finalize documentation

.clang-tidy

@@ -1,2 +1,2 @@
 Checks: '-*,modernize-*,cppcoreguidelines-*,-modernize-use-trailing-return-type,-modernize-use-nullptr,-cppcoreguidelines-avoid-magic-numbers'
-HeaderFilterRegex: 'triqs_ctseg-J'
+HeaderFilterRegex: 'triqs_ctseg'

.github/ISSUE_TEMPLATE/bug.md

@@ -32,7 +32,7 @@ Please provide the application version that you used.
 
 You can get this information from copy and pasting the output of
 ```bash
-python -c "from triqs_ctseg-J.version import *; show_version(); show_git_hash();"
+python -c "from triqs_ctseg.version import *; show_version(); show_git_hash();"
 ```
 from the command line. Also, please include the OS you are running and its version.
 

.github/workflows/build.yml

@@ -111,7 +111,7 @@ jobs:
         make -j1 install VERBOSE=1
         cd ../
 
-    - name: Build ctseg-J
+    - name: Build ctseg
       env:
         CC: ${{ matrix.cc }}
         CXX: ${{ matrix.cxx }}
@@ -121,7 +121,7 @@ jobs:
         mkdir build && cd build && cmake ..
         make -j2 || make -j1 VERBOSE=1
 
-    - name: Test ctseg-J
+    - name: Test ctseg
       env:
         DYLD_FALLBACK_LIBRARY_PATH: /usr/local/opt/llvm/lib
         OPENBLAS_NUM_THREADS: "1"

Dockerfile

@@ -1,6 +1,6 @@
 # See ../triqs/packaging for other options
 FROM flatironinstitute/triqs:unstable-ubuntu-clang
-ARG APPNAME=ctseg-J
+ARG APPNAME=ctseg
 
 RUN apt-get install -y libnfft3-dev || yum install -y nfft-devel || dnf install -y 'https://download-ib01.fedoraproject.org/pub/epel/7/x86_64/Packages/n/nfft-3.3.2-1.el7.x86_64.rpm' 'https://download-ib01.fedoraproject.org/pub/epel/7/x86_64/Packages/n/nfft-devel-3.3.2-1.el7.x86_64.rpm'
 

README.md

@@ -1,6 +1,6 @@
 [![build](https://github.com/TRIQS/ctseg/workflows/build/badge.svg)](https://github.com/TRIQS/ctseg/actions?query=workflow%3Abuild)
 
-## TRIQS segment picture solver with spin-spin interactions (CTSEG-J)
+## TRIQS segment picture solver (CTSEG)
 
 Copyright (C) 2024, N. Kavokine, H. Lu, N. Wentzell and O. Parcollet.
 

c++/triqs_ctseg/params.hpp

@@ -11,13 +11,13 @@ struct constr_params_t {
   /// Inverse temperature
   double beta;
 
-  /// Structure of the GF (names, sizes of blocks)
+  /// Structure of the Green's function (names and sizes of blocks)
   gf_struct_t gf_struct;
 
-  /// Number of time slices for $Delta(\tau)$/$G(\tau)$/$F(\tau)$
+  /// Number of time slices for fermionic functions
   int n_tau = 10001;
 
-  /// Number of time slices for $K(\tau)$
+  /// Number of time slices for bosonic functions
   int n_tau_k = 10001;
 };
 
@@ -87,7 +87,7 @@ struct solve_params_t {
 
   // -------- Measure control --------------
 
-  /// Whether to measure the perturbation order histograms (Order in Delta, and Jperp)
+  /// Whether to measure the perturbation order histograms (order in Delta and Jperp)
   bool measure_perturbation_order_histograms = true;
 
   /// Whether to measure G(tau) (see [[measure_g_f_tau]])
@@ -102,13 +102,13 @@ struct solve_params_t {
   /// Whether to measure sign (see [[measure_sign]])
   bool measure_sign = true;
 
-  /// Whether to measure <nn> (see [[measure_nn]])
+  /// Whether to measure <n(0)n(0)> (see [[measure_nn]])
   bool measure_nn = false;
 
-  /// Whether to measure langle n(tau)n(0)rangle (see [[measure_nnt]])
+  /// Whether to measure <n(tau)n(0)> (see [[measure_nnt]])
   bool measure_nnt = false;
 
-  /// Whether to measure langle s_x(tau)s_x(0)rangle (see [[measure_sperp_tau]])
+  /// Whether to measure <s_x(tau)s_x(0)> (see [[measure_sperp_tau]])
   bool measure_sperpt = false;
 
   /// Whether to measure state histograms (see [[measure_statehist]])

c++/triqs_ctseg/solver_core.cpp

@@ -27,20 +27,20 @@ solver_core::solver_core(constr_params_t const &p) : constr_params(p) {
 
