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Memory alignment in qmckl_malloc
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@ -6536,7 +6536,7 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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/* --- */
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/* --- */
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switch (512) {
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switch (8) {
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case(5):
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case(5):
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for (int i=0 ; i<nucleus_shell_num[inucl] ; ++i) {
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for (int i=0 ; i<nucleus_shell_num[inucl] ; ++i) {
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@ -6556,7 +6556,7 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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for (int i=0 ; i<nucleus_shell_num[inucl] ; ++i) {
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for (int i=0 ; i<nucleus_shell_num[inucl] ; ++i) {
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#ifdef HAVE_OPENMP
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#ifdef HAVE_OPENMP
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#pragma omp simd simdlen(8)
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#pragma omp simd
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#endif
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#endif
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for (int j=0 ; j<8 ; ++j) {
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for (int j=0 ; j<8 ; ++j) {
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ce_mat[i][j] = 0.;
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ce_mat[i][j] = 0.;
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@ -6564,7 +6564,7 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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for (int k=0 ; k<nidx; ++k) {
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for (int k=0 ; k<nidx; ++k) {
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const double cm = coef_mat[inucl][i][k];
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const double cm = coef_mat[inucl][i][k];
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#ifdef HAVE_OPENMP
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#ifdef HAVE_OPENMP
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#pragma omp simd simdlen(8)
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#pragma omp simd
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#endif
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#endif
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for (int j=0 ; j<8 ; ++j) {
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for (int j=0 ; j<8 ; ++j) {
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ce_mat[i][j] += cm * exp_mat[k][j];
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ce_mat[i][j] += cm * exp_mat[k][j];
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@ -119,7 +119,11 @@ void* qmckl_malloc(qmckl_context context, const qmckl_memory_info_struct info) {
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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/* Allocate memory and zero it */
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/* Allocate memory and zero it */
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#ifdef HAVE_HPC
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void * pointer = aligned_alloc(64, ((info.size+64) >> 6) << 6 );
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#else
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void * pointer = malloc(info.size);
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void * pointer = malloc(info.size);
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#endif
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if (pointer == NULL) {
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if (pointer == NULL) {
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return NULL;
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return NULL;
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}
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}
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