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Removed ivdep
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@scemama
scemama committed Feb 7, 2024
1 parent e20be73 commit c6ea9c1
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Showing 2 changed files with 1 addition and 25 deletions.
10 changes: 1 addition & 9 deletions org/qmckl_ao.org
View file
Original file line number Diff line number Diff line change
Expand Up @@ -5795,7 +5795,7 @@ qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
}

#ifdef HAVE_OPENMP
#pragma omp for
#pragma omp for schedule(guided)
#endif
for (int64_t ipoint=0 ; ipoint < point_num ; ++ipoint) {

Expand Down Expand Up @@ -5948,7 +5948,6 @@ IVDEP
#ifdef HAVE_OPENMP
#pragma omp simd
#endif
IVDEP
for (int il=0 ; il<3 ; ++il) {
ao_value_1[il] = poly_vgl_1[il] * s1 * f[il];
}
Expand All @@ -5957,7 +5956,6 @@ IVDEP
#ifdef HAVE_OPENMP
#pragma omp simd
#endif
IVDEP
for (int il=0 ; il<6 ; ++il) {
ao_value_1[il] = poly_vgl_1[il] * s1 * f[il];
}
Expand All @@ -5966,7 +5964,6 @@ IVDEP
#ifdef HAVE_OPENMP
#pragma omp simd
#endif
IVDEP
for (int il=0 ; il<n ; ++il) {
ao_value_1[il] = poly_vgl_1[il] * s1 * f[il];
}
Expand Down Expand Up @@ -6718,7 +6715,6 @@ qmckl_compute_ao_vgl_hpc_gaussian (
#ifdef HAVE_OPENMP
#pragma omp simd
#endif
IVDEP
for (int j=0 ; j<8 ; ++j) {
ce_mat[i][j] = 0.;
}
Expand All @@ -6730,7 +6726,6 @@ IVDEP
#ifdef HAVE_OPENMP
#pragma omp simd
#endif
IVDEP
for (int j=0 ; j<8 ; ++j) {
ce_mat[i][j] = ce_mat[i][j] + v[l] * exp_mat[k][j];
}
Expand Down Expand Up @@ -6819,7 +6814,6 @@ IVDEP
#ifdef HAVE_OPENMP
#pragma omp simd
#endif
IVDEP
for (int il=0 ; il<3 ; ++il) {
ao_vgl_1[il] = poly_vgl_1[il] * s1 * f[il];
ao_vgl_2[il] = (poly_vgl_2[il] * s1 + poly_vgl_1[il] * s2) * f[il];
Expand All @@ -6835,7 +6829,6 @@ IVDEP
#ifdef HAVE_OPENMP
#pragma omp simd
#endif
IVDEP
for (int il=0 ; il<6 ; ++il) {
ao_vgl_1[il] = poly_vgl_1[il] * s1 * f[il];
ao_vgl_2[il] = (poly_vgl_2[il] * s1 + poly_vgl_1[il] * s2) * f[il];
Expand All @@ -6851,7 +6844,6 @@ IVDEP
#ifdef HAVE_OPENMP
#pragma omp simd
#endif
IVDEP
for (int il=0 ; il<n ; ++il) {
ao_vgl_1[il] = poly_vgl_1[il] * s1 * f[il];
ao_vgl_2[il] = (poly_vgl_2[il] * s1 + poly_vgl_1[il] * s2) * f[il];
Expand Down
16 changes: 0 additions & 16 deletions org/qmckl_mo.org
View file
Original file line number Diff line number Diff line change
Expand Up @@ -1304,7 +1304,6 @@ qmckl_compute_mo_basis_mo_value_hpc_sp (const qmckl_context context,
#ifdef HAVE_OPENMP
#pragma omp simd
#endif
IVDEP
for (int64_t i=0 ; i<mo_num*ao_num ; ++i) {
coefficient_t_sp[i] = (float) coefficient_t[i];
}
Expand Down Expand Up @@ -1361,7 +1360,6 @@ qmckl_compute_mo_basis_mo_value_hpc_sp (const qmckl_context context,
#ifdef HAVE_OPENMP
#pragma omp simd
#endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) {
vgl_sp[i] = vgl_sp[i] +
ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41 +
Expand All @@ -1376,7 +1374,6 @@ qmckl_compute_mo_basis_mo_value_hpc_sp (const qmckl_context context,
#ifdef HAVE_OPENMP
#pragma omp simd
#endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) {
vgl_sp[i] = vgl_sp[i] + ck[i] * a1;
}
Expand All @@ -1385,7 +1382,6 @@ qmckl_compute_mo_basis_mo_value_hpc_sp (const qmckl_context context,
#ifdef HAVE_OPENMP
#pragma omp simd
#endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) {
