Merge pull request #234 from gitpeterwind/cplx

bug fix and remove MPI_CXX type
MRChemSoft · Feb 14, 2024 · 56a5e8f · 56a5e8f
2 parents 1697cef + 0a5b538
commit 56a5e8f
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Showing 2 changed files with 4 additions and 4 deletions.
diff --git a/src/utils/ComplexFunction.cpp b/src/utils/ComplexFunction.cpp
@@ -1999,7 +1999,7 @@ DoubleMatrix calc_norm_overlap_matrix(MPI_FuncVector &BraKet) {
  *
  */
 void orthogonalize(double prec, MPI_FuncVector &Bra, MPI_FuncVector &Ket) {
-    // TODO: generalize for cases where Bra functions are not orthogonal to each other?
+    // TODO: generalize for cases where Ket functions are not orthogonal to each other?
     ComplexMatrix S = mpifuncvec::calc_overlap_matrix(Bra, Ket);
     int N = Bra.size();
     int M = Ket.size();
@@ -2011,7 +2011,7 @@ void orthogonalize(double prec, MPI_FuncVector &Bra, MPI_FuncVector &Ket) {
     ComplexMatrix rmat =  ComplexMatrix::Zero(M, N);
     for (int j = 0; j < N; j++) {
         for (int i = 0; i < M; i++) {
-            rmat(i,j) = 0.0 - S(j,i)/Ketnorms(i);
+            rmat(i,j) = 0.0 - S.conjugate()(j,i)/Ketnorms(i);
         }
     }
     MPI_FuncVector rotatedKet(N);

diff --git a/src/utils/parallel.cpp b/src/utils/parallel.cpp
@@ -292,7 +292,7 @@ void mpi::allreduce_vector(DoubleVector &vec, MPI_Comm comm) {
 void mpi::allreduce_vector(ComplexVector &vec, MPI_Comm comm) {
 #ifdef MRCPP_HAS_MPI
     int N = vec.size();
-    MPI_Allreduce(MPI_IN_PLACE, vec.data(), N, MPI_CXX_DOUBLE_COMPLEX, MPI_SUM, comm);
+    MPI_Allreduce(MPI_IN_PLACE, vec.data(), N, MPI_C_DOUBLE_COMPLEX, MPI_SUM, comm);
 #endif
 }
 
@@ -316,7 +316,7 @@ void mpi::allreduce_matrix(DoubleMatrix &mat, MPI_Comm comm) {
 void mpi::allreduce_matrix(ComplexMatrix &mat, MPI_Comm comm) {
 #ifdef MRCPP_HAS_MPI
     int N = mat.size();
-    MPI_Allreduce(MPI_IN_PLACE, mat.data(), N, MPI_CXX_DOUBLE_COMPLEX, MPI_SUM, comm);
+    MPI_Allreduce(MPI_IN_PLACE, mat.data(), N, MPI_C_DOUBLE_COMPLEX, MPI_SUM, comm);
 #endif
 }