3.7038632042560633,
-  3.5022924176298824,
-  3.3259179793319751,
-  3.1243471927057946,
-  2.8975800577513415,
-  2.8471873610947966,
-  2.8471873610947966,
-  2.7212056194534342,
-  2.8975800577513415,
-  3.0991508443775224,
-  3.2251325860188853,
-  3.1747398893623395,
-  3.1747398893623395,
-  3.0991508443775224,
-  3.3259179793319751,
-  3.3007216310037024,
-  5.2660368006089602,
-  4.4345573057759662,
-  4.0818084291801515,
-  3.7038632042560633,
-  3.9810230358670613,
-  3.9558266875387886,
-  3.9306303392105164,
-  3.9054339908822433,
-  3.8046485975691535,
-  3.8298449458974257,
-  3.8046485975691535,
-  3.7794522492408804,
-  3.7542559009126082,
-  3.7542559009126082,
-  3.7290595525843355,
-  3.8550412942256984,
-  3.6786668559277906,
-  3.4518997209733380,
-  3.3007216310037024,
-  3.0991508443775224,
-  2.9731691027361595,
-  2.9227764060796142,
-  2.7967946644382522,
-  2.8219910127665244,
-  2.8471873610947966,
-  3.3259179793319751,
-  3.2755252826754302,
-  3.2755252826754302,
-  3.4267033726450653,
-  3.3007216310037024,
-  3.4770960693016097,
-  3.5778814626147004,
-  5.0644660139827797,
-  4.5605390474173291,
-  4.2077901708215135,
-  3.9810230358670613,
-  3.8298449458974257,
-  3.8550412942256984,
-  3.8802376425539711,
-  3.9054339908822433,
-  3.7542559009126082,
-  3.7542559009126082,
-  3.8046485975691535,
-  3.8046485975691535,
-  3.7290595525843355,
-  3.7794522492408804,
-  3.9306303392105164,
-  3.9810230358670613,
-  3.6534705075995175,
-  3.5526851142864277,
-  3.3763106759885204,
-  3.2503289343471575,
-  3.1999362376906122,
-  3.0487581477209771,
-  2.9227764060796142,
-  2.8975800577513415,
-  2.7464019677817069,
-  3.0739544960492493,
-  3.4267033726450653,
-  3.6030778109429726,
-  3.6786668559277906,
-  3.9810230358670613,
-  3.7290595525843355,
-  3.9558266875387886,
+static double rad[119]{
+  0.00000000000000, 0.80628314650472, 1.15903202310054, 3.02356179939270,
+  2.36845674285762, 1.94011882127699, 1.88972612462044, 1.78894073130735,
+  1.58736994468117, 1.61256629300944, 1.68815533799426, 3.52748876595816,
+  3.14954354103407, 2.84718736109480, 2.62042022614034, 2.77159831610998,
+  2.57002752948380, 2.49443848449898, 2.41884943951416, 4.43455730577597,
+  3.88023764255397, 3.35111432766025, 3.07395449604925, 3.04875814772098,
+  2.77159831610998, 2.69600927112516, 2.62042022614034, 2.51963483282725,
+  2.49443848449898, 2.54483118115553, 2.74640196778171, 2.82199101276652,
+  2.74640196778171, 2.89758005775134, 2.77159831610998, 2.87238370942307,
+  2.94797275440789, 4.76210983404351, 4.20779017082151, 3.70386320425606,
+  3.50229241762988, 3.32591797933198, 3.12434719270579, 2.89758005775134,
+  2.84718736109480, 2.84718736109480, 2.72120561945343, 2.89758005775134,
+  3.09915084437752, 3.22513258601889, 3.17473988936234, 3.17473988936234,
+  3.09915084437752, 3.32591797933198, 3.30072163100370, 5.26603680060896,
+  4.43455730577597, 4.08180842918015, 3.70386320425606, 3.98102303586706,
+  3.95582668753879, 3.93063033921052, 3.90543399088224, 3.80464859756915,
+  3.82984494589743, 3.80464859756915, 3.77945224924088, 3.75425590091261,
+  3.75425590091261, 3.72905955258434, 3.85504129422570, 3.67866685592779,
+  3.45189972097334, 3.30072163100370, 3.09915084437752, 2.97316910273616,
+  2.92277640607961, 2.79679466443825, 2.82199101276652, 2.84718736109480,
+  3.32591797933198, 3.27552528267543, 3.27552528267543, 3.42670337264507,
+  3.30072163100370, 3.47709606930161, 3.57788146261470, 5.06446601398278,
+  4.56053904741733, 4.20779017082151, 3.98102303586706, 3.82984494589743,
+  3.85504129422570, 3.88023764255397, 3.90543399088224, 3.75425590091261,
+  3.75425590091261, 3.80464859756915, 3.80464859756915, 3.72905955258434,
+  3.77945224924088, 3.93063033921052, 3.98102303586706, 3.65347050759952,
+  3.55268511428643, 3.37631067598852, 3.25032893434716, 3.19993623769061,
+  3.04875814772098, 2.92277640607961, 2.89758005775134, 2.74640196778171,
+  3.07395449604925, 3.42670337264507, 3.60307781094297, 3.67866685592779,
+  3.98102303586706, 3.72905955258434, 3.95582668753879,
 };
 
 // pauling EN's
@@ -288,8 +195,8 @@ static const double en[119]{
   1.38, // U
   1.36, // Np
   1.28, // Pu
-  1.13, // Am
-  1.28, // Cm
+  1.30, // Am
+  1.30, // Cm
   1.30, // Bk
   1.30, // Cf
   1.30, // Es

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{-2.7250500231929e-03};
+static const double amf3_ref_energy{-2.7175915776341e-03};
 
-static const double actinides_ref_energy{-2.7575296303044e-01};
+static const double actinides_ref_energy{-2.759592056567113e-01};
 
 extern int test_energy(
   const int n,

diff --git a/test/test_disp2.cpp b/test/test_disp2.cpp
@@ -84,7 +84,7 @@ int test_disp2() {
     actinides_atoms,
     actinides_coord,
     actinides_charge,
-    -2.7594153499942E-01
+    -2.761482717592804E-01
   );
   if (!info == EXIT_SUCCESS) return info;