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fixed issue with possible zero-sized gemm call in TWFFastDeriv code #6004

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fixed issue with possible zero-sized gemm call in TWFFastDeriv code #6004

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3c26936
fixed issue with possible zero-sized gemm call
kgasperich Jun 22, 2026
6a186fe
fix corner cases for MD wfs with nvirt==0
kgasperich Jun 22, 2026
cd48b4f
Merge branch 'develop' into twf-singledet-novirt-fix
prckent Jul 1, 2026
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18 changes: 12 additions & 6 deletions src/QMCWaveFunctions/TWFFastDerivWrapper.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -336,8 +336,9 @@ void TWFFastDerivWrapper::computeMDDerivatives_Obs(const std::vector<ValueMatrix

// s[h,v] = -Minv_B[h,o].Minv_Mv[o,v]
ValueMatrix s_hv(nocc, nvirt);
BLAS::gemm('n', 'n', nvirt, nocc, nocc, -1.0, Minv_Mv[sid].data(), Minv_Mv[sid].cols(), Minv_B[sid].data(),
Minv_B[sid].cols(), 0.0, s_hv.data(), s_hv.cols());
if (nvirt > 0)
BLAS::gemm('n', 'n', nvirt, nocc, nocc, -1.0, Minv_Mv[sid].data(), Minv_Mv[sid].cols(), Minv_B[sid].data(),
Minv_B[sid].cols(), 0.0, s_hv.data(), s_hv.cols());

@ye-luo ye-luo Jun 23, 2026

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When nvirt = 0, is max_exc_level defined at line 360 always zero? if so, prefer an early return before s_hv is defined.


// s[h,v] = Minv_B[h,v] - Minv_B[h,o].Minv_Mv[o,v]
for (size_t i = 0; i < s_hv.rows(); i++)
Expand Down Expand Up @@ -428,6 +429,9 @@ void TWFFastDerivWrapper::computeMDDerivatives_Obs(const std::vector<ValueMatrix

void TWFFastDerivWrapper::transform_Av_AoBv(const ValueMatrix& A, const ValueMatrix& B, ValueMatrix& X) const
{
// if nvirt == 0, no work to do
if (X.cols() == 0) return;

// A [h,o+v]
// B [o,v]

Expand Down Expand Up @@ -530,8 +534,9 @@ void TWFFastDerivWrapper::computeMDDerivatives_dmu(const std::vector<ValueMatrix
transform_Av_AoBv(Minv_B[sid], Minv_Mv[sid], X3b_ov);

// X432b[h,v] -= Minv_dM[h,o].X3b[o,v]
BLAS::gemm('n', 'n', nvirt, nocc, nocc, -1.0, X3b_ov.data(), X3b_ov.cols(), Minv_dM[sid].data(),
Minv_dM[sid].cols(), 1.0, X432b_hv.data(), X432b_hv.cols());
if (nvirt > 0)

@ye-luo ye-luo Jun 23, 2026

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Can it cover a larger scope? All the ValueMatrix above with nvirt should be in the scope and hence their consumption.

BLAS::gemm('n', 'n', nvirt, nocc, nocc, -1.0, X3b_ov.data(), X3b_ov.cols(), Minv_dM[sid].data(),
Minv_dM[sid].cols(), 1.0, X432b_hv.data(), X432b_hv.cols());


// compute difference from ref here and add that term back later
Expand Down Expand Up @@ -830,8 +835,9 @@ void TWFFastDerivWrapper::buildIntermediates(const std::vector<ValueMatrix>& Min
// n: all orbs (o+v)

// Minv_Mv = Minv[o,e].M[e,v]
BLAS::gemm('n', 'n', nvirt, ptclnum, ptclnum, 1.0, M[id].data() + ptclnum, M[id].cols(), Minv[id].data(),
Minv[id].cols(), 0.0, Minv_Mv[id].data(), Minv_Mv[id].cols());
if (nvirt > 0) // avoid gemm call with LDC == 0

@ye-luo ye-luo Jun 23, 2026

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If you move the definition of nvirt here like if (int nvirt = norb - ptclnum; nvirt > 0).
The code will be more compact and readable.

BLAS::gemm('n', 'n', nvirt, ptclnum, ptclnum, 1.0, M[id].data() + ptclnum, M[id].cols(), Minv[id].data(),
Minv[id].cols(), 0.0, Minv_Mv[id].data(), Minv_Mv[id].cols());

// Minv_B = Minv[o,e].B[e,n]
BLAS::gemm('n', 'n', norb, ptclnum, ptclnum, 1.0, B[id].data(), B[id].cols(), Minv[id].data(), Minv[id].cols(), 0.0,
Expand Down
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