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Merge branch 'master' of github.com:TREX-CoE/qmckl

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This commit is contained in:
Anthony Scemama 2024-02-07 17:06:32 +01:00
commit 6ce1d2cbb9
2 changed files with 1 additions and 25 deletions
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10
org/qmckl_ao.org
View File

@ -5795,7 +5795,7 @@ qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
} }
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp for #pragma omp for schedule(guided)
#endif #endif
for (int64_t ipoint=0 ; ipoint < point_num ; ++ipoint) { for (int64_t ipoint=0 ; ipoint < point_num ; ++ipoint) {
@ -5955,7 +5955,6 @@ IVDEP
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp simd #pragma omp simd
#endif #endif
IVDEP
for (int il=0 ; il<3 ; ++il) { for (int il=0 ; il<3 ; ++il) {
ao_value_1[il] = poly_vgl_1[il] * s1 * f[il]; ao_value_1[il] = poly_vgl_1[il] * s1 * f[il];
} }
@ -5964,7 +5963,6 @@ IVDEP
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp simd #pragma omp simd
#endif #endif
IVDEP
for (int il=0 ; il<6 ; ++il) { for (int il=0 ; il<6 ; ++il) {
ao_value_1[il] = poly_vgl_1[il] * s1 * f[il]; ao_value_1[il] = poly_vgl_1[il] * s1 * f[il];
} }
@ -5973,7 +5971,6 @@ IVDEP
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp simd #pragma omp simd
#endif #endif
IVDEP
for (int il=0 ; il<n ; ++il) { for (int il=0 ; il<n ; ++il) {
ao_value_1[il] = poly_vgl_1[il] * s1 * f[il]; ao_value_1[il] = poly_vgl_1[il] * s1 * f[il];
} }
@ -6732,7 +6729,6 @@ qmckl_compute_ao_vgl_hpc_gaussian (
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp simd #pragma omp simd
#endif #endif
IVDEP
for (int j=0 ; j<8 ; ++j) { for (int j=0 ; j<8 ; ++j) {
ce_mat[i][j] = 0.; ce_mat[i][j] = 0.;
} }
@ -6744,7 +6740,6 @@ IVDEP
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp simd #pragma omp simd
#endif #endif
IVDEP
for (int j=0 ; j<8 ; ++j) { for (int j=0 ; j<8 ; ++j) {
ce_mat[i][j] = ce_mat[i][j] + v[l] * exp_mat[k][j]; ce_mat[i][j] = ce_mat[i][j] + v[l] * exp_mat[k][j];
} }
@ -6833,7 +6828,6 @@ IVDEP
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp simd #pragma omp simd
#endif #endif
IVDEP
for (int il=0 ; il<3 ; ++il) { for (int il=0 ; il<3 ; ++il) {
ao_vgl_1[il] = poly_vgl_1[il] * s1 * f[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]; ao_vgl_2[il] = (poly_vgl_2[il] * s1 + poly_vgl_1[il] * s2) * f[il];
@ -6849,7 +6843,6 @@ IVDEP
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp simd #pragma omp simd
#endif #endif
IVDEP
for (int il=0 ; il<6 ; ++il) { for (int il=0 ; il<6 ; ++il) {
ao_vgl_1[il] = poly_vgl_1[il] * s1 * f[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]; ao_vgl_2[il] = (poly_vgl_2[il] * s1 + poly_vgl_1[il] * s2) * f[il];
@ -6865,7 +6858,6 @@ IVDEP
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp simd #pragma omp simd
#endif #endif
IVDEP
for (int il=0 ; il<n ; ++il) { for (int il=0 ; il<n ; ++il) {
ao_vgl_1[il] = poly_vgl_1[il] * s1 * f[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]; ao_vgl_2[il] = (poly_vgl_2[il] * s1 + poly_vgl_1[il] * s2) * f[il];

