Merge pull request #295 from electronic-structure/develop

Develop
electronic-structure · Oct 24, 2018 · 7d0c882 · 7d0c882
2 parents dea6193 + dd82565
commit 7d0c882
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Showing 102 changed files with 5,814 additions and 30,897 deletions.
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -100,7 +100,6 @@ if(USE_CUDA)
     message("set nvcc flags for geforce 1000")
     list(APPEND CMAKE_CUDA_FLAGS "-arch=sm_61")
   endif()
-
 endif(USE_CUDA)
 
 if(USE_MAGMA)
@@ -167,7 +166,7 @@ MACRO(SIRIUS_SETUP_TARGET _target)
     elseif(CMAKE_CXX_COMPILER_ID MATCHES "Intel")
       target_link_libraries(${_target} PRIVATE "${sirius_cu_location};${SYSTEM_LIBRARIES};${MKL_LIBRARIES};${HDF5_C_LIBRARIES};${HDF5_C_HL_LIBRARIES};-lpthread")
     else()
-      message(FATAL_ERROR "Unknown compiler")
+      message(FATAL_ERROR "Unsupported compiler")
     endif()
   else()
     target_link_libraries(${_target} PRIVATE "${sirius_cu_location};${SYSTEM_LIBRARIES};${LAPACK_LIBRARIES};${FFTW_LIBRARIES};${HDF5_C_LIBRARIES};${HDF5_C_HL_LIBRARIES}")

diff --git a/Jenkinsfile b/Jenkinsfile
@@ -22,6 +22,7 @@ pipeline {
                     dir('SIRIUS') {
                         sh '''
                            #!/bin/bash -l
+                           export ENVFILE=$(realpath ci/env-gnu-gpu)
                            sbatch --wait ci/build-daint-gpu.sh
                            echo "---------- build-daint-gpu.out ----------"
                            cat build-daint-gpu.out
@@ -40,6 +41,7 @@ pipeline {
                     	     cd build
                            export SIRIUS_BINARIES=$(realpath apps/dft_loop)
                            type -f ${SIRIUS_BINARIES}/sirius.scf
+                           export ENVFILE=$(realpath ../ci/env-gnu-gpu)
                            sbatch --wait ../ci/run-mc-verification.sh
                            cat *err
                            cat *out

diff --git a/apps/dft_loop/sirius.scf.cpp b/apps/dft_loop/sirius.scf.cpp
@@ -43,11 +43,11 @@ std::unique_ptr<Simulation_context> create_sim_ctx(std::string     fname__,
 
     auto pu = args__.value<std::string>("processing_unit", ctx.control().processing_unit_);
     if (pu == "") {
-        #ifdef __GPU
+#ifdef __GPU
         pu = "gpu";
-        #else
+#else
         pu = "cpu";
-        #endif
+#endif
     }
     ctx.set_processing_unit(pu);
 
@@ -195,12 +195,16 @@ void run_tasks(cmd_args const& args)
         ctx->initialize();
 
         Potential potential(*ctx);
-        potential.allocate();
+        if (ctx->full_potential()) {
+            potential.allocate();
+        }
 
         Hamiltonian H(*ctx, potential);
 
         Density density(*ctx);
-        density.allocate();
+        if (ctx->full_potential()) {
+            density.allocate();
+        }
 
         K_point_set ks(*ctx);
 

diff --git a/apps/tests/test_eigen_v2.cpp b/apps/tests/test_eigen_v2.cpp
@@ -18,7 +18,7 @@ dmatrix<T> random_symmetric(int N__, int bs__, BLACS_grid const& blacs_grid__)
 #else
     for (int i = 0; i < N__; i++) {
         for (int j = 0; j < N__; j++) {
-            B(i, j) = utils::conj(A(j, i)));
+            B(i, j) = utils::conj(A(j, i));
         }
     }
 #endif
@@ -28,11 +28,11 @@ dmatrix<T> random_symmetric(int N__, int bs__, BLACS_grid const& blacs_grid__)
             A(i, j) = 0.5 * (A(i, j) + B(i, j));
         }
     }
-    
+
     for (int i = 0; i < N__; i++) {
         A.set(i, i, 50.0);
     }
-    
+
     return std::move(A);
 }
 
@@ -53,7 +53,7 @@ dmatrix<T> random_positive_definite(int N__, int bs__, BLACS_grid const& blacs_g
 #else
     for (int i = 0; i < N__; i++) {
         for (int j = 0; j < N__; j++) {
-            B(i, j) = type_wrapper<T>::bypass(std::conj(A(j, i)));
+          B(i, j) = utils::conj(A(j, i));
         }
     }
 #endif
@@ -99,7 +99,7 @@ void test_diag(BLACS_grid const& blacs_grid__,
     };
 
     auto solver = Eigensolver_factory<T>(map_name_to_type[name__]);
-    
+
     std::vector<double> eval(nev__);
 
     if (blacs_grid__.comm().rank() == 0) {
@@ -134,7 +134,7 @@ void test_diag(BLACS_grid const& blacs_grid__,
         }
     }
     double t = t1.stop();
-    
+
     if (blacs_grid__.comm().rank() == 0) {
         printf("eigen-values (min, max): %18.12f %18.12f\n", eval.front(), eval.back());
         printf("time: %f sec.\n", t);
@@ -194,7 +194,7 @@ void test_diag2(BLACS_grid const& blacs_grid__,
     };
 
     auto solver = Eigensolver_factory<double_complex>(map_name_to_type[name__]);
-    
+
     matrix<double_complex> full_mtrx;
     int n;
     if (blacs_grid__.comm().rank() == 0) {
@@ -217,7 +217,7 @@ void test_diag2(BLACS_grid const& blacs_grid__,
     if (blacs_grid__.comm().rank() == 0) {
         printf("matrix size: %i\n", n);
     }
-    
+
     std::vector<double> eval(n);
     dmatrix<double_complex> A(n, n, blacs_grid__, bs__, bs__);
     dmatrix<double_complex> Z(n, n, blacs_grid__, bs__, bs__);