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