16
org/qmckl_mo.org
View File

@ -1304,7 +1304,6 @@ qmckl_compute_mo_basis_mo_value_hpc_sp (const qmckl_context context,
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp simd #pragma omp simd
#endif #endif
IVDEP
for (int64_t i=0 ; i<mo_num*ao_num ; ++i) { for (int64_t i=0 ; i<mo_num*ao_num ; ++i) {
coefficient_t_sp[i] = (float) coefficient_t[i]; coefficient_t_sp[i] = (float) coefficient_t[i];
} }
@ -1361,7 +1360,6 @@ qmckl_compute_mo_basis_mo_value_hpc_sp (const qmckl_context context,
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp simd #pragma omp simd
#endif #endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) { for (int64_t i=0 ; i<mo_num ; ++i) {
vgl_sp[i] = vgl_sp[i] + vgl_sp[i] = vgl_sp[i] +
ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41 + ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41 +
@ -1376,7 +1374,6 @@ qmckl_compute_mo_basis_mo_value_hpc_sp (const qmckl_context context,
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp simd #pragma omp simd
#endif #endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) { for (int64_t i=0 ; i<mo_num ; ++i) {
vgl_sp[i] = vgl_sp[i] + ck[i] * a1; vgl_sp[i] = vgl_sp[i] + ck[i] * a1;
} }
@ -1385,7 +1382,6 @@ qmckl_compute_mo_basis_mo_value_hpc_sp (const qmckl_context context,
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp simd #pragma omp simd
#endif #endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) { for (int64_t i=0 ; i<mo_num ; ++i) {
vgl1[i] = (double) vgl_sp[i]; vgl1[i] = (double) vgl_sp[i];
} }
@ -1485,7 +1481,6 @@ qmckl_compute_mo_basis_mo_value_hpc (const qmckl_context context,
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp simd #pragma omp simd
#endif #endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) { for (int64_t i=0 ; i<mo_num ; ++i) {
vgl1[i] = vgl1[i] + vgl1[i] = vgl1[i] +
ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41 + ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41 +
@ -1500,7 +1495,6 @@ qmckl_compute_mo_basis_mo_value_hpc (const qmckl_context context,
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp simd #pragma omp simd
#endif #endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) { for (int64_t i=0 ; i<mo_num ; ++i) {
vgl1[i] = vgl1[i] + ck[i] * a1; vgl1[i] = vgl1[i] + ck[i] * a1;
} }
@ -2041,7 +2035,6 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp simd #pragma omp simd
#endif #endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) { 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; 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; vgl2[i] = vgl2[i] + ck1[i] * a12 + ck2[i] * a22 + ck3[i] * a32 + ck4[i] * a42;
@ -2062,7 +2055,6 @@ IVDEP
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp simd #pragma omp simd
#endif #endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) { for (int64_t i=0 ; i<mo_num ; ++i) {
vgl1[i] = vgl1[i] + ck[i] * a1; vgl1[i] = vgl1[i] + ck[i] * a1;
vgl2[i] = vgl2[i] + ck[i] * a2; vgl2[i] = vgl2[i] + ck[i] * a2;
@ -2123,7 +2115,6 @@ qmckl_compute_mo_basis_mo_vgl_hpc_sp (const qmckl_context context,
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp simd #pragma omp simd
#endif #endif
IVDEP
for (int64_t i=0 ; i<mo_num*ao_num ; ++i) { for (int64_t i=0 ; i<mo_num*ao_num ; ++i) {
coefficient_t_sp[i] = (float) coefficient_t[i]; coefficient_t_sp[i] = (float) coefficient_t[i];
} }
@ -2222,7 +2213,6 @@ qmckl_compute_mo_basis_mo_vgl_hpc_sp (const qmckl_context context,
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp simd #pragma omp simd
#endif #endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) { 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_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; vgl_sp2[i] = vgl_sp2[i] + ck1[i] * a12 + ck2[i] * a22 + ck3[i] * a32 + ck4[i] * a42;
@ -2243,7 +2233,6 @@ qmckl_compute_mo_basis_mo_vgl_hpc_sp (const qmckl_context context,
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp simd #pragma omp simd
#endif #endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) { for (int64_t i=0 ; i<mo_num ; ++i) {
vgl_sp1[i] = vgl_sp1[i] + ck[i] * a1; vgl_sp1[i] = vgl_sp1[i] + ck[i] * a1;
vgl_sp2[i] = vgl_sp2[i] + ck[i] * a2; vgl_sp2[i] = vgl_sp2[i] + ck[i] * a2;
@ -2255,7 +2244,6 @@ qmckl_compute_mo_basis_mo_vgl_hpc_sp (const qmckl_context context,
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp simd #pragma omp simd
#endif #endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) { for (int64_t i=0 ; i<mo_num ; ++i) {
vgl1[i] = (double) vgl_sp1[i]; vgl1[i] = (double) vgl_sp1[i];
vgl2[i] = (double) vgl_sp2[i]; vgl2[i] = (double) vgl_sp2[i];
@ -2586,7 +2574,6 @@ qmckl_compute_mo_basis_mo_value_cusp_hpc (const qmckl_context context,
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp simd #pragma omp simd
#endif #endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) { 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; vgl1[i] = vgl1[i] + ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41;
} }
@ -2599,7 +2586,6 @@ IVDEP
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp simd #pragma omp simd
#endif #endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) { for (int64_t i=0 ; i<mo_num ; ++i) {
vgl1[i] = vgl1[i] + ck[i] * a1; vgl1[i] = vgl1[i] + ck[i] * a1;
} }
@ -3011,7 +2997,6 @@ qmckl_compute_mo_basis_mo_vgl_cusp_hpc (const qmckl_context context,
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp simd #pragma omp simd
#endif #endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) { 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; 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; vgl2[i] = vgl2[i] + ck1[i] * a12 + ck2[i] * a22 + ck3[i] * a32 + ck4[i] * a42;
@ -3032,7 +3017,6 @@ IVDEP
#ifdef HAVE_OPENMP #ifdef HAVE_OPENMP
#pragma omp simd #pragma omp simd
#endif #endif
IVDEP
for (int64_t i=0 ; i<mo_num ; ++i) { for (int64_t i=0 ; i<mo_num ; ++i) {
vgl1[i] = vgl1[i] + ck[i] * a1; vgl1[i] = vgl1[i] + ck[i] * a1;
vgl2[i] = vgl2[i] + ck[i] * a2; vgl2[i] = vgl2[i] + ck[i] * a2;