 // ---------------------------------------------------------------------------
 
-void solver_core::solve(solve_params_t const &solve_params) {
+void solver_core::solve(solve_params_t const &solve_params_input) {
 
-  // http://patorjk.com/software/taag/#p=display&f=Calvin%20S&t=TRIQS%20ctint
+  // http://patorjk.com/software/taag/#p=display&f=Calvin%20S&t=TRIQS%20ctseg
   if (c.rank() == 0)
     std::cout << "\n"
-                 "╔╦╗╦═╗╦╔═╗ ╔═╗  ┌─┐┌┬┐┌─┐┌─┐┌─┐   ┬ \n"
-                 " ║ ╠╦╝║║═╬╗╚═╗  │   │ └─┐├┤ │ ┬───│ \n"
-                 " ╩ ╩╚═╩╚═╝╚╚═╝  └─┘ ┴ └─┘└─┘└─┘  └┘ \n";
+                 "╔╦╗╦═╗╦╔═╗ ╔═╗  ┌─┐┌┬┐┌─┐┌─┐┌─┐\n"
+                 " ║ ╠╦╝║║═╬╗╚═╗  │   │ └─┐├┤ │ ┬\n"
+                 " ╩ ╩╚═╩╚═╝╚╚═╝  └─┘ ┴ └─┘└─┘└─┘\n";
 
   // ................ Parameters .................
-  // Store the solve_params
-  last_solve_params = solve_params;
   // Merge constr_params and solve_params
-  params_t p(constr_params, solve_params);
+  params_t p(constr_params, solve_params_input);
+  // Store the solve_params
+  solve_params = solve_params_input;
 
   // ................   Work data & Configuration  ...................
 
@@ -117,7 +117,7 @@ void h5_write(h5::group h5group, std::string subgroup_name, solver_core const &s
   h5_write_attribute(grp, "TRIQS_GIT_HASH", std::string(STRINGIZE(TRIQS_GIT_HASH)));
   h5_write_attribute(grp, "CTSEGJ_GIT_HASH", std::string(STRINGIZE(CTSEGJ_GIT_HASH)));
   h5_write(grp, "constr_params", s.constr_params);
-  h5_write(grp, "last_solve_params", s.last_solve_params);
+  h5_write(grp, "solve_params", s.solve_params);
   h5_write(grp, "inputs", s.inputs);
   h5_write(grp, "results", s.results);
 }
@@ -127,7 +127,7 @@ solver_core solver_core::h5_read_construct(h5::group h5group, std::string subgro
   auto grp           = h5group.open_group(subgroup_name);
   auto constr_params = h5_read<constr_params_t>(grp, "constr_params");
   auto s             = solver_core{constr_params};
-  h5_read(grp, "last_solve_params", s.last_solve_params);
+  h5_read(grp, "solve_params", s.solve_params);
   h5_read(grp, "inputs", s.inputs);
   h5_read(grp, "results", s.results);
   return s;

c++/triqs_ctseg/solver_core.hpp

@@ -19,13 +19,19 @@ class solver_core {
   mpi::communicator c;
 
   public:
-  /// Solver construction parameters
+  /**Set of parameters used in the construction of the ``solver_core`` class.
+  *
+  *.. include:: ../../python/triqs_ctseg/parameters_constr_params_t.rst 
+  */
   constr_params_t constr_params;
 
-  /// Solver solve parameters (from last call)
-  std::optional<solve_params_t> last_solve_params;
+  /**Set of parameters used by the last call to ``solve()``.
+  *
+  *.. include:: ../../python/triqs_ctseg/parameters_solve_params_t.rst 
+  */
+  std::optional<solve_params_t> solve_params;
 
-  /// The set of results
+  /// The set of results. See :doc:`Measurements <../guide/measurements>`.
   // Will be passed to measures and initialized by them.
   results_t results;
 
@@ -48,7 +54,7 @@ class solver_core {
   gf_view<imtime> D0_tau() { return inputs.d0t; }
 
   // --------------- h5 -------------------------
-  CPP2PY_IGNORE static std::string hdf5_format() { return "CTSEG-J_SolverCore"; }
+  CPP2PY_IGNORE static std::string hdf5_format() { return "CTSEG_SolverCore"; }
   friend void h5_write(h5::group h5group, std::string subgroup_name, solver_core const &s);
   CPP2PY_IGNORE static solver_core h5_read_construct(h5::group h5group, std::string subgroup_name);
 };

c++/triqs_ctseg/work_data.cpp

@@ -54,6 +54,11 @@ work_data_t::work_data_t(params_t const &p, inputs_t const &inputs, mpi::communi
   has_Dt    = max_element(abs(inputs.d0t.data())) > 1.e-13;
   has_jperp = max_element(abs(inputs.jperpt.data())) > 1.e-13;
 
