Merge pull request #334 from brucefan1983/more_elements

allow for up to 103 elements for nep
brucefan1983 · Dec 1, 2022 · 67c5a99 · 67c5a99
2 parents 31be44d + 79f5c31
commit 67c5a99
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Showing 9 changed files with 14 additions and 13 deletions.
diff --git a/src/force/nep3.cu b/src/force/nep3.cu
@@ -30,7 +30,6 @@ heat transport, Phys. Rev. B. 104, 104309 (2021).
 #include <string>
 #include <vector>
 
-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",

diff --git a/src/force/nep3.cuh b/src/force/nep3.cuh
@@ -15,6 +15,7 @@
 
 #pragma once
 #include "potential.cuh"
+#include "utilities/common.cuh"
 #include "utilities/gpu_vector.cuh"
 
 struct NEP3_Data {
@@ -74,7 +75,7 @@ public:
     bool enabled = false;
     float rc_inner = 1.0f;
     float rc_outer = 2.0f;
-    float atomic_numbers[10];
+    float atomic_numbers[NUM_ELEMENTS];
   };
 
   struct ExpandedBox {

diff --git a/src/force/nep3_multigpu.cu b/src/force/nep3_multigpu.cu
@@ -33,7 +33,6 @@ when there is NVlink, but is also not very bad when there is only PCI-E.
 #include <thrust/scan.h>
 #include <vector>
 
-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",

diff --git a/src/force/nep3_multigpu.cuh b/src/force/nep3_multigpu.cuh
@@ -15,6 +15,7 @@
 
 #pragma once
 #include "potential.cuh"
+#include "utilities/common.cuh"
 #include "utilities/gpu_vector.cuh"
 
 struct NEP3_MULTIGPU_Data {
@@ -106,7 +107,7 @@ public:
     bool enabled = false;
     float rc_inner = 1.0f;
     float rc_outer = 2.0f;
-    float atomic_numbers[10];
+    float atomic_numbers[NUM_ELEMENTS];
   };
 
   NEP3_MULTIGPU(

diff --git a/src/main_nep/dataset.cu b/src/main_nep/dataset.cu
@@ -16,6 +16,7 @@
 #include "dataset.cuh"
 #include "mic.cuh"
 #include "parameters.cuh"
+#include "utilities/common.cuh"
 #include "utilities/error.cuh"
 
 void Dataset::copy_structures(std::vector<Structure>& structures_input, int n1, int n2)
@@ -143,7 +144,7 @@ void Dataset::initialize_gpu_data(Parameters& para)
     }
   }
 
-  type_weight_gpu.resize(MAX_NUM_TYPES);
+  type_weight_gpu.resize(NUM_ELEMENTS);
   energy_ref_gpu.resize(Nc);
   virial_ref_gpu.resize(Nc * 6);
   force_ref_gpu.resize(N * 3);

diff --git a/src/main_nep/nep3.cuh b/src/main_nep/nep3.cuh
@@ -15,6 +15,7 @@
 
 #pragma once
 #include "potential.cuh"
+#include "utilities/common.cuh"
 #include "utilities/gpu_vector.cuh"
 class Parameters;
 class Dataset;
@@ -72,7 +73,7 @@ public:
     bool enabled = false;
     float rc_inner = 1.0f;
     float rc_outer = 2.0f;
-    float atomic_numbers[10];
+    float atomic_numbers[NUM_ELEMENTS];
   };
 
   NEP3(

diff --git a/src/main_nep/parameters.cu b/src/main_nep/parameters.cu
@@ -14,12 +14,12 @@
 */
 
 #include "parameters.cuh"
+#include "utilities/common.cuh"
 #include "utilities/error.cuh"
 #include "utilities/read_file.cuh"
 #include <cmath>
 #include <iostream>
 
-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",
@@ -88,8 +88,8 @@ void Parameters::set_default_parameters()
   batch_size = 1000;             // large enough in most cases
   population_size = 50;          // almost optimal
   maximum_generation = 100000;   // a good starting point
-  type_weight_cpu.resize(MAX_NUM_TYPES);
-  for (int n = 0; n < MAX_NUM_TYPES; ++n) {
+  type_weight_cpu.resize(NUM_ELEMENTS);
+  for (int n = 0; n < NUM_ELEMENTS; ++n) {
     type_weight_cpu[n] = 1.0f; // uniform weight by default
   }
   enable_zbl = false; // default is not to include ZBL
@@ -408,8 +408,8 @@ void Parameters::parse_type(const char** param, int num_param)
     PRINT_INPUT_ERROR("number of types should be integer.\n");
   }
 
-  if (num_types < 1 || num_types > MAX_NUM_TYPES) {
-    PRINT_INPUT_ERROR("number of types should >=1 and <= MAX_NUM_TYPES.");
+  if (num_types < 1 || num_types > NUM_ELEMENTS) {
+    PRINT_INPUT_ERROR("number of types should >=1 and <= NUM_ELEMENTS.");
   }
   if (num_param != 2 + num_types) {
     PRINT_INPUT_ERROR("number of types and the number of listed elements do not match.\n");

diff --git a/src/main_nep/parameters.cuh b/src/main_nep/parameters.cuh
@@ -18,8 +18,6 @@
 #include <string>
 #include <vector>
 
-#define MAX_NUM_TYPES 10
-
 class Parameters
 {
 public:

diff --git a/src/utilities/common.cuh b/src/utilities/common.cuh
@@ -15,6 +15,7 @@
 
 #pragma once
 
+const int NUM_ELEMENTS = 103;
 #define PI 3.14159265358979
 #define K_B 8.617343e-5                              // Boltzmann's constant
 #define K_C 14.399645                                // 1/(4*PI*epsilon_0)