Clean up compute beta for loop

.vscode/launch.json

@@ -0,0 +1,31 @@
+{
+ "configurations": [
+ {
+ "name": "C/C++: g++ build and debug active file",
+ "type": "cppdbg",
+ "request": "launch",
+ "program": "${fileDirname}/${fileBasenameNoExtension}",
+ "args": [],
+ "stopAtEntry": false,
+ "cwd": "${fileDirname}",
+ "environment": [],
+ "externalConsole": false,
+ "MIMode": "gdb",
+ "setupCommands": [
+ {
+ "description": "Enable pretty-printing for gdb",
+ "text": "-enable-pretty-printing",
+ "ignoreFailures": true
+ },
+ {
+ "description": "Set Disassembly Flavor to Intel",
+ "text": "-gdb-set disassembly-flavor intel",
+ "ignoreFailures": true
+ }
+ ],
+ "preLaunchTask": "C/C++: g++ build active file",
+ "miDebuggerPath": "gdb"
+ }
+ ],
+ "version": "2.0.0"
+}

.vscode/settings.json

@@ -1,3 +1,4 @@
 {
- "cmake.configureOnOpen": true
+ "cmake.configureOnOpen": true,
+ "C_Cpp.default.compilerPath": "/gpfs/software/gcc/11.2.0/bin/g++"
 }

.vscode/tasks.json

@@ -0,0 +1,25 @@
+{
+ "tasks": [
+ {
+ "type": "cppbuild",
+ "label": "C/C++: g++ build active file",
+ "command": "/gpfs/software/gcc/11.2.0/bin/g++",
+ "args": [
+ "-fdiagnostics-color=always",
+ "-g",
+ "${file}",
+ "-o",
+ "${fileDirname}/${fileBasenameNoExtension}"
+ ],
+ "options": {
+ "cwd": "${fileDirname}"
+ },
+ "problemMatcher": [
+ "$gcc"
+ ],
+ "group": "build",
+ "detail": "Task generated by Debugger."
+ }
+ ],
+ "version": "2.0.0"
+}

src/apps/molresponse/FrequencyResponse.cpp

@@ -607,37 +607,14 @@ std::pair<Tensor<double>, std::vector<std::string>> QuadraticResponse::compute_b
  auto dipole_vectors = create_dipole(); // x y z
  truncate(world, dipole_vectors, true);
 
- std::vector<int> indices_A;
- std::vector<int> indices_BC;
-
- if (BC_left.num_states() == 4)
- {
- indices_A = {0, 0, 0, 1, 1, 1, 2, 2, 2, 0};
- indices_BC = {0, 1, 2, 0, 1, 2, 0, 1, 2, 3};
- }
- else if (BC_left.num_states() == 6)
- {
- indices_A = {0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2};
- indices_BC = {0, 1, 2, 3, 4, 5, 0, 1, 2, 3, 4, 5, 0, 1, 2, 3, 4, 5};
- }
- else
- {
- indices_A = {0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2};
- indices_BC = {0, 1, 2, 3, 4, 5, 6, 7, 8, 0, 1, 2, 3, 4, 5, 6, 7, 8, 0, 1, 2, 3, 4, 5, 6, 7, 8};
- }
-
- int num_elements = indices_A.size();
-
+ int num_elements = XA.num_states()* BC_left.num_states();
  std::vector<std::string> beta_indices(num_elements);
-
-
  Tensor<double> beta(num_elements);
 
 
- for (int i = 0; i < num_elements; i++)
- {
- auto a = indices_A[i];
- auto bc = indices_BC[i];
+ int i=0;
+ for(int a =0; a<XA.num_states();a++){
+ for(int bc =0; bc<BC_left.num_states();bc++){
 
  auto one = dot(world, BC_left.x[bc], BC_right.x[bc] * dipole_vectors[a], false);
  auto two = dot(world, BC_left.y[bc], BC_right.y[bc] * dipole_vectors[a], false);
@@ -650,9 +627,16 @@ std::pair<Tensor<double>, std::vector<std::string>> QuadraticResponse::compute_b
  world.gop.fence();
  beta[i] = one.trace() + two.trace() + three.trace() + four.trace() + five.trace() + six.trace();
  beta_indices[i] = xyz[a] + bc_directions[bc];
+ i++;
+ world.gop.fence();
+ }
+ }
+
+ for (int i = 0; i < num_elements; i++)
+ {
  if (world.rank() == 0 and r_params.print_level() >= 1)
  {
- print("beta[", beta_indices[i], "] = ", beta[i]);
+ print("i = ",i," beta[", beta_indices[i], "] = ", beta[i]);
  }
  }
  world.gop.fence();

src/apps/molresponse/FrequencyResponse.hpp

@@ -248,7 +248,7 @@ class QuadraticResponse : public ResponseBase
  std::vector<int> index_B;
  std::vector<int> index_C;
  std::vector<std::string> bc_directions;
- std::vector<std::string> a{"X", "Y", "Z"};
+ std::vector<std::string> a_directions{"X", "Y", "Z"};
  bool indicies_set;
 
  std::map<int, std::string> xyz = {{0, "X"}, {1, "Y"}, {2, "Z"}};