+  // Check: no J_perp implementation for more than 2 colors
+  if (n_color != 2) {
+    ALWAYS_EXPECTS((not has_jperp), "Error : has_jperp is true and we have {} colors instead of 2", n_color);
+  }
+
   // For numerical integration of the D0 and Jperp
   auto ramp = nda::zeros<double>(p.n_tau_k);
   for (auto n : range(p.n_tau_k)) { ramp(n) = n * beta / (p.n_tau_k - 1); }
@@ -73,7 +78,7 @@ work_data_t::work_data_t(params_t const &p, inputs_t const &inputs, mpi::communi
           first_integral(i)  = first_integral(i - 1) + (D_data(i) + D_data(i - 1)) / 2;
           second_integral(i) = second_integral(i - 1) + (first_integral(i) + first_integral(i - 1)) / 2;
         }
-        // Noramlize by bin size
+        // Normalize by bin size
         first_integral *= beta / (p.n_tau_k - 1);
         second_integral *= (beta / (p.n_tau_k - 1)) * (beta / (p.n_tau_k - 1));
         // Enforce K(0) = K(beta) = 0

doc/CMakeLists.txt

@@ -1,51 +1,5 @@
 # Generate the sphinx config file
 configure_file(${CMAKE_CURRENT_SOURCE_DIR}/conf.py.in ${CMAKE_CURRENT_BINARY_DIR}/conf.py @ONLY)
-
-# -----------------------------------------------------------------------------
-# Create an optional target that allows us to regenerate the C++ doc with c++2rst
-# -----------------------------------------------------------------------------
-# add_custom_target(${PROJECT_NAME}_docs_cpp2rst)
-# include(${PROJECT_SOURCE_DIR}/share/cmake/extract_flags.cmake)
-# extract_flags(${PROJECT_NAME}_c BUILD_INTERFACE)
-# separate_arguments(${PROJECT_NAME}_c_CXXFLAGS)
-# macro(generate_docs header_file)
-#   add_custom_command(
-#     TARGET ${PROJECT_NAME}_docs_cpp2rst
-#     COMMAND rm -rf ${CMAKE_CURRENT_SOURCE_DIR}/cpp2rst_generated
-#     COMMAND
-#       PYTHONPATH=${CPP2PY_BINARY_DIR}:$ENV{PYTHONPATH}
-#       PATH=${CPP2PY_BINARY_DIR}/bin:${CPP2PY_ROOT}/bin:$ENV{PATH}
-#       c++2rst
-#       ${header_file}
-#       -N ${PROJECT_NAME}
-#       --output_directory ${CMAKE_CURRENT_SOURCE_DIR}/cpp2rst_generated
-#       -I${PROJECT_SOURCE_DIR}/c++
-#       --cxxflags="${${PROJECT_NAME}_c_CXXFLAGS}"
-#   )
-# endmacro(generate_docs)
-
-# generate_docs(${PROJECT_SOURCE_DIR}/c++/${PROJECT_NAME}/solver_core.hpp)
-# generate_docs(${PROJECT_SOURCE_DIR}/c++/${PROJECT_NAME}/params.hpp)
-
-# --------------------------------------------------------
-# Build & Run the C++ doc examples and capture the output
-# --------------------------------------------------------
-
-# add_custom_target(${PROJECT_NAME}_docs_example_output)
-# file(GLOB_RECURSE ExampleList RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} *.cpp)
-# foreach(example ${ExampleList})
-#   get_filename_component(f ${example} NAME_WE)
-#   get_filename_component(d ${example} DIRECTORY)
-#   add_executable(${PROJECT_NAME}_doc_${f} EXCLUDE_FROM_ALL ${example})
-#   set_property(TARGET ${PROJECT_NAME}_doc_${f} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${d})
-#   target_link_libraries(${PROJECT_NAME}_doc_${f} triqs)
-#   add_custom_command(TARGET ${PROJECT_NAME}_doc_${f}
-#    COMMAND ${PROJECT_NAME}_doc_${f} > ${CMAKE_CURRENT_SOURCE_DIR}/${d}/${f}.output 2>/dev/null
-#    WORKING_DIRECTORY ${d}
-#   )
-#   add_dependencies(${PROJECT_NAME}_docs_example_output ${PROJECT_NAME}_doc_${f})
-# endforeach()
-
 # ---------------------------------
 # Top Sphinx target
 # ---------------------------------
@@ -60,16 +14,12 @@ add_custom_command(
   COMMAND PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SPHINXBUILD_EXECUTABLE} -j auto -c . -b html ${CMAKE_CURRENT_SOURCE_DIR} html
 )
 
