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OpenMP in Fortran function
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@ -6579,8 +6579,9 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f( &
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endif
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endif
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! Prepare table of exponentiated distances raised to appropriate power
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! Prepare table of exponentiated distances raised to appropriate power
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een_rescaled_e_gl = 0.0d0
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!$OMP PARALLEL DO
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do nw = 1, walk_num
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do nw = 1, walk_num
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een_rescaled_e_gl(:,:,:,:,nw) = 0.d0
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do j = 1, elec_num
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do j = 1, elec_num
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do i = 1, j-1
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do i = 1, j-1
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rij_inv = 1.0d0 / ee_distance(i, j, nw)
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rij_inv = 1.0d0 / ee_distance(i, j, nw)
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@ -6624,6 +6625,7 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f( &
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end do
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end do
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end do
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end do
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end do
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end do
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!$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 function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f
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#+end_src
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#+end_src
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@ -10177,7 +10179,7 @@ qmckl_compute_jastrow_champ_factor_een_gl_hpc(const qmckl_context context,
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const size_t elec_num3 = elec_num * 3;
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const size_t elec_num3 = elec_num * 3;
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#ifdef HAVE_OPENMP
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#ifdef HAVE_OPENMP
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#pragma omp parallel for
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#pragma omp parallel for schedule(guided)
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#endif
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#endif
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for (size_t nw = 0; nw < (size_t) walk_num; ++nw) {
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for (size_t nw = 0; nw < (size_t) walk_num; ++nw) {
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memset(&factor_een_gl[elec_num*4*nw], 0, elec_num*4*sizeof(double));
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memset(&factor_een_gl[elec_num*4*nw], 0, elec_num*4*sizeof(double));
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@ -10241,44 +10243,54 @@ qmckl_compute_jastrow_champ_factor_een_gl_hpc(const qmckl_context context,
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#pragma omp simd
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#pragma omp simd
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#endif
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#endif
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for (size_t j = 0; j < (size_t) elec_num; ++j) {
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for (size_t j = 0; j < (size_t) elec_num; ++j) {
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factor_een_gl_0nw[j] = factor_een_gl_0nw[j] + cn *
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const double v1 =
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(tmp_c_amkn[j] * een_rescaled_n_gl_0amlnw[j] +
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tmp_c_amkn[j] * een_rescaled_n_gl_0amlnw[j] +
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dtmp_c_0amknw[j] * een_rescaled_n_amlnw[j] +
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dtmp_c_0amknw[j] * een_rescaled_n_amlnw[j] +
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dtmp_c_0amlknw[j] * een_rescaled_n_amnw[j] +
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dtmp_c_0amlknw[j] * een_rescaled_n_amnw[j] +
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tmp_c_amlkn[j] * een_rescaled_n_gl_0amnw[j];
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tmp_c_amlkn[j] * een_rescaled_n_gl_0amnw[j]);
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const double v2 =
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tmp_c_amkn[j] * een_rescaled_n_gl_1amlnw[j] +
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dtmp_c_1amknw[j] * een_rescaled_n_amlnw[j] +
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dtmp_c_1amlknw[j] * een_rescaled_n_amnw[j] +
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tmp_c_amlkn[j] * een_rescaled_n_gl_1amnw[j];
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const double v3 =
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tmp_c_amkn[j] * een_rescaled_n_gl_2amlnw[j] +
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dtmp_c_2amknw[j] * een_rescaled_n_amlnw[j] +
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dtmp_c_2amlknw[j] * een_rescaled_n_amnw[j] +
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tmp_c_amlkn[j] * een_rescaled_n_gl_2amnw[j];
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tmp3[j] =
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tmp3[j] =
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dtmp_c_0amknw[j] * een_rescaled_n_gl_0amlnw[j] +
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dtmp_c_0amknw[j] * een_rescaled_n_gl_0amlnw[j] +
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dtmp_c_0amlknw[j] * een_rescaled_n_gl_0amnw[j] +
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dtmp_c_0amlknw[j] * een_rescaled_n_gl_0amnw[j];
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}
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#ifdef HAVE_OPENMP
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#pragma omp simd
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#endif
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for (size_t j = 0; j < (size_t) elec_num; ++j) {
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factor_een_gl_1nw[j] = factor_een_gl_1nw[j] + cn *
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(tmp_c_amkn[j] * een_rescaled_n_gl_1amlnw[j] +
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dtmp_c_1amknw[j] * een_rescaled_n_amlnw[j] +
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dtmp_c_1amlknw[j] * een_rescaled_n_amnw[j] +
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tmp_c_amlkn[j] * een_rescaled_n_gl_1amnw[j]);
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tmp3[j] = tmp3[j] +
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dtmp_c_1amknw[j] * een_rescaled_n_gl_1amlnw[j] +
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dtmp_c_1amknw[j] * een_rescaled_n_gl_1amlnw[j] +
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dtmp_c_1amlknw[j] * een_rescaled_n_gl_1amnw[j] +
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dtmp_c_1amlknw[j] * een_rescaled_n_gl_1amnw[j];
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}
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#ifdef HAVE_OPENMP
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#pragma omp simd
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#endif
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for (size_t j = 0; j < (size_t) elec_num; ++j) {
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factor_een_gl_2nw[j] = factor_een_gl_2nw[j] + cn *
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(tmp_c_amkn[j] * een_rescaled_n_gl_2amlnw[j] +
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dtmp_c_2amknw[j] * een_rescaled_n_amlnw[j] +
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dtmp_c_2amlknw[j] * een_rescaled_n_amnw[j] +
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tmp_c_amlkn[j] * een_rescaled_n_gl_2amnw[j]);
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tmp3[j] = tmp3[j] +
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dtmp_c_2amknw[j] * een_rescaled_n_gl_2amlnw[j] +
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dtmp_c_2amknw[j] * een_rescaled_n_gl_2amlnw[j] +
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dtmp_c_2amlknw[j] * een_rescaled_n_gl_2amnw[j];
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dtmp_c_2amlknw[j] * een_rescaled_n_gl_2amnw[j];
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}
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const double v4 =
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#ifdef HAVE_OPENMP
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tmp_c_amkn[j] * een_rescaled_n_gl_3amlnw[j] +
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#pragma omp simd
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#endif
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for (size_t j = 0; j < (size_t) elec_num; ++j) {
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factor_een_gl_3nw[j] = factor_een_gl_3nw[j] + cn *
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(tmp_c_amkn[j] * een_rescaled_n_gl_3amlnw[j] +
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dtmp_c_3amknw[j] * een_rescaled_n_amlnw[j] +
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dtmp_c_3amknw[j] * een_rescaled_n_amlnw[j] +
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dtmp_c_3amlknw[j] * een_rescaled_n_amnw[j] +
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dtmp_c_3amlknw[j] * een_rescaled_n_amnw[j] +
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tmp_c_amlkn[j] * een_rescaled_n_gl_3amnw[j] +
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tmp_c_amlkn[j] * een_rescaled_n_gl_3amnw[j] +
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tmp3[j]*2.0;
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tmp3[j]*2.0);
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factor_een_gl_0nw[j] = factor_een_gl_0nw[j] + cn * v1;
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factor_een_gl_1nw[j] = factor_een_gl_1nw[j] + cn * v2;
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factor_een_gl_2nw[j] = factor_een_gl_2nw[j] + cn * v3;
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factor_een_gl_3nw[j] = factor_een_gl_3nw[j] + cn * v4;
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}
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}
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}
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}
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