Merge pull request #1 from ec147/my_branch

My branch

configuration.hpp

@@ -0,0 +1,120 @@
+/*******************************************************************************
+ *
+ * TRIQS: a Toolbox for Research in Interacting Quantum Systems
+ *
+ * Copyright (C) 2014, P. Seth, I. Krivenko, M. Ferrero and O. Parcollet
+ *
+ * TRIQS is free software: you can redistribute it and/or modify it under the
+ * terms of the GNU General Public License as published by the Free Software
+ * Foundation, either version 3 of the License, or (at your option) any later
+ * version.
+ *
+ * TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
+ * WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
+ * FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
+ * details.
+ *
+ * You should have received a copy of the GNU General Public License along with
+ * TRIQS. If not, see <http://www.gnu.org/licenses/>.
+ *
+ ******************************************************************************/
+#pragma once
+#include "./util.hpp"
+#include <triqs/hilbert_space/hilbert_space.hpp>
+#include <triqs/utility/time_pt.hpp>
+#include <triqs/atom_diag/atom_diag.hpp>
+#include <triqs/atom_diag/functions.hpp>
+
+#include <h5/h5.hpp>
+
+#include <map>
+
+namespace triqs_cthyb {
+
+  using triqs::utility::time_pt;
+  using triqs::utility::time_segment;
+
+  // The description of the C operator
+  struct op_desc {
+    int block_index;   // the block index of the operator
+    int inner_index;   // the inner index inside the block
+    bool dagger;       // is the operator a dagger
+    long linear_index; // the cumulative index
+
+    friend std::ostream &operator<<(std::ostream &out, op_desc const &op) {
+      out << (op.dagger ? "Cdag(" : "C(") << op.block_index << "," << op.inner_index << ")";
+      return out;
+    }
+
+    friend void h5_write(h5::group g, op_desc const &op) {
+      h5_write(g, "block", op.block_index);
+      h5_write(g, "inner", op.inner_index);
+      h5_write(g, "dagger", op.dagger);
+    }
+  };
+
+  // The configuration of the Monte Carlo
+  struct configuration {
+
+    // a map associating an operator to an imaginary time
+    using oplist_t = std::map<time_pt, op_desc, std::greater<time_pt>>;
+
+#ifdef SAVE_CONFIGS
+    configuration(double beta) : beta_(beta), id(0), configs_hfile("configs.h5", exists("configs.h5") ? 'a' : 'w') {
+      if (NUM_CONFIGS_TO_SAVE > 0) h5_write(configs_hfile, "c_0", *this);
+    }
+    ~configuration() { configs_hfile.close(); }
+#else
+    configuration(double beta) : beta_(beta), id(0) {}
+#endif
+
+    double beta() const { return beta_; }
+    int size() const { return oplist.size(); }
+    oplist_t get_oplist() const { return oplist; }  
+
+    void insert(time_pt tau, op_desc op) { oplist.insert({tau, op}); }
+    void replace(time_pt tau, op_desc op) { oplist[tau] = op; }
+    void erase(time_pt const &t) { oplist.erase(t); }
+    void clear() { oplist.clear(); }
+
+    oplist_t::iterator begin() { return oplist.begin(); }
+    oplist_t::iterator end() { return oplist.end(); }
+    oplist_t::const_iterator begin() const { return oplist.begin(); }
+    oplist_t::const_iterator end() const { return oplist.end(); }
+
+    friend std::ostream &operator<<(std::ostream &out, configuration const &c) {
+      for (auto const &op : c) out << "tau = " << op.first << " : " << op.second << std::endl;
+      return out;
+    }
+
+    // Writing of configuration out to a h5 for e.g. plotting
+    friend void h5_write(h5::group conf, std::string conf_group_name, configuration const &c) {
+      h5::group conf_group = conf.create_group(conf_group_name);
+      for (auto const &op : c) {
+        // create group for given tau
+        auto tau_group_name        = std::to_string(double(op.first));
+        h5::group tau_group        = conf_group.create_group(tau_group_name);
+        // in tau subgroup, write operator info
+        h5_write(tau_group, op.second);
+      }
+    }
+
+    long get_id() const { return id; } // Get the id of the current configuration
+    void finalize() {
+      id++;
+#ifdef SAVE_CONFIGS
+      if (id < NUM_CONFIGS_TO_SAVE) h5_write(configs_hfile, "c_" + std::to_string(id), *this);
+#endif
+    }
+
+    private:
+    double beta_;
+    long id; // configuration id, for debug purposes
+    oplist_t oplist;
+
+#ifdef SAVE_CONFIGS
+    // HDF5 file to save configurations
+    h5::file configs_hfile;
+#endif
+  };
+}