[feature] Wannier90 interface

CMakeLists.txt

@@ -33,6 +33,7 @@ option(SIRIUS_USE_OPENMP              "use OpenMP" ON)
 option(SIRIUS_USE_PROFILER            "measure execution of functions with timer" ON)
 option(SIRIUS_USE_MEMORY_POOL         "use memory pool" ON)
 option(SIRIUS_USE_POWER_COUNTER       "measure energy consumption with power counters" OFF)
+option(SIRIUS_USE_WANNIER90           "use Wannier90 library" OFF)
 option(BUILD_TESTING                  "build test executables" OFF) # override default setting in CTest module
 option(SIRIUS_USE_VCSQNM              "use variable cell stabilized quasi Newton method" OFF)
 
@@ -187,6 +188,10 @@ endif(SIRIUS_USE_VDWXC)
 
 find_package(costa CONFIG REQUIRED)
 
+if(SIRIUS_USE_WANNIER90)
+  find_package(Wannier90 REQUIRED)
+endif()
+
 if(SIRIUS_USE_CUDA)
   enable_language(CUDA)
   # note find cudatoolkit is called inside the include file. the

apps/mini_app/sirius.scf.cpp

@@ -257,6 +257,12 @@ ground_state(Simulation_context& ctx, int task_id, cmd_args const& args, int wri
         dft.check_scf_density();
     }
 
+#if defined(SIRIUS_WANNIER90)
+    if (ctx.cfg().parameters().wannier()) {
+        kset.generate_w90_coeffs();
+    }
+#endif
+
     auto repeat_update = args.value<int>("repeat_update", 0);
     if (repeat_update) {
         auto lv = ctx.unit_cell().lattice_vectors();

cmake/modules/FindWannier90.cmake

@@ -0,0 +1,25 @@
+include(FindPackageHandleStandardArgs)
+find_package(PkgConfig REQUIRED)
+
+find_library(SIRIUS_WANNIER90_LIBRARIES NAMES wannier wannier90
+  PATH_SUFFIXES lib
+  HINTS
+  ENV EBROOTWANNIER90
+  ENV WANNIER90_ROOT
+)
+
+find_path(SIRIUS_WANNIER90_INCLUDE_DIR NAMES w90_wannierise.mod
+  PATH_SUFFIXES modules
+  HINTS
+  ENV EBROOTWANNIER90
+  ENV WANNIER90_ROOT
+  )
+
+find_package_handle_standard_args(Wannier90 DEFAULT_MSG SIRIUS_WANNIER90_LIBRARIES SIRIUS_WANNIER90_INCLUDE_DIR)
+
+if(Wannier90_FOUND AND NOT TARGET sirius::wannier90)
+  add_library(sirius::wannier90 INTERFACE IMPORTED)
+  set_target_properties(sirius::wannier90 PROPERTIES
+    INTERFACE_INCLUDE_DIRECTORIES "${SIRIUS_WANNIER90_INCLUDE_DIR}"
+    INTERFACE_LINK_LIBRARIES "${SIRIUS_WANNIER90_LIBRARIES}")
+endif()

