Merged in ReadPSwfc (pull request #533)

Reading and Saving the PSWFC data from upf to scratch

Approved-by: Vishal Subramanian
Approved-by: Sambit Das

include/xmlTodftfeParser.h

@@ -62,6 +62,9 @@ namespace dftfe
  std::vector<std::string> mesh;
  std::vector<std::tuple<size_t, size_t, std::vector<std::string>>>
  projectors;
+ std::vector<std::tuple<size_t, std::string, std::vector<std::string>>>
+ PSwfc;
+
  std::vector<std::tuple<size_t, size_t, size_t, double>> d_ij;
 
  std::ofstream loc_pot;

pseudoConverters/upfToxml.cc

@@ -298,11 +298,11 @@ namespace dftfe
  // std::cerr << " upf_mesh_size = " << upf_mesh_size << std::endl;
 
  // number of wavefunctions
- int upf_nwf;
+ int upf_nwfc;
  buf = get_attr(tag, "number_of_wfc");
  is.clear();
  is.str(buf);
- is >> upf_nwf;
+ is >> upf_nwfc;
  // std::cerr << " upf_nwf = " << upf_nwf << std::endl;
 
  // number of projectors
@@ -311,9 +311,12 @@ namespace dftfe
  is.clear();
  is.str(buf);
  is >> upf_nproj;
+
+
+
  // std::cerr << " upf_nproj = " << upf_nproj << std::endl;
 
- std::vector<int> upf_l(upf_nwf);
+ //std::vector<int> upf_l(upf_nwfc);
 
  // read mesh
  find_start_element("PP_MESH", upfFile);
@@ -428,6 +431,62 @@ namespace dftfe
 
  find_end_element("PP_NONLOCAL", upfFile);
 
+
+
+ find_start_element("PP_PSWFC", upfFile);
+ std::vector<std::vector<double>> upf_pswfcdata;
+ upf_pswfcdata.resize(upf_nwfc);
+ std::vector<int> upf_wfc_l(upf_nwfc);
+ std::vector<std::string> upf_wfc_orbital(upf_nwfc);
+ int upf_lwfcmax=0;
+ for (int j = 0; j < upf_nwfc; j++)
+ {
+ int index, angular_momentum;
+ std::string orbital;
+ os.str("");
+ os << j + 1;
+ std::string element_name = "PP_CHI." + os.str();
+ tag = find_start_element(element_name, upfFile);
+ // std::cerr << tag << std::endl;
+
+ buf = get_attr(tag, "index");
+ is.clear();
+ is.str(buf);
+ is >> index;
+ // std::cerr << " index = " << index << std::endl;
+
+ buf = get_attr(tag, "l");
+ is.clear();
+ is.str(buf);
+ is >> angular_momentum;
+ // std::cerr << " angular_momentum = " << angular_momentum <<
+ // std::endl;
+ buf = get_attr(tag, "label");
+ is.clear();
+ is.str(buf);
+ is >> orbital;
+ upf_lwfcmax = std::max(upf_lwfcmax,angular_momentum);
+ upf_wfc_l[index - 1] = angular_momentum;
+ upf_wfc_orbital[index - 1] = orbital;
+ upf_pswfcdata[j].resize(upf_mesh_size);
+ for (int i = 0; i < upf_mesh_size; i++)
+ upfFile >> upf_pswfcdata[j][i];
+
+ find_end_element(element_name, upfFile);
+ }
+
+ // compute number of projectors for each l
+ // nproj_l[l] is the number of projectors having angular momentum l
+ std::vector<int> npswfc_l(upf_lwfcmax + 1);
+ for (int l = 0; l <= upf_lwfcmax; l++)
+ {
+ npswfc_l[l] = 0;
+ for (int ip = 0; ip < upf_nwfc; ip++)
+ if (upf_wfc_l[ip] == l)
+ npswfc_l[l]++;
+ }
+ find_end_element("PP_PSWFC", upfFile);
+
  // NLCC
  std::vector<double> upf_nlcc;
  if (upf_nlcc_flag == "T")
@@ -584,6 +643,26 @@ namespace dftfe
  }
  }
 
