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HPC version of AO->MO transformation

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Anthony Scemama 2022-03-28 17:37:50 +02:00
parent 9b1f648437
commit 1b0bfd40be
1 changed files with 66 additions and 2 deletions
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68
org/qmckl_mo.org
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@ -621,7 +621,6 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_mo_basis_mo_vgl_doc_f(context, &
ao_num, mo_num, point_num, &
@ -761,7 +760,72 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
const double* restrict ao_vgl,
double* restrict const mo_vgl )
{
return qmckl_compute_mo_basis_mo_vgl_doc (context, ao_num, mo_num, point_num, coef_normalized_t, ao_vgl, mo_vgl);
#ifdef HAVE_OPENMP
#pragma omp parallel for
#endif
for (int64_t ipoint=0 ; ipoint < point_num ; ++ipoint) {
double* restrict const vgl1 = &(mo_vgl[ipoint*5*mo_num]);
const double* restrict avgl1 = &(ao_vgl[ipoint*5*ao_num]);
double* restrict const vgl2 = vgl1 + mo_num;
double* restrict const vgl3 = vgl1 + (mo_num << 1);
double* restrict const vgl4 = vgl1 + (mo_num << 1) + mo_num;
double* restrict const vgl5 = vgl1 + (mo_num << 2);
const double* restrict avgl2 = avgl1 + ao_num;
const double* restrict avgl3 = avgl1 + (ao_num << 1);
const double* restrict avgl4 = avgl1 + (ao_num << 1) + ao_num;
const double* restrict avgl5 = avgl1 + (ao_num << 2);
for (int64_t i=0 ; i<mo_num ; ++i) {
vgl1[i] = 0.;
vgl2[i] = 0.;
vgl3[i] = 0.;
vgl4[i] = 0.;
vgl5[i] = 0.;
}
int64_t nidx=0;
int64_t idx[ao_num];
double av1[ao_num];
double av2[ao_num];
double av3[ao_num];
double av4[ao_num];
double av5[ao_num];
for (int64_t k=0 ; k<ao_num ; ++k) {
const double* restrict ck1 = coef_normalized_t + k*mo_num;
if (avgl1[k] != 0.) {
idx[nidx] = k;
av1[nidx] = avgl1[k];
av2[nidx] = avgl2[k];
av3[nidx] = avgl3[k];
av4[nidx] = avgl4[k];
av5[nidx] = avgl5[k];
++nidx;
}
}
for (int64_t n=0 ; n < nidx ; ++n) {
int64_t k = idx[n];
const double* restrict ck1 = coef_normalized_t + k*mo_num;
if (avgl1[n] != 0.) {
const double a1 = av1[n];
const double a2 = av2[n];
const double a3 = av3[n];
const double a4 = av4[n];
const double a5 = av5[n];
#ifdef HAVE_OPENMP
#pragma omp simd
#endif
for (int64_t i=0 ; i<mo_num ; ++i) {
vgl1[i] += ck1[i] * a1;
vgl2[i] += ck1[i] * a2;
vgl3[i] += ck1[i] * a3;
vgl4[i] += ck1[i] * a4;
vgl5[i] += ck1[i] * a5;
}
}
}
}
return QMCKL_SUCCESS;
}
#endif
#+end_src