Merge pull request #483 from gitpeterwind/dftfix

bug fix dft energy printouts

Author: stigrj

.github/workflows/build-test.yml

@@ -21,7 +21,9 @@ jobs:
     runs-on: ${{ matrix.os }}
     strategy:
       matrix:
-        os: [ubuntu-latest, macos-latest]
+        # setup-miniconda not compatible with macos-latest presently.
+        # https://github.com/conda-incubator/setup-miniconda/issues/344
+        os: [ubuntu-latest, macos-12]
 
     steps:
     - uses: actions/checkout@v2
@@ -35,7 +37,7 @@ jobs:
         key:
           ${{ matrix.os }}-conda-${{ env.CACHE_NUMBER }}-${{ hashFiles('.github/mrchem-gha.yml') }}
 
-    - uses: conda-incubator/setup-miniconda@v2
+    - uses: conda-incubator/setup-miniconda@v3
       with:
           auto-update-conda: true
           auto-activate-base: false

src/mrdft/MRDFT.cpp

@@ -78,15 +78,18 @@ mrcpp::FunctionTreeVector<3> MRDFT::evaluate(mrcpp::FunctionTreeVector<3> &inp)
     int n_start = (mrcpp::mpi::wrk_rank * nNodes) / mrcpp::mpi::wrk_size;
     int n_end = ((mrcpp::mpi::wrk_rank + 1) * nNodes) / mrcpp::mpi::wrk_size;
     DoubleVector XCenergy = DoubleVector::Zero(1);
+    double sum = 0.0;
 #pragma omp parallel
     {
-#pragma omp for schedule(guided)
+#pragma omp for schedule(guided) reduction (+: sum)
         for (int n = n_start; n < n_end; n++) {
             vector<mrcpp::FunctionNode<3> *> xcNodes = xc_utils::fetch_nodes(n, PotVec);
             functional().makepot(inp, xcNodes);
-            XCenergy[0] += xcNodes[0]->integrate();
+            sum += xcNodes[0]->integrate();
         }
     }
+    XCenergy[0] = sum;
+
     // each mpi only has part of the results. All send their results to bank and then fetch
     if(mrcpp::mpi::wrk_size > 1) {
         // sum up the energy contrbutions from all mpi