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Accelerate AOs in HPC

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This commit is contained in:
Anthony Scemama 2022-02-17 15:37:57 +01:00
parent 41c0effa10
commit 22e281560e
1 changed files with 3 additions and 4 deletions
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org/qmckl_ao.org
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@ -5246,6 +5246,7 @@ qmckl_compute_ao_vgl_hpc (
#pragma omp parallel #pragma omp parallel
#endif #endif
{ {
qmckl_exit_code rc;
double c_[prim_num]; double c_[prim_num];
double expo_[prim_num]; double expo_[prim_num];
double ar2[prim_num]; double ar2[prim_num];
@ -5253,8 +5254,7 @@ qmckl_compute_ao_vgl_hpc (
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},
{0.0, 0.0, 0.0, 1.0}, {0.0, 0.0, 0.0, 1.0}};
{0.0, 0.0, 0.0, 0.0}};
double poly_vgl_l2[5][10] = {{1., 0., 0., 0., 0., 0., 0., 0., 0., 0.}, double poly_vgl_l2[5][10] = {{1., 0., 0., 0., 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., 0.},
{0., 0., 1., 0., 0., 0., 0., 0., 0., 0.}, {0., 0., 1., 0., 0., 0., 0., 0., 0., 0.},
@ -5319,8 +5319,7 @@ qmckl_compute_ao_vgl_hpc (
break; break;
default: default:
const qmckl_exit_code rc = rc = qmckl_ao_polynomial_transp_vgl_hpc(context, e_coord, n_coord,
qmckl_ao_polynomial_transp_vgl_hpc(context, e_coord, n_coord,
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);