move ./sht to core

src/CMakeLists.txt

@@ -75,7 +75,6 @@ set(_SOURCES
   "gpu/acc_blas.cpp"
   "gpu/cusolver.cpp"
   "gpu/rocsolver.cpp"
-  "sht/sht.cpp"
   "sirius_version.cpp"
   "mixer/mixer_functions.cpp"
   "linalg/eigensolver.cpp"
@@ -85,6 +84,7 @@ set(_SOURCES
   "nlcglib/adaptor.cpp"
   "context/simulation_context.cpp"
   "context/simulation_parameters.cpp"
+  "core/sht/sht.cpp"
   "core/fft/gvec.cpp"
   "core/mpi/communicator.cpp"
   )

src/context/input_schema.json

@@ -333,13 +333,13 @@
                 "std_evp_solver_name" : {
                     "type" : "string",
                     "default" : "auto",
-                    "enum" : ["auto", "lapack", "scalapack", "elpa1", "elpa2", "magma", "magma_gpu", "plasma", "cusolver"],
+                    "enum" : ["auto", "lapack", "scalapack", "elpa1", "elpa2", "magma", "magma_gpu", "cusolver"],
                     "title" : "Standard eigen-value solver to use."
                 },
                 "gen_evp_solver_name" : {
                     "type" : "string",
                     "default" : "auto",
-                    "enum" : ["auto", "lapack", "scalapack", "elpa1", "elpa2", "magma", "magma_gpu", "plasma", "cusolver"],
+                    "enum" : ["auto", "lapack", "scalapack", "elpa1", "elpa2", "magma", "magma_gpu", "cusolver"],
                     "title" : "Generalized eigen-value solver to use."
                 },
                 "fft_mode" : {

src/core/fft/gvec.cpp

@@ -25,7 +25,7 @@
 
 #include "symmetry/lattice.hpp"
 #include "gvec.hpp"
-#include "SDDK/serializer.hpp"
+#include "core/serializer.hpp"
 
 namespace sirius {
 

src/core/fft/gvec.hpp

@@ -33,11 +33,11 @@
 #include "core/fft/fft3d_grid.hpp"
 #include "core/r3/r3.hpp"
 #include "core/splindex.hpp"
+#include "core/serializer.hpp"
+#include "core/mpi/pstdout.hpp"
 #include "SDDK/memory.hpp"
-#include "SDDK/serializer.hpp"
 #include "utils/profiler.hpp"
 #include "utils/rte.hpp"
-#include "core/mpi/pstdout.hpp"
 
 namespace sirius {
 

src/core/serializer.hpp

@@ -27,6 +27,7 @@
 
 #include <limits>
 #include "core/mpi/communicator.hpp"
+#include "SDDK/memory.hpp"
 
 namespace sirius {
 

src/sht/sht.cpp → src/core/sht/sht.cpp

@@ -17,7 +17,7 @@
 // CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR
 // OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 
-#include "sht/sht.hpp"
+#include "core/sht/sht.hpp"
 #include "utils/math_tools.hpp"
 
 namespace sirius {
@@ -159,15 +159,15 @@ ClebschGordan(const int l, const double j, const double mj, const int spin)
         RTE_THROW("Error : unknown spin direction");
     }
 
-    const double denom = sqrt(1.0 / (2.0 * l + 1.0));
+    const double denom = std::sqrt(1.0 / (2.0 * l + 1.0));
 
     if (std::abs(j - l - 0.5) < 1e-8) { // check for j = l + 1/2
         int m = static_cast<int>(mj - 0.5); // if mj is integer (2 * m), then int m = (mj-1) >> 1;
         if (spin == 0) {
-            CG = sqrt(l + m + 1.0);
+            CG = std::sqrt(l + m + 1.0);
         }
         if (spin == 1) {
-            CG = sqrt((l - m));
+            CG = std::sqrt((l - m));
         }
     } else {
         if (std::abs(j - l + 0.5) < 1e-8) { // check for j = l - 1/2
@@ -176,10 +176,10 @@ ClebschGordan(const int l, const double j, const double mj, const int spin)
                 CG = 0.0;
             } else {
                 if (spin == 0) {
-                    CG = sqrt(l - m + 1);
+                    CG = std::sqrt(l - m + 1);
                 }
                 if (spin == 1) {
-                    CG = -sqrt(l + m);
+                    CG = -std::sqrt(l + m);
                 }
             }
         } else {

src/function3d/spheric_function.hpp

@@ -29,7 +29,7 @@
 #include <array>
 #include <typeinfo>
 #include "radial/spline.hpp"
-#include "sht/sht.hpp"
+#include "core/sht/sht.hpp"
 #include "SDDK/memory.hpp"
 #include "utils/math_tools.hpp"
 

src/sirius.hpp

@@ -45,17 +45,13 @@ using json = nlohmann::json;
 #include "context/simulation_context.hpp"
 #include "hamiltonian/local_operator.hpp"
 #include "radial/radial_solver.hpp"
-#include "sht/sht.hpp"
-#include "sht/gaunt.hpp"
+#include "core/sht/sht.hpp"
+#include "core/sht/gaunt.hpp"
 #include "core/hdf5_tree.hpp"
 #include "dft/dft_ground_state.hpp"
 #include "linalg/eigenproblem.hpp"
 #include "sirius_version.hpp"
 
-#if defined(__PLASMA)
-extern "C" void plasma_init(int num_cores);
-#endif
-
 /// Namespace of the SIRIUS library.
 namespace sirius {
 
@@ -130,9 +126,6 @@ inline void initialize(bool call_mpi_init__ = true)
 #if defined(SIRIUS_MAGMA)
     magma::init();
 #endif
-#if defined(__PLASMA)
-    plasma_init(omp_get_max_threads());
-#endif
 #if defined(SIRIUS_ELPA)
     la::Eigensolver_elpa::initialize();
 #endif

src/unit_cell/atom.hpp

@@ -25,7 +25,7 @@
 #ifndef __ATOM_HPP__
 #define __ATOM_HPP__
 
-#include "sht/gaunt.hpp"
+#include "core/sht/gaunt.hpp"
 #include "atom_symmetry_class.hpp"
 #include "function3d/spheric_function.hpp"
 #include "utils/profiler.hpp"

src/unit_cell/atom_type.hpp

@@ -26,14 +26,14 @@
 #define __ATOM_TYPE_HPP__
 
 #include "atomic_data.hpp"
-#include "core/r3/r3.hpp"
 #include "radial/radial_solver.hpp"
 #include "context/simulation_parameters.hpp"
 #include "radial_functions_index.hpp"
 #include "basis_functions_index.hpp"
 #include "hubbard_orbitals_descriptor.hpp"
-#include "sht/sht.hpp"
-#include "sht/gaunt.hpp"
+#include "core/sht/sht.hpp"
+#include "core/sht/gaunt.hpp"
+#include "core/r3/r3.hpp"
 #include "utils/profiler.hpp"
 #include "utils/packed_index.hpp"
 

src/unit_cell/hubbard_orbitals_descriptor.hpp

@@ -25,7 +25,7 @@
 #ifndef __HUBBARD_ORBITALS_DESCRIPTOR_HPP__
 #define __HUBBARD_ORBITALS_DESCRIPTOR_HPP__
 
-#include "sht/sht.hpp"
+#include "core/sht/sht.hpp"
 
 namespace sirius {