vgl1[i] = (double) vgl_sp[i];
}
Expand Down Expand Up @@ -1485,7 +1481,6 @@ qmckl_compute_mo_basis_mo_value_hpc (const qmckl_context context,
#ifdef HAVE_OPENMP
#pragma omp simd
#endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) {
vgl1[i] = vgl1[i] +
ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41 +
Expand All @@ -1500,7 +1495,6 @@ qmckl_compute_mo_basis_mo_value_hpc (const qmckl_context context,
#ifdef HAVE_OPENMP
#pragma omp simd
#endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) {
vgl1[i] = vgl1[i] + ck[i] * a1;
}
Expand Down Expand Up @@ -2041,7 +2035,6 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
#ifdef HAVE_OPENMP
#pragma omp simd
#endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) {
vgl1[i] = vgl1[i] + ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41;
vgl2[i] = vgl2[i] + ck1[i] * a12 + ck2[i] * a22 + ck3[i] * a32 + ck4[i] * a42;
Expand All @@ -2062,7 +2055,6 @@ IVDEP
#ifdef HAVE_OPENMP
#pragma omp simd
#endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) {
vgl1[i] = vgl1[i] + ck[i] * a1;
vgl2[i] = vgl2[i] + ck[i] * a2;
Expand Down Expand Up @@ -2123,7 +2115,6 @@ qmckl_compute_mo_basis_mo_vgl_hpc_sp (const qmckl_context context,
#ifdef HAVE_OPENMP
#pragma omp simd
#endif
IVDEP
for (int64_t i=0 ; i<mo_num*ao_num ; ++i) {
coefficient_t_sp[i] = (float) coefficient_t[i];
}
Expand Down Expand Up @@ -2222,7 +2213,6 @@ qmckl_compute_mo_basis_mo_vgl_hpc_sp (const qmckl_context context,
#ifdef HAVE_OPENMP
#pragma omp simd
#endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) {
vgl_sp1[i] = vgl_sp1[i] + ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41;
vgl_sp2[i] = vgl_sp2[i] + ck1[i] * a12 + ck2[i] * a22 + ck3[i] * a32 + ck4[i] * a42;
Expand All @@ -2243,7 +2233,6 @@ qmckl_compute_mo_basis_mo_vgl_hpc_sp (const qmckl_context context,
#ifdef HAVE_OPENMP
#pragma omp simd
#endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) {
vgl_sp1[i] = vgl_sp1[i] + ck[i] * a1;
vgl_sp2[i] = vgl_sp2[i] + ck[i] * a2;
Expand All @@ -2255,7 +2244,6 @@ qmckl_compute_mo_basis_mo_vgl_hpc_sp (const qmckl_context context,
#ifdef HAVE_OPENMP
#pragma omp simd
#endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) {
vgl1[i] = (double) vgl_sp1[i];
vgl2[i] = (double) vgl_sp2[i];
Expand Down Expand Up @@ -2586,7 +2574,6 @@ qmckl_compute_mo_basis_mo_value_cusp_hpc (const qmckl_context context,
#ifdef HAVE_OPENMP
#pragma omp simd
#endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) {
vgl1[i] = vgl1[i] + ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41;
}
Expand All @@ -2599,7 +2586,6 @@ IVDEP
#ifdef HAVE_OPENMP
#pragma omp simd
#endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) {
vgl1[i] = vgl1[i] + ck[i] * a1;
}
Expand Down Expand Up @@ -3011,7 +2997,6 @@ qmckl_compute_mo_basis_mo_vgl_cusp_hpc (const qmckl_context context,
#ifdef HAVE_OPENMP
#pragma omp simd
#endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) {
vgl1[i] = vgl1[i] + ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41;
vgl2[i] = vgl2[i] + ck1[i] * a12 + ck2[i] * a22 + ck3[i] * a32 + ck4[i] * a42;
Expand All @@ -3032,7 +3017,6 @@ IVDEP
#ifdef HAVE_OPENMP
#pragma omp simd
#endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) {
vgl1[i] = vgl1[i] + ck[i] * a1;
vgl2[i] = vgl2[i] + ck[i] * a2;
Expand Down

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