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Fixed gradient of Jastrow in HPC version
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@ -6610,7 +6610,6 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f( &
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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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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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@ -6632,6 +6631,7 @@ 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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! prepare the actual een table
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! prepare the actual een table
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een_rescaled_e_gl(:,:,:,0,nw) = 0.d0
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do l = 1, cord_num
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do l = 1, cord_num
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kappa_l = - dble(l) * rescale_factor_ee
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kappa_l = - dble(l) * rescale_factor_ee
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do j = 1, elec_num
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do j = 1, elec_num
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@ -6804,6 +6804,16 @@ qmckl_exit_code qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_hpc (
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}
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}
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}
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}
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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 * (cord_num + 1) * nw)];
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#ifdef HAVE_OPENMP
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#pragma omp simd
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#endif
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for (int64_t i = 0; i < 4*elec_num; ++i) {
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eegl[i] = 0.0;
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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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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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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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for (int64_t j = 0; j < elec_num; ++j) {
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