Merge pull request brucefan1983#754 from brucefan1983/high_lmax

High lmax

Author: brucefan1983

doc/nep/input_parameters/l_max.rst

@@ -16,6 +16,6 @@ The latter two arguments are optional (as indicated by the curly brackets).
 If there is one value :math:`l_\mathrm{max}^\mathrm{4b}=l_\mathrm{max}^\mathrm{5b}=0`.
 If there are two values :math:`l_\mathrm{max}^\mathrm{5b}=0`.
 
-:math:`l_\mathrm{max}^\mathrm{3b}` can only be 4, :math:`l_\mathrm{max}^\mathrm{4b}` can be 0 or 2, and :math:`l_\mathrm{max}^\mathrm{5b}` can be 0 or 1.
+:math:`l_\mathrm{max}^\mathrm{3b}` can take values from 0 to 8, :math:`l_\mathrm{max}^\mathrm{4b}` can be 0 or 2, and :math:`l_\mathrm{max}^\mathrm{5b}` can be 0 or 1. It is also required to have :math:`l_\mathrm{max}^\mathrm{3b} \geq l_\mathrm{max}^\mathrm{4b} \geq l_\mathrm{max}^\mathrm{5b}`.
 
 The default values are :math:`l_\mathrm{max}^\mathrm{3b}=4`, :math:`l_\mathrm{max}^\mathrm{4b}=2`, and :math:`l_\mathrm{max}^\mathrm{5b}=0`.

src/main_nep/parameters.cu

@@ -730,8 +730,8 @@ void Parameters::parse_l_max(const char** param, int num_param)
   if (L_max < 0) {
     PRINT_INPUT_ERROR("l_max for 3-body descriptors should >= 0.");
   }
-  if (L_max > 4) {
-    PRINT_INPUT_ERROR("l_max for 3-body descriptors should <= 4.");
+  if (L_max > 8) {
+    PRINT_INPUT_ERROR("l_max for 3-body descriptors should <= 8.");
   }
 
   if (num_param >= 3) {