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Fixed bug in AO HPC
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parent
d1e88ad475
commit
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@ -4797,7 +4797,7 @@ qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context,
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const double* restrict X,
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const double* restrict X,
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const double* restrict R,
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const double* restrict R,
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const int32_t lmax,
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const int32_t lmax,
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int64_t* restrict n,
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int64_t* n,
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int32_t* restrict const L,
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int32_t* restrict const L,
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const int64_t ldl,
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const int64_t ldl,
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double* restrict const VGL,
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double* restrict const VGL,
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@ -5529,7 +5529,7 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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{
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{
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qmckl_exit_code rc;
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qmckl_exit_code rc;
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double ar2[prim_max];
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double ar2[prim_max];
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int32_t powers[prim_max];
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int32_t powers[3*size_max];
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double poly_vgl_l1[4][4] = {{1.0, 0.0, 0.0, 0.0},
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double poly_vgl_l1[4][4] = {{1.0, 0.0, 0.0, 0.0},
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{0.0, 1.0, 0.0, 0.0},
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{0.0, 1.0, 0.0, 0.0},
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{0.0, 0.0, 1.0, 0.0},
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{0.0, 0.0, 1.0, 0.0},
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@ -5614,7 +5614,6 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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nucleus_max_ang_mom[inucl],
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nucleus_max_ang_mom[inucl],
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&n_poly, powers, (int64_t) 3,
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&n_poly, powers, (int64_t) 3,
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&(poly_vgl[0][0]), size_max);
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&(poly_vgl[0][0]), size_max);
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assert (rc == QMCKL_SUCCESS);
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assert (rc == QMCKL_SUCCESS);
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break;
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break;
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}
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}
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