Merge pull request #660 from brucefan1983/type_cutoff

typewise cutoffs
brucefan1983 · Jul 5, 2024 · 149dddf · 149dddf
2 parents 7998fcc + e1eb104
commit 149dddf
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diff --git a/doc/nep/input_parameters/index.rst b/doc/nep/input_parameters/index.rst
@@ -17,7 +17,9 @@ Below you can find a listing of keywords for the ``nep.in`` input file.
  type
  type_weight
  zbl
+ use_typewise_cutoff_zbl
  cutoff
+ use_typewise_cutoff
  n_max
  basis_size
  l_max

diff --git a/doc/nep/input_parameters/use_typewise_cutoff.rst b/doc/nep/input_parameters/use_typewise_cutoff.rst
@@ -0,0 +1,18 @@
+.. _kw_use_typewise_cutoff:
+.. index::
+ single: use_typewise_cutoff (keyword in nep.in)
+
+:attr:`use_typewise_cutoff`
+===========================
+
+This keyword enables one to use typewise cutoff radii for the radial and angular descriptors of the :term:`NEP` model.
+The syntax is::
+
+ use_typewise_cutoff
+
+without any parameter.
+
+If this keyword is present, the radial cutoff between two elements is the minimum between the global radial cutoff :math:`r_\mathrm{c}^\mathrm{R}` and 2.5 times of the sum of the covalent radii of the two elements, and the angular cutoff between two elements is the minimum between the global angular cutoff :math:`r_\mathrm{c}^\mathrm{A}` and 2.0 times of the sum of the covalent radii of the two elements.
+
+By default, this keyword is not in effect.
+
diff --git a/doc/nep/input_parameters/use_typewise_cutoff_zbl.rst b/doc/nep/input_parameters/use_typewise_cutoff_zbl.rst
@@ -0,0 +1,17 @@
+.. _kw_use_typewise_cutoff_zbl:
+.. index::
+ single: use_typewise_cutoff_zbl (keyword in nep.in)
+
+:attr:`use_typewise_cutoff_zbl`
+===============================
+
+This keyword enables one to use typewise cutoff radii for the ZBL part of the :term:`NEP` model.
+The syntax is::
+
+ use_typewise_cutoff_zbl
+
+without any parameter.
+
+If this keyword is present, the outer ZBL cutoff between two elements is the minimum between the global outer ZBL cutoff :math:`r_\mathrm{outer}^\mathrm{ZBL}` and 0.6 times of the sum of the covalent radii of the two elements, and the inner ZBL cutoff is half of the outer one.
+
+By default, this keyword is not in effect.
diff --git a/src/force/dftd3.cu b/src/force/dftd3.cu
@@ -31,6 +31,7 @@ J. Comput. Chem., 32, 1456 (2011).
 #include "dftd3para.cuh"
 #include "model/box.cuh"
 #include "neighbor.cuh"
+#include "utilities/common.cuh"
 #include <algorithm>
 #include <cctype>
 #include <iostream>
@@ -40,15 +41,14 @@ J. Comput. Chem., 32, 1456 (2011).
 namespace
 {
 const int MN = 10000; // maximum number of neighbors for one atom
-const int NUM_ELEMENTS = 103;
 const std::string ELEMENTS[NUM_ELEMENTS] = {
  "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P",
  "S", "Cl", "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn",
  "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", "Nb", "Mo", "Tc", "Ru", "Rh",
  "Pd", "Ag", "Cd", "In", "Sn", "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd",
  "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W", "Re",
  "Os", "Ir", "Pt", "Au", "Hg", "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th",
- "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", "Md", "No", "Lr"};
+ "Pa", "U", "Np", "Pu"};
 
 void __global__ find_dftd3_coordination_number_small_box(
  DFTD3::DFTD3_Para dftd3_para,