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Omp bug fix #273

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Merged
ilfreddy merged 4 commits into from
Jan 6, 2026
Merged

Omp bug fix #273

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0ac2ace
CompFunc factor and test abs(fac)
gitpeterwind Dec 5, 2025
a7f33dd
Merge branch 'master' of github.com:MRChemSoft/mrcpp
gitpeterwind Dec 31, 2025
51b9e03
bug fix for omp in serial case (race condition)
gitpeterwind Jan 2, 2026
3f9a7a6
Merge branch 'master' into ompbugfix
ilfreddy Jan 6, 2026
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10 changes: 10 additions & 0 deletions src/utils/CompFunction.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -1031,13 +1031,15 @@ void rotate_cplx(CompFunctionVector &Phi, const ComplexMatrix &U, CompFunctionVe
int node_ix = indexVec_ref[n]; // SerialIx for this node in the reference tree
// 4a) make a dense contiguous matrix with the coefficient from all the orbitals using node n
std::vector<int> orbjVec; // to remember which orbital correspond to each orbVec.size();
if (node2orbVec.count(node_ix) == 0) continue;
if (node2orbVec[node_ix].size() <= 0) continue;
csize = sizecoeffW;
if (parindexVec_ref[n] < 0) csize = sizecoeff; // for root nodes we include scaling coeff

int shift = sizecoeff - sizecoeffW; // to copy only wavelet part
if (parindexVec_ref[n] < 0) shift = 0;
ComplexMatrix coeffBlock(csize, node2orbVec[node_ix].size());

for (int j : node2orbVec[node_ix]) { // loop over indices of the orbitals using this node
int orb_node_ix = orb2node[j][node_ix];
for (int k = 0; k < csize; k++) coeffBlock(k, orbjVec.size()) = coeffVec[j][orb_node_ix][k + shift];
Expand Down Expand Up @@ -1319,6 +1321,7 @@ void rotate(CompFunctionVector &Phi, const ComplexMatrix &U, CompFunctionVector
int node_ix = indexVec_ref[n]; // SerialIx for this node in the reference tree
// 4a) make a dense contiguous matrix with the coefficient from all the orbitals using node n
std::vector<int> orbjVec; // to remember which orbital correspond to each orbVec.size();
if (node2orbVec.count(node_ix) == 0) continue;
if (node2orbVec[node_ix].size() <= 0) continue;
csize = sizecoeffW;
if (parindexVec_ref[n] < 0) csize = sizecoeff; // for root nodes we include scaling coeff
Expand Down Expand Up @@ -1680,6 +1683,7 @@ CompFunctionVector multiply(CompFunctionVector &Phi, RepresentableFunction<3> &f
for (int n = 0; n < max_n; n++) {
MWNode<D> node(*(refNodes[n]), false);
int node_ix = indexVec_ref[n]; // SerialIx for this node in the reference tree
if (node2orbVec.count(node_ix) == 0) continue;

// 3a) make values for f at this node
// 3a1) get coordinates of quadrature points for this node
Expand Down Expand Up @@ -2001,6 +2005,7 @@ ComplexMatrix calc_overlap_matrix_cplx(CompFunctionVector &BraKet) {
int csize;
int node_ix = indexVec_ref[n]; // SerialIx for this node in the reference tree
std::vector<int> orbVec; // identifies which orbitals use this node
if (serial and node2orbVec.count(node_ix) == 0) continue;
if (serial and node2orbVec[node_ix].size() <= 0) continue;
if (parindexVec_ref[n] < 0)
csize = sizecoeff;
Expand Down Expand Up @@ -2149,6 +2154,7 @@ ComplexMatrix calc_overlap_matrix(CompFunctionVector &BraKet) {
int csize;
int node_ix = indexVec_ref[n]; // SerialIx for this node in the reference tree
std::vector<int> orbVec; // identifies which orbitals use this node
if (serial and node2orbVec.count(node_ix) == 0) continue;
if (serial and node2orbVec[node_ix].size() <= 0) continue;
if (parindexVec_ref[n] < 0)
csize = sizecoeff;
Expand Down Expand Up @@ -2361,6 +2367,8 @@ ComplexMatrix calc_overlap_matrix_cplx(CompFunctionVector &Bra, CompFunctionVect
csize = sizecoeffW;
if (serial) {
int node_ix = indexVec_ref[n]; // SerialIx for this node in the reference tree
if (node2orbVecBra.count(node_ix) == 0) continue;
if (node2orbVecKet.count(node_ix) == 0) continue;
int shift = sizecoeff - sizecoeffW; // to copy only wavelet part
ComplexMatrix coeffBlockBra(csize, node2orbVecBra[node_ix].size());
ComplexMatrix coeffBlockKet(csize, node2orbVecKet[node_ix].size());
Expand Down Expand Up @@ -2587,6 +2595,8 @@ ComplexMatrix calc_overlap_matrix(CompFunctionVector &Bra, CompFunctionVector &K
csize = sizecoeffW;
if (serial) {
int node_ix = indexVec_ref[n]; // SerialIx for this node in the reference tree
if (node2orbVecBra.count(node_ix) == 0) continue;
if (node2orbVecKet.count(node_ix) == 0) continue;
int shift = sizecoeff - sizecoeffW; // to copy only wavelet part
DoubleMatrix coeffBlockBra(csize, node2orbVecBra[node_ix].size());
DoubleMatrix coeffBlockKet(csize, node2orbVecKet[node_ix].size());
Expand Down
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