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merged gpu with compute_factor_ee_deriv_e

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Gianfranco Abrusci 2022-04-07 15:51:50 +02:00
commit 61495786db
2 changed files with 732 additions and 638 deletions
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org/qmckl_jastrow.org
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org/qmckl_mo.org
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@ -791,7 +791,6 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
double av4[ao_num]; double av4[ao_num];
double av5[ao_num]; double av5[ao_num];
for (int64_t k=0 ; k<ao_num ; ++k) { for (int64_t k=0 ; k<ao_num ; ++k) {
const double* restrict ck1 = coef_normalized_t + k*mo_num;
if (avgl1[k] != 0.) { if (avgl1[k] != 0.) {
idx[nidx] = k; idx[nidx] = k;
av1[nidx] = avgl1[k]; av1[nidx] = avgl1[k];
@ -805,7 +804,6 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
int64_t n; int64_t n;
for (n=0 ; n < nidx-4 ; n+=4) { for (n=0 ; n < nidx-4 ; n+=4) {
int64_t k = idx[n];
const double* restrict ck1 = coef_normalized_t + idx[n ]*mo_num; const double* restrict ck1 = coef_normalized_t + idx[n ]*mo_num;
const double* restrict ck2 = coef_normalized_t + idx[n+1]*mo_num; const double* restrict ck2 = coef_normalized_t + idx[n+1]*mo_num;
const double* restrict ck3 = coef_normalized_t + idx[n+2]*mo_num; const double* restrict ck3 = coef_normalized_t + idx[n+2]*mo_num;