bug in disjoin and adjoin with 1 MPI

MRChemSoft · Aug 24, 2023 · 615c947 · 615c947
1 parent f607fe1
commit 615c947
Showing 1 changed file with 4 additions and 4 deletions.
diff --git a/src/qmfunctions/orbital_utils.cpp b/src/qmfunctions/orbital_utils.cpp
@@ -332,7 +332,7 @@ OrbitalVector orbital::param_copy(const OrbitalVector &Phi) {
 OrbitalVector orbital::adjoin(OrbitalVector &Phi_a, OrbitalVector &Phi_b) {
     OrbitalVector out;
     for (auto &phi : Phi_a) {
-        if (phi.getRank() != out.size()) {
+        if (phi.getRank() % mrcpp::mpi::wrk_size != out.size() % mrcpp::mpi::wrk_size) {
             // need to send orbital from owner to new owner
             if (mrcpp::mpi::my_orb(phi)) { mrcpp::mpi::send_function(phi, out.size() % mrcpp::mpi::wrk_size, phi.getRank(), mrcpp::mpi::comm_wrk); }
             if (mrcpp::mpi::my_orb(out.size())) { mrcpp::mpi::recv_function(phi, phi.getRank() % mrcpp::mpi::wrk_size, phi.getRank(), mrcpp::mpi::comm_wrk); }
@@ -341,7 +341,7 @@ OrbitalVector orbital::adjoin(OrbitalVector &Phi_a, OrbitalVector &Phi_b) {
         out.push_back(phi);
     }
     for (auto &phi : Phi_b) {
-        if (phi.getRank() != out.size()) {
+        if (phi.getRank() % mrcpp::mpi::wrk_size != out.size() % mrcpp::mpi::wrk_size) {
             // need to send orbital from owner to new owner
             if (mrcpp::mpi::my_orb(phi)) { mrcpp::mpi::send_function(phi, out.size() % mrcpp::mpi::wrk_size, phi.getRank(), mrcpp::mpi::comm_wrk); }
             if (mrcpp::mpi::my_orb(out.size())) { mrcpp::mpi::recv_function(phi, phi.getRank() % mrcpp::mpi::wrk_size, phi.getRank(), mrcpp::mpi::comm_wrk); }
@@ -366,15 +366,15 @@ OrbitalVector orbital::disjoin(OrbitalVector &Phi, int spin) {
     OrbitalVector tmp;
     for (auto &i : Phi) {
         if (i.spin() == spin) {
-            if (i.getRank() != out.size()) {
+            if (i.getRank() % mrcpp::mpi::wrk_size != out.size() % mrcpp::mpi::wrk_size) {
                 // need to send orbital from owner to new owner
                 if (mrcpp::mpi::my_orb(i)) { mrcpp::mpi::send_function(i, out.size() % mrcpp::mpi::wrk_size, i.getRank(), mrcpp::mpi::comm_wrk); }
                 if (mrcpp::mpi::my_orb(out.size())) { mrcpp::mpi::recv_function(i, i.getRank() % mrcpp::mpi::wrk_size, i.getRank(), mrcpp::mpi::comm_wrk); }
             }
             i.setRank(out.size());
             out.push_back(i);
         } else {
-            if (i.getRank() != tmp.size()) {
+            if (i.getRank() % mrcpp::mpi::wrk_size != tmp.size() % mrcpp::mpi::wrk_size) {
                 // need to send orbital from owner to new owner
                 if (mrcpp::mpi::my_orb(i)) { mrcpp::mpi::send_function(i, tmp.size() % mrcpp::mpi::wrk_size, i.getRank(), mrcpp::mpi::comm_wrk); }
                 if (mrcpp::mpi::my_orb(tmp.size())) { mrcpp::mpi::recv_function(i, i.getRank() % mrcpp::mpi::wrk_size, i.getRank(), mrcpp::mpi::comm_wrk); }