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Fixed bug in AO HPC

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This commit is contained in:
Anthony Scemama 2022-05-06 11:30:21 +02:00
parent d1e88ad475
commit b2c5542031
1 changed files with 2 additions and 3 deletions
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org/qmckl_ao.org
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@ -4797,7 +4797,7 @@ qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context,
const double* restrict X, const double* restrict X,
const double* restrict R, const double* restrict R,
const int32_t lmax, const int32_t lmax,
int64_t* restrict n, int64_t* n,
int32_t* restrict const L, int32_t* restrict const L,
const int64_t ldl, const int64_t ldl,
double* restrict const VGL, double* restrict const VGL,
@ -5529,7 +5529,7 @@ qmckl_compute_ao_vgl_hpc_gaussian (
{ {
qmckl_exit_code rc; qmckl_exit_code rc;
double ar2[prim_max]; double ar2[prim_max];
int32_t powers[prim_max]; int32_t powers[3*size_max];
double poly_vgl_l1[4][4] = {{1.0, 0.0, 0.0, 0.0}, double poly_vgl_l1[4][4] = {{1.0, 0.0, 0.0, 0.0},
{0.0, 1.0, 0.0, 0.0}, {0.0, 1.0, 0.0, 0.0},
{0.0, 0.0, 1.0, 0.0}, {0.0, 0.0, 1.0, 0.0},
@ -5614,7 +5614,6 @@ qmckl_compute_ao_vgl_hpc_gaussian (
nucleus_max_ang_mom[inucl], nucleus_max_ang_mom[inucl],
&n_poly, powers, (int64_t) 3, &n_poly, powers, (int64_t) 3,
&(poly_vgl[0][0]), size_max); &(poly_vgl[0][0]), size_max);
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
break; break;
} }