[release] SIRIUS v7.6.1 (#1019)

* fix for mpi_grid_mt_sym_ place of construction
* add sht_lmax setting

CMakeLists.txt

@@ -5,7 +5,7 @@ include(CMakePackageConfigHelpers)
 project(SIRIUS
   DESCRIPTION "Domain specific library for electronic structure calculations"
   HOMEPAGE_URL "https://github.com/electronic-structure/SIRIUS"
-  VERSION 7.6.0
+  VERSION 7.6.1
   LANGUAGES CXX C)
 
 # for CUDA_ARCHITECTURES

doc/doxygen.cfg

@@ -39,7 +39,7 @@ PROJECT_NAME           = "SIRIUS"
 # control system is used.
 
 
-PROJECT_NUMBER         = "7.6.0"
+PROJECT_NUMBER         = "7.6.1"
 
 # Using the PROJECT_BRIEF tag one can provide an optional one line description
 # for a project that appears at the top of each page and should give viewer a

src/context/config.hpp

@@ -263,6 +263,21 @@ class config_t
             }
             dict_["/settings/sht_coverage"_json_pointer] = sht_coverage__;
         }
+        /// Maximum orbital quantum number for which spherical coverage need to be generated.
+        /**
+            This option can be used to increase shpherical coverage in muffin-tins. Impacts generation of XC potential.
+        */
+        inline auto sht_lmax() const
+        {
+            return dict_.at("/settings/sht_lmax"_json_pointer).get<int>();
+        }
+        inline void sht_lmax(int sht_lmax__)
+        {
+            if (dict_.contains("locked")) {
+                throw std::runtime_error(locked_msg);
+            }
+            dict_["/settings/sht_lmax"_json_pointer] = sht_lmax__;
+        }
         /// Density RMS tolerance to switch to FP64 implementation. If zero, estimation of iterative solver tolerance is used.
         inline auto fp32_to_fp64_rms() const
         {

src/context/input_schema.json

@@ -122,6 +122,12 @@
                     "title": "Coverage of sphere in case of spherical harmonics transformation",
                     "description": "0 is Lebedev-Laikov coverage, 1 is unifrom coverage"
                 },
+                "sht_lmax" : {
+                    "type": "integer",
+                    "default": -1,
+                    "title": "Maximum orbital quantum number for which spherical coverage need to be generated.",
+                    "description": "This option can be used to increase spherical coverage in muffin-tins. Impacts generation of XC potential."
+                },
                 "fp32_to_fp64_rms": {
                     "type": "number",
                     "default": 0,

src/context/simulation_context.cpp

@@ -482,26 +482,6 @@ Simulation_context::initialize()
     /* set the smearing */
     smearing(cfg().parameters().smearing());
 
-    /* create auxiliary mpi grid for symmetrization */
-    auto make_mpi_grid_mt_sym = [](int na, int np) {
-        std::vector<int> result;
-        for (int ia = 1; ia <= na; ia++) {
-            if (na % ia == 0 && np % ia == 0) {
-                result = std::vector<int>({ia, np / ia});
-            }
-        }
-        return result;
-    };
-
-    for (int ic = 0; ic < unit_cell().num_atom_symmetry_classes(); ic++) {
-        if (this->full_potential() || unit_cell().atom_symmetry_class(ic).atom_type().is_paw()) {
-            auto r = make_mpi_grid_mt_sym(unit_cell().atom_symmetry_class(ic).num_atoms(), this->comm().size());
-            mpi_grid_mt_sym_.push_back(std::make_unique<mpi::Grid>(r, this->comm()));
-        } else {
-            mpi_grid_mt_sym_.push_back(nullptr);
-        }
-    }
-
     /* create G-vectors on the first call to update() */
     update();
 
@@ -836,6 +816,27 @@ Simulation_context::update()
         }
     }
 
+    /* create auxiliary mpi grid for symmetrization */
+    auto make_mpi_grid_mt_sym = [](int na, int np) {
+        std::vector<int> result;
+        for (int ia = 1; ia <= na; ia++) {
+            if (na % ia == 0 && np % ia == 0) {
+                result = std::vector<int>({ia, np / ia});
+            }
+        }
+        return result;
+    };
+
+    mpi_grid_mt_sym_.clear();
+    for (int ic = 0; ic < unit_cell().num_atom_symmetry_classes(); ic++) {
+        if (this->full_potential() || unit_cell().atom_symmetry_class(ic).atom_type().is_paw()) {
+            auto r = make_mpi_grid_mt_sym(unit_cell().atom_symmetry_class(ic).num_atoms(), this->comm().size());
+            mpi_grid_mt_sym_.push_back(std::make_unique<mpi::Grid>(r, this->comm()));
+        } else {
+            mpi_grid_mt_sym_.push_back(nullptr);
+        }
+    }
+
     /* get new reciprocal vector */
     auto rlv = unit_cell().reciprocal_lattice_vectors();
 

src/context/simulation_context.hpp

@@ -59,24 +59,6 @@ print_memory_usage(OUT&& out__, std::string file_and_line__ = "")
         out__ << ", GPU: " << (gpu_mem >> 20) << " Mb";
     }
     out__ << std::endl;
-
-    std::vector<std::string> labels = {"host"};
-    std::vector<memory_pool*> mp    = {&get_memory_pool(memory_t::host)};
-
-    int np{1};
-    if (acc::num_devices() > 0) {
-        labels.push_back("host pinned");
-        labels.push_back("device");
-        mp.push_back(&get_memory_pool(memory_t::host_pinned));
-        mp.push_back(&get_memory_pool(memory_t::device));
-        np = 3;
-    }
-
-    for (int i = 0; i < np; i++) {
-        out__ << "[mem.pool] " << labels[i] << ": total capacity: " << (mp[i]->total_size() >> 20) << " Mb, "
-              << "free: " << (mp[i]->free_size() >> 20) << " Mb, "
-              << "num.blocks: " << mp[i]->num_blocks() << std::endl;
-    }
 }
 
 /// Store all callback functions in one place.

src/potential/potential.cpp

@@ -41,6 +41,7 @@ Potential::Potential(Simulation_context& ctx__)
     } else {
         lmax = 2 * ctx_.unit_cell().lmax();
     }
+    lmax = std::max(lmax, ctx_.cfg().settings().sht_lmax());
 
     if (lmax >= 0) {
         sht_ = std::make_unique<SHT>(ctx_.processing_unit(), lmax, ctx_.cfg().settings().sht_coverage());