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Fix CUDA crash in GTO compute_rho when gradients not needed #78

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Merged
joshkamm merged 1 commit into from
Feb 21, 2026
Merged

Fix CUDA crash in GTO compute_rho when gradients not needed #78

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2 changes: 2 additions & 0 deletions src/integrals/becke.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -1971,6 +1971,7 @@ void compute_rho(bool gbasis, int natoms, int* atno, double* coords, vector<vect
for (int j=0;j<gsa;j++)
val1[i1][j] = 0.f;

if (need_grad)
#pragma acc parallel loop collapse(2) present(val1g[0:iN][0:gsa3])
for (int i1=0;i1<s2-s1;i1++)
for (int j=0;j<gsa3;j++)
Expand Down Expand Up @@ -2052,6 +2053,7 @@ void compute_rho(bool gbasis, int natoms, int* atno, double* coords, vector<vect
for (int j=0;j<gsa;j++)
val2[i2][j] = 0.f;

if (need_grad)
#pragma acc parallel loop collapse(2) present(val2g[0:iN][0:gsa3])
for (int i2=0;i2<s4-s3;i2++)
for (int j=0;j<gsa3;j++)
Expand Down