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@ -3352,8 +3352,8 @@ integer(qmckl_exit_code) function qmckl_compute_jastrow_champ_delta_p_gl_doc( &
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do nw=1, walk_num
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do m=1, cord_num-1
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do j = 1, elec_num
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do k = 1, 4
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do k = 1, 4
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do j = 1, elec_num
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delta_e_gl(j,k) = een_rescaled_single_e_gl(k,j,m,nw) - een_rescaled_e_gl(num, k, j, m, nw)
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end do
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end do
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@ -3371,7 +3371,7 @@ integer(qmckl_exit_code) function qmckl_compute_jastrow_champ_delta_p_gl_doc( &
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cummu = 0.0d0
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do i = 1, elec_num
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delta_p_gl(i,a,k,l,m,nw) = -een_rescaled_e_gl(i,k,num,m,nw) * een_re_n&
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delta_p_gl(i,a,k,l,m,nw) = -een_rescaled_e_gl(i,k,num,m,nw) * een_re_n &
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- een_rescaled_single_e_gl(k,i,m,nw) * een_re_single_n
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cummu = cummu + delta_e_gl(i,k) * een_rescaled_n(i,a,l,nw)
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@ -3790,27 +3790,12 @@ integer(qmckl_exit_code) function qmckl_compute_jastrow_champ_factor_single_een_
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do a = 1, nucl_num
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cn = c_vector_full(a, n)
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if(cn == 0.d0) cycle
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!do i = 1, elec_num
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! delta_een_gl(i,kk,nw) = delta_een_gl(i,kk,nw) + ( &
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! delta_p_gl(i,a,kk,m ,k,nw) * een_rescaled_n(i,a,m+l,nw) + &
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! delta_p_gl(i,a,kk,m+l,k,nw) * een_rescaled_n(i,a,m ,nw) + &
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! delta_p(i,a,m ,k,nw) * een_rescaled_n_gl(i,kk,a,m+l,nw) + &
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! delta_p(i,a,m+l,k,nw) * een_rescaled_n_gl(i,kk,a,m ,nw) ) * cn
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!end do
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do i = 1, elec_num
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! Cache repeated accesses
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dpg1_m = delta_p_gl(i,a,kk,m ,k,nw)
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dpg1_ml = delta_p_gl(i,a,kk,m+l,k,nw)
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dp_m = delta_p(i,a,m ,k,nw)
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dp_ml = delta_p(i,a,m+l,k,nw)
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een_r_m = een_rescaled_n(i,a,m ,nw)
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een_r_ml = een_rescaled_n(i,a,m+l,nw)
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een_r_gl_m = een_rescaled_n_gl(i,kk,a,m ,nw)
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een_r_gl_ml = een_rescaled_n_gl(i,kk,a,m+l,nw)
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delta_een_gl(i,kk,nw) = delta_een_gl(i,kk,nw) + cn * &
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(dpg1_m * een_r_ml + dpg1_ml * een_r_m + dp_m * een_r_gl_ml + dp_ml * een_r_gl_m)
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delta_een_gl(i,kk,nw) = delta_een_gl(i,kk,nw) + ( &
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delta_p_gl(i,a,kk,m ,k,nw) * een_rescaled_n(i,a,m+l,nw) + &
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delta_p_gl(i,a,kk,m+l,k,nw) * een_rescaled_n(i,a,m ,nw) + &
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delta_p(i,a,m ,k,nw) * een_rescaled_n_gl(i,kk,a,m+l,nw) + &
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delta_p(i,a,m+l,k,nw) * een_rescaled_n_gl(i,kk,a,m ,nw) ) * cn
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end do
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delta_een_gl(num,kk,nw) = delta_een_gl(num,kk,nw) + ( &
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@ -3856,17 +3841,17 @@ qmckl_compute_jastrow_champ_factor_single_een_gl_hpc (const qmckl_context contex
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const int64_t nucl_num,
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const int64_t cord_num,
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const int64_t dim_c_vector,
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const double* c_vector_full,
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const int64_t* lkpm_combined_index,
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const double* tmp_c,
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const double* dtmp_c,
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const double* delta_p,
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const double* delta_p_gl,
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const double* een_rescaled_n,
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const double* een_rescaled_single_n,
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const double* een_rescaled_n_gl,
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const double* een_rescaled_single_n_gl,
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double* const delta_een_gl )
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const double* restrict c_vector_full,
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const int64_t* restrict lkpm_combined_index,
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const double* restrict tmp_c,
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const double* restrict dtmp_c,
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const double* restrict delta_p,
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const double* restrict delta_p_gl,
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const double* restrict een_rescaled_n,
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const double* restrict een_rescaled_single_n,
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const double* restrict een_rescaled_n_gl,
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const double* restrict een_rescaled_single_n_gl,
