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omp loop fix #235

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merged 1 commit into from
Feb 15, 2024
Merged

omp loop fix #235

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15 changes: 3 additions & 12 deletions src/utils/ComplexFunction.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -900,7 +900,6 @@
rotatedCoeffVec.push_back(std::move(rotatedCoeff));
}
}

} else { // MPI case

// TODO? rotate in bank, so that we do not get and put. Requires clever handling of splits.
Expand Down Expand Up @@ -1602,7 +1601,6 @@
}
}
}

IntVector conjMat = IntVector::Zero(N);
for (int i = 0; i < N; i++) {
if (!mrcpp::mpi::my_orb(BraKet[i])) continue;
Expand Down Expand Up @@ -1736,7 +1734,8 @@
int totget = 0;
int mxtotsiz = 0;
int ibank = 0;
#pragma omp parallel for schedule(dynamic) if (serial)
//For some unknown reason the h2_mag_lda test sometimes fails when schedule(dynamic) is chosen
#pragma omp parallel for schedule(static) if (serial)
for (int n = 0; n < max_n; n++) {
if (n % mrcpp::mpi::wrk_size != mrcpp::mpi::wrk_rank) continue;
int csize;
Expand Down Expand Up @@ -1781,7 +1780,6 @@
}
}
}

} else {

DoubleMatrix coeffBlockBra(csize, 2 * N);
Expand Down Expand Up @@ -1833,12 +1831,6 @@

mrcpp::mpi::allreduce_matrix(S, mrcpp::mpi::comm_wrk);

conjMatKet[0] = totsiz;
conjMatKet[1] = mxtotsiz;
conjMatKet[2] = totget;

mrcpp::mpi::allreduce_vector(conjMatKet, mrcpp::mpi::comm_wrk);

return S;
}

Expand Down Expand Up @@ -1991,7 +1983,6 @@

// Assumes linearity: result is sum of all nodes contributions
mrcpp::mpi::allreduce_matrix(S, mrcpp::mpi::comm_wrk);

return S;
}

Expand All @@ -2005,7 +1996,7 @@
int M = Ket.size();
DoubleVector Ketnorms = DoubleVector::Zero(M);
for (int i = 0; i < M; i++) {
Ketnorms(i) = Ket[i].squaredNorm();
if (mpi::my_orb(Ket[i])) Ketnorms(i) = Ket[i].squaredNorm();

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src/utils/ComplexFunction.cpp#L1999 

Added line #L1999 was not covered by tests
}
mrcpp::mpi::allreduce_vector(Ketnorms, mrcpp::mpi::comm_wrk);
ComplexMatrix rmat = ComplexMatrix::Zero(M, N);
Expand Down
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