-option(Sphinx_Only "When building the documentation, skip the Python Modules and the generation of C++ Api and example outputs" OFF)
+option(Sphinx_Only "When building the documentation, skip the Python Modules" OFF)
 if(NOT Sphinx_Only)
-  # Autodoc usage requires the python modules to be built first
   get_property(CPP2PY_MODULES_LIST GLOBAL PROPERTY CPP2PY_MODULES_LIST)
   if(CPP2PY_MODULES_LIST)
     add_dependencies(${PROJECT_NAME}_docs_sphinx ${CPP2PY_MODULES_LIST})
   endif()
-
-  # Generation of C++ Api and Example Outputs
-  #add_dependencies(${PROJECT_NAME}_docs_sphinx ${PROJECT_NAME}_docs_cpp2rst ${PROJECT_NAME}_docs_example_output)
 endif()
 
 # ---------------------------------

doc/_ref/triqs_ctseg.solver.Solver.constr_params.rst

@@ -0,0 +1,6 @@
+triqs\_ctseg.solver.Solver.constr\_params
+=========================================
+
+.. currentmodule:: triqs_ctseg.solver
+
+.. autoattribute:: Solver.constr_params

doc/_ref/triqs_ctseg.solver.Solver.rst

@@ -1,4 +1,4 @@
-triqs\_ctseg.solver.Solver
+triqs\_ctseg.solver.Solver
 ==========================
 
 .. currentmodule:: triqs_ctseg.solver
@@ -13,7 +13,6 @@ triqs\_ctseg.solver.Solver
     :toctree:                             
 
       ~Solver.__init__
-      ~Solver.hdf5_format
       ~Solver.solve
 
 
@@ -28,5 +27,7 @@ triqs\_ctseg.solver.Solver
       ~Solver.D0_tau
       ~Solver.Delta_tau
       ~Solver.Jperp_tau
+      ~Solver.constr_params
       ~Solver.results
+      ~Solver.solve_params
 

doc/_ref/triqs_ctseg.solver.Solver.solve_params.rst

@@ -0,0 +1,6 @@
+triqs\_ctseg.solver.Solver.solve\_params
+========================================
+
+.. currentmodule:: triqs_ctseg.solver
+
+.. autoattribute:: Solver.solve_params

doc/_templates/autosummary_module_template.rst

@@ -1,4 +1,4 @@
-{{ fullname | escape | underline}}
+{{ fullname | escape | underline }}
 
 .. automodule:: {{ fullname }}
 

doc/algorithm_implementation/ctseg.rst

@@ -1,13 +1,13 @@
 .. _ctseg:
 
-The CTSEG-J algorithm 
-=======================
+The CTSEG double expansion algorithm 
+====================================
 
 Double expansion
 ****************
 
-The double-expansion segment-picture continuous-time quantum Monte Carlo algorithm
-(CTSEG-J) is based on an expansion of the partition function in powers of the 
+The segment-picture continuous-time quantum Monte Carlo algorithm
+(CTSEG), in its double expansion version, is based on an expansion of the partition function in powers of the 
 hybridization function :math:`\Delta(\tau)` and perprendicular spin-spin interaction 
 :math:`J_{\perp} (\tau)`. Details can be found in [#ctqmc1]_ [#ctqmc2]_. The partition function is :math:`Z = \int [Dc][D\overline{c}]e^{-\mathcal{S}[c,\overline{c}]}`,
 with the action :math:`\mathcal{S}` given by 
@@ -46,7 +46,7 @@ where
 
     \mathcal{U}_{uv}(\tau - \tau')  = \mathcal{U}_{ab}(\tau - \tau') + (-1)^{\sigma \sigma'} \frac{1}{4} \mathcal{J}_a^z(\tau) \delta_{ab},
 
-:math:`s^{\pm} = s_x \pm i s_y` and :math:`\mathcal{J}^{\perp} \equiv \mathcal{J}^x = \mathcal{J}^y`. The CTSEG-J solver 
+:math:`s^{\pm} = s_x \pm i s_y` and :math:`\mathcal{J}^{\perp} \equiv \mathcal{J}^x = \mathcal{J}^y`. The CTSEG solver 
 stochastically explores the terms (or configurations) generated by the expansion of :math:`\mathcal{S}` in powers of :math:`\Delta(\tau)`
 and :math:`\mathcal{J}^{\perp}(\tau)` and samples the observables of interest (e.g. the Green's function) every few 
 configurations. 
@@ -79,7 +79,7 @@ because it allows for numerically fast updates, while there is no advantage to r
 operators into a permanent. 
 
 We will designate by "color" the set of indices carried by an operator in addition to its time (typically, spin and orbital). 
-Under the applicability conditions of CTSEG-J (the interaction commutes with the density operator) the configuration can be
+Under the applicability conditions of CTSEG (the interaction commutes with the density operator) the configuration can be
 represented as a set of imaginary time segments for each color: within a segment, the color is occupied. Then, the local trace
 factor supports a simple expression in terms of the overlaps of those segments between different colors (up to a sign, discussed below):