src/CMakeLists.txt

@@ -60,6 +60,7 @@ set(_SOURCES
   "k_point/generate_spinor_wave_functions.cpp"
   "k_point/k_point.cpp"
   "k_point/k_point_set.cpp"
+  "k_point/generate_w90_coeffs.cpp"
   "radial/radial_integrals.cpp"
   "mixer/mixer_functions.cpp"
   "nlcglib/adaptor.cpp"
@@ -115,6 +116,7 @@ target_link_libraries(sirius PUBLIC ${GSL_LIBRARY}
   $<TARGET_NAME_IF_EXISTS:sirius::libvdwxc>
   $<TARGET_NAME_IF_EXISTS:nlcglib::nlcglib>
   $<TARGET_NAME_IF_EXISTS:kokkos::kokkos>
+  $<TARGET_NAME_IF_EXISTS:sirius::wannier90>
   SpFFT::spfft
   SPLA::spla
   "${SIRIUS_LINALG_LIB}"
@@ -130,6 +132,7 @@ target_link_libraries(sirius PUBLIC ${GSL_LIBRARY}
 target_include_directories(sirius PUBLIC $<BUILD_INTERFACE:${PROJECT_SOURCE_DIR}/src>
                                          $<BUILD_INTERFACE:${PROJECT_BINARY_DIR}/src>
                                          $<BUILD_INTERFACE:${PROJECT_BINARY_DIR}/src/mod_files>)
+
 target_compile_definitions(sirius PUBLIC
   $<$<BOOL:${SIRIUS_USE_PROFILER}>:SIRIUS_PROFILE>
   $<$<BOOL:${SIRIUS_USE_SCALAPACK}>:SIRIUS_SCALAPACK>
@@ -147,6 +150,7 @@ target_compile_definitions(sirius PUBLIC
   $<$<BOOL:${SIRIUS_USE_VCSQNM}>:SIRIUS_VCSQNM>
   $<$<BOOL:${SIRIUS_HAVE_LIBVDW_WITH_MPI}>:SIRIUS_HAVE_VDWXC_MPI>
   $<$<AND:$<BOOL:${SIRIUS_USE_MAGMA}>,$<BOOL:${SIRIUS_USE_ROCM}>>:HAVE_HIP> # Required for magma headers
+  $<$<BOOL:${SIRIUS_USE_WANNIER90}>:SIRIUS_WANNIER90>
 )
 
 if(SIRIUS_CREATE_FORTRAN_BINDINGS)

src/context/config.hpp

@@ -1410,6 +1410,18 @@ class config_t
             }
             dict_["/parameters/precision_gs"_json_pointer] = precision_gs__;
         }
+        /// True if Wannier functions have to be computed.
+        inline auto wannier() const
+        {
+            return dict_.at("/parameters/wannier"_json_pointer).get<bool>();
+        }
+        inline void wannier(bool wannier__)
+        {
+            if (dict_.contains("locked")) {
+                throw std::runtime_error(locked_msg);
+            }
+            dict_["/parameters/wannier"_json_pointer] = wannier__;
+        }
       private:
         nlohmann::json& dict_;
     };

src/context/input_schema.json

@@ -747,40 +747,35 @@
                     "type": "number",
                     "default": -1,
                     "title": "XC density threshold (debug purposes).",
-                    "$comment": "subject to removal or moving to `settings` section."
-                },
-                "use_scf_correction": {
-                    "type": "boolean",
-                    "default": true,
-                    "title": "True if SCF correction to total energy should be computed."
-                },
-                "precision_wf": {
-                    "type": "string",
-                    "default": "fp64",
-                    "enum": [
-                        "fp64",
-                        "fp32"
-                    ],
-                    "title": "The floating point precision of the Kohn-Sham wave-functions."
-                },
-                "precision_hs": {
-                    "type": "string",
-                    "default": "fp64",
-                    "enum": [
-                        "fp64",
-                        "fp32"
-                    ],
-                    "title": "The floating point precision of the Hamiltonian subspace matrices."
-                },
-                "precision_gs": {
-                    "type": "string",
-                    "default": "auto",
-                    "enum": [
-                        "auto",
-                        "fp32",
-                        "fp64"
-                    ],
-                    "title": "The final floating point precision of the ground state DFT calculation (dev options)."
+                    "$comment" : "subject to removal or moving to `settings` section."
+                },
+                "use_scf_correction" : {
+                    "type" : "boolean",
+                    "default" : true,
+                    "title" : "True if SCF correction to total energy should be computed."
+                },
+                "precision_wf" : {
+                    "type" : "string",
+                    "default" : "fp64",
+                    "enum" : ["fp64", "fp32"],
+                    "title" : "The floating point precision of the Kohn-Sham wave-functions."
+                },
+                "precision_hs" : {
+                    "type" : "string",
+                    "default" : "fp64",
+                    "enum" : ["fp64", "fp32"],
+                    "title" : "The floating point precision of the Hamiltonian subspace matrices."
+                },
+                "precision_gs" : {
+                    "type" : "string",
+                    "default" : "auto",
+                    "enum" : ["auto", "fp32", "fp64"],
+                    "title" : "The final floating point precision of the ground state DFT calculation (dev options)."
+                },
+                "wannier" : {
+                    "type" : "boolean",
+                    "default" : false,
+                    "title" : "True if Wannier functions have to be computed."
                 }
             }
         },