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HPC implementation in Jastrow

This commit is contained in:
Anthony Scemama 2024-02-14 09:31:06 +01:00
parent 24e3f8dd11
commit 48b80f68f1
1 changed files with 100 additions and 4 deletions
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org/qmckl_jastrow_champ.org
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@ -4485,7 +4485,9 @@ qmckl_exit_code qmckl_compute_jastrow_champ_factor_en_hpc (
if (factor_en == NULL) return QMCKL_INVALID_ARG_11;
const double de = (double) elec_num;
#ifdef HAVE_OPENMP
#pragma omp parallel for
#endif
for (int64_t nw=0 ; nw<walk_num ; ++nw) {
factor_en[nw] = 0.;
const double* en_distance_rescaled_ = &(en_distance_rescaled[nw*elec_num*nucl_num]);
@ -4863,7 +4865,9 @@ qmckl_compute_jastrow_champ_factor_en_gl_hpc (const qmckl_context context,
kf[k] = (double) k;
}
#ifdef HAVE_OPENMP
#pragma omp parallel for
#endif
for (int64_t nw = 0; nw < walk_num; ++nw) {
memset(&(factor_en_gl[nw*4*elec_num]), 0, elec_num*4*sizeof(double));
@ -6579,7 +6583,6 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f( &
endif
! Prepare table of exponentiated distances raised to appropriate power
!$OMP PARALLEL DO
do nw = 1, walk_num
een_rescaled_e_gl(:,:,:,:,nw) = 0.d0
do j = 1, elec_num
@ -6625,7 +6628,6 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f( &
end do
end do
end do
!$OMP END PARALLEL DO
end function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f
#+end_src
@ -6650,7 +6652,7 @@ end function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f
#+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl &
integer(c_int32_t) function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_doc &
(context, &
walk_num, &
elec_num, &
@ -6687,9 +6689,103 @@ end function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f
een_rescaled_e, &
een_rescaled_e_gl)
end function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl
end function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_doc
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
qmckl_exit_code qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_hpc (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t cord_num,
const double rescale_factor_ee,
const double* coord_ee,
const double* ee_distance,
const double* een_rescaled_e,
double* const een_rescaled_e_gl )
{
if (context == QMCKL_NULL_CONTEXT) return QMCKL_INVALID_CONTEXT;
if (walk_num <= 0) return QMCKL_INVALID_ARG_2;
if (elec_num <= 0) return QMCKL_INVALID_ARG_3;
if (cord_num < 0) return QMCKL_INVALID_ARG_4;
double* restrict elec_dist_gl = (double*) calloc(elec_num * 4 * elec_num, sizeof(double));
assert (elec_dist_gl != NULL);
#pragma omp parallel for
for (int64_t nw = 0; nw < walk_num; ++nw) {
for (int64_t j = 0; j < elec_num; ++j) {
for (int64_t i = 0; i < j ; ++i) {
double rij_inv = 1.0 / ee_distance[i + j * elec_num + nw * elec_num * elec_num];
for (int64_t ii = 0; ii < 3; ++ii) {
elec_dist_gl[i + ii * elec_num + j * 4 * elec_num] =
(coord_ee[i + ii * elec_num + nw * elec_num * 3] - coord_ee[j + ii * elec_num + nw * elec_num * 3]) * rij_inv;
}
elec_dist_gl[i + 3 * elec_num + j * 4 * elec_num] = 2.0 * rij_inv;
}
for (int64_t i = j+1; i < elec_num; ++i) {
double rij_inv = 1.0 / ee_distance[i + j * elec_num + nw * elec_num * elec_num];
for (int64_t ii = 0; ii < 3; ++ii) {
elec_dist_gl[i + ii * elec_num + j * 4 * elec_num] =
(coord_ee[i + ii * elec_num + nw * elec_num * 3] - coord_ee[j + ii * elec_num + nw * elec_num * 3]) * rij_inv;
}
elec_dist_gl[i + 3 * elec_num + j * 4 * elec_num] = 2.0 * rij_inv;
}
}
for (int64_t l = 1; l <= cord_num; ++l) {
double kappa_l = - (double)l * rescale_factor_ee;
for (int64_t j = 0; j < elec_num; ++j) {
double* restrict eegl = &een_rescaled_e_gl[ elec_num * 4 * (j + elec_num * (l + (cord_num + 1) * nw))];
const double* restrict ee = &een_rescaled_e [ elec_num * (j + elec_num * (l + (cord_num + 1) * nw))];
for (int64_t k = 0; k < 4; ++k) {
for (int64_t i = 0; i < elec_num; ++i) {
eegl[i + elec_num * k] = kappa_l * elec_dist_gl[i + k * elec_num + j * 4 * elec_num];
}
}
for (int64_t i = 0; i < elec_num; ++i) {
eegl[i + elec_num*3] = eegl[i + elec_num*3] +
eegl[i] * eegl[i] +
eegl[i + elec_num*1] * eegl[i + elec_num*1] +
eegl[i + elec_num*2] * eegl[i + elec_num*2];
}
for (int64_t i = 0; i < elec_num; ++i) {
eegl[i ] *= ee[i];
eegl[i + elec_num * 1] *= ee[i];
eegl[i + elec_num * 2] *= ee[i];
eegl[i + elec_num * 3] *= ee[i];
}
}
}
}
free(elec_dist_gl);
return QMCKL_SUCCESS;
}
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
qmckl_exit_code qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t cord_num,
const double rescale_factor_ee,
const double* coord_ee,
const double* ee_distance,
const double* een_rescaled_e,
double* const een_rescaled_e_gl )
{
#ifdef HAVE_HPC
return qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_hpc
#else
return qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_doc
#endif
(context, walk_num, elec_num, cord_num, rescale_factor_ee,
coord_ee, ee_distance, een_rescaled_e, een_rescaled_e_gl );
}
#+end_src
**** Test
#+name: een_e_gl
#+begin_src python :results output :exports none :noweb yes