+ // PSWFC
+ for(int iwave = 0; iwave < upf_nwfc; iwave++)
+ {
+ xmlFile << "<PSwfc i=\"" << iwave<< "\" orbital=\"" << upf_wfc_orbital[iwave]
+ << "\" size=\"" << nplin << "\">" << std::endl;
+ int count2 = 0;
+ for (int j = 0; j < nplin; j++)
+ {
+ count2 += 1;
+ xmlFile << std::setprecision(14) << upf_pswfcdata[iwave][j]
+ << " ";
+ if (count2 % 4 == 0)
+ xmlFile << std::endl;
+ }
+ xmlFile << "</PSwfc>" << std::endl; 
+ }
+
+
+
+
  // d_ij
  if (pseudo_type == "NC")
  {

utils/xmlTodftfeParser.cc

@@ -253,6 +253,63 @@ namespace dftfe
 
  projectors.push_back(projector_temp);
  }
+ else if (xmlStrcmp(cur_node->name,
+ (const xmlChar *)"PSwfc") == 0)
+ {
+ std::tuple<size_t, std::string, std::vector<std::string>>
+ PSwfc_temp;
+ xmlAttr *attribute = cur_node->properties;
+ int counter = 0;
+
+ while (attribute != nullptr)
+ {
+ xmlChar *value =
+ xmlNodeListGetString(doc,
+ attribute->children,
+ 1);
+ std::string value_str(
+ reinterpret_cast<char *>(value));
+
+ if (counter == 0)
+ std::get<0>(PSwfc_temp) = stoi(value_str);
+ else if (counter == 1)
+ std::get<1>(PSwfc_temp) = value_str;//stoi(value_str);
+
+ attribute = attribute->next;
+ counter++;
+ }
+
+ std::string PSwfc_content(
+ reinterpret_cast<char *>(
+ xmlNodeGetContent(cur_node)));
+
+ std::string::size_type n = 0;
+ while ((n = PSwfc_content.find(" ", n)) !=
+ std::string::npos)
+ {
+ PSwfc_content.replace(n, 3, ",");
+ n++;
+ }
+
+ n = PSwfc_content.find("\n,", 0);
+ if (n != std::string::npos)
+ PSwfc_content.replace(n, 2, "");
+
+ n = 0;
+ while ((n = PSwfc_content.find("\n", n)) !=
+ std::string::npos)
+ {
+ PSwfc_content.replace(n, 1, "");
+ n++;
+ }
+
+ std::istringstream ss(PSwfc_content);
+ std::string token;
+ while (std::getline(ss, token, ','))
+ std::get<2>(PSwfc_temp).push_back(token);
+
+ PSwfc.push_back(PSwfc_temp);
+ }
  else if (xmlStrcmp(cur_node->name,
  (const xmlChar *)"d_ij") == 0)
  {
@@ -363,6 +420,8 @@ namespace dftfe
  std::ofstream l3;
  l3.open(baseOutputPath + "/" + "proj_l3.dat");
 
+
+
  std::ofstream denom;
  denom.open(baseOutputPath + "/" + "denom.dat");
 
@@ -377,7 +436,7 @@ namespace dftfe
  l0.precision(14);
  l1.precision(14);
  l2.precision(14);
- l3.precision(14);
+ l3.precision(14); 
  denom.precision(14);
  pseudo.precision(14);
 
@@ -388,6 +447,10 @@ namespace dftfe
  std::vector<std::vector<std::string>> l2_vec;
  std::vector<std::vector<std::string>> l3_vec;
 
+ // Set up vectors for the wfc values;
+
+
+
  double r0 = 0.000000000000;
  double r1 = 0.000000000000;
  double r2 = 0.000000000000;
@@ -411,6 +474,8 @@ namespace dftfe
  l3_vec.push_back(std::get<2>(i));
  }
 
+
+
  // Output mesh_spacing
  int jl = 0;
  int jd = 0;
@@ -536,6 +601,14 @@ namespace dftfe
  std::string file2 = "proj_l2.dat";
  std::string file3 = "proj_l3.dat";
 
+ j0 = 0;
+ j1 = 0;
+ j2 = 0;
+ j3 = 0;
+
+
+
+
  // Populate the PseudoAtomData file
  int lead_no = 0;
  int l0_count = 0;
@@ -673,6 +746,22 @@ namespace dftfe
  denom << std::endl;
  }
 
+ for(auto i:PSwfc)
+ {
+ std::ofstream wfc;
+ std::string orbital = std::get<1>(i);
+ wfc.open(baseOutputPath+"/"+orbital+".dat");
+ pseudo <<orbital+".dat"<<std::endl;
+ wfc.precision(14);
+ int k = 0;
+ for(auto j: std::get<2>(i))
+ {
+ wfc << std::fixed << std::setprecision(14)
+ << mesh[k] /* rp*/ << " " << j << std::endl;
+ k++;
+ } 
+ }
+
  // Clear the vectors
  mult.resize(0);
  denom_vec.resize(0);
@@ -685,6 +774,7 @@ namespace dftfe
  l1.close();
  l2.close();
  l3.close();
+
  denom.close();
  pseudo.close();
  ad_file.close();
@@ -696,6 +786,7 @@ namespace dftfe
  coreDensity.clear();
  mesh.clear();
  projectors.clear();
+ PSwfc.clear();
  d_ij.clear();
 
  return false;