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double* restrict const delta_een_gl )
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{
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@ -3884,7 +3869,9 @@ qmckl_compute_jastrow_champ_factor_single_een_gl_hpc (const qmckl_context contex
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return QMCKL_SUCCESS;
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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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for (size_t i=0 ; i<4*elec_num ; ++i) {
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delta_een_gl[i+nw*4*elec_num] = 0.;
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@ -3905,21 +3892,24 @@ qmckl_compute_jastrow_champ_factor_single_een_gl_hpc (const qmckl_context contex
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const int64_t m = lkpm_combined_index[n+3*dim_c_vector];
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for (int64_t kk=0 ; kk<4 ; ++kk) {
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double* dgl = &delta_een_gl[elec_num*(kk+4*nw)];
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double* restrict dgl = &delta_een_gl[elec_num*(kk+4*nw)];
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for (int64_t a=0 ; a<nucl_num ; ++a) {
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const double cn = c_vector_full[a+n*nucl_num];
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if (cn == 0.) continue;
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const double* dpg1_m = &delta_p_gl[elec_num*(a+nucl_num*(kk+4*(m+(cord_num+1)*(k+cord_num*nw))))];
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const double* dpg1_ml = &delta_p_gl[elec_num*(a+nucl_num*(kk+4*(m+l+(cord_num+1)*(k+cord_num*nw))))];
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const double* dp_m = &delta_p[elec_num*(a+nucl_num*(m+(cord_num+1)*(k+cord_num*nw)))];
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const double* dp_ml = &delta_p[elec_num*(a+nucl_num*(m+l+(cord_num+1)*(k+cord_num*nw)))];
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const double* een_r_m = &een_rescaled_n[elec_num*(a+nucl_num*(m+(cord_num+1)*nw))];
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const double* een_r_ml = &een_rescaled_n[elec_num*(a+nucl_num*(m+l+(cord_num+1)*nw))];
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const double* een_r_gl_m = &een_rescaled_n_gl[elec_num*(kk+4*(a+nucl_num*(m+(cord_num+1)*nw)))];
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const double* een_r_gl_ml = &een_rescaled_n_gl[elec_num*(kk+4*(a+nucl_num*(m+l+(cord_num+1)*nw)))];
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const double* restrict dpg1_m = &delta_p_gl[elec_num*(a+nucl_num*(kk+4*(m+(cord_num+1)*(k+cord_num*nw))))];
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const double* restrict dpg1_ml = &delta_p_gl[elec_num*(a+nucl_num*(kk+4*(m+l+(cord_num+1)*(k+cord_num*nw))))];
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const double* restrict dp_m = &delta_p[elec_num*(a+nucl_num*(m+(cord_num+1)*(k+cord_num*nw)))];
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const double* restrict dp_ml = &delta_p[elec_num*(a+nucl_num*(m+l+(cord_num+1)*(k+cord_num*nw)))];
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const double* restrict een_r_m = &een_rescaled_n[elec_num*(a+nucl_num*(m+(cord_num+1)*nw))];
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const double* restrict een_r_ml = &een_rescaled_n[elec_num*(a+nucl_num*(m+l+(cord_num+1)*nw))];
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const double* restrict een_r_gl_m = &een_rescaled_n_gl[elec_num*(kk+4*(a+nucl_num*(m+(cord_num+1)*nw)))];
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const double* restrict een_r_gl_ml = &een_rescaled_n_gl[elec_num*(kk+4*(a+nucl_num*(m+l+(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<elec_num ; ++i) {
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dgl[i] += cn * (dpg1_m[i] * een_r_ml[i] + dpg1_ml[i] * een_r_m[i] +
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dp_m[i] * een_r_gl_ml[i] + dp_ml[i] * een_r_gl_m[i]);
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@ -3944,21 +3934,24 @@ qmckl_compute_jastrow_champ_factor_single_een_gl_hpc (const qmckl_context contex
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const double cn = 2. * c_vector_full[a+n*nucl_num];
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if (cn == 0.) continue;
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double* dgl4 = &delta_een_gl[elec_num*(3+4*nw)];
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double* restrict dgl4 = &delta_een_gl[elec_num*(3+4*nw)];
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const double* dpg1_m = &delta_p_gl[elec_num*(a+nucl_num*(0+4*(m+(cord_num+1)*(k+cord_num*nw))))];
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const double* dpg2_m = &delta_p_gl[elec_num*(a+nucl_num*(1+4*(m+(cord_num+1)*(k+cord_num*nw))))];
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const double* dpg3_m = &delta_p_gl[elec_num*(a+nucl_num*(2+4*(m+(cord_num+1)*(k+cord_num*nw))))];
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const double* dpg1_ml = &delta_p_gl[elec_num*(a+nucl_num*(0+4*(m+l+(cord_num+1)*(k+cord_num*nw))))];
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const double* dpg2_ml = &delta_p_gl[elec_num*(a+nucl_num*(1+4*(m+l+(cord_num+1)*(k+cord_num*nw))))];
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const double* dpg3_ml = &delta_p_gl[elec_num*(a+nucl_num*(2+4*(m+l+(cord_num+1)*(k+cord_num*nw))))];
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const double* een_r_gl1_m = &een_rescaled_n_gl[elec_num*(0+4*(a+nucl_num*(m+(cord_num+1)*nw)))];
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const double* een_r_gl2_m = &een_rescaled_n_gl[elec_num*(1+4*(a+nucl_num*(m+(cord_num+1)*nw)))];
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const double* een_r_gl3_m = &een_rescaled_n_gl[elec_num*(2+4*(a+nucl_num*(m+(cord_num+1)*nw)))];
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const double* een_r_gl1_ml = &een_rescaled_n_gl[elec_num*(0+4*(a+nucl_num*(m+l+(cord_num+1)*nw)))];
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const double* een_r_gl2_ml = &een_rescaled_n_gl[elec_num*(1+4*(a+nucl_num*(m+l+(cord_num+1)*nw)))];
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const double* een_r_gl3_ml = &een_rescaled_n_gl[elec_num*(2+4*(a+nucl_num*(m+l+(cord_num+1)*nw)))];
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const double* restrict dpg1_m = &delta_p_gl[elec_num*(a+nucl_num*(0+4*(m+(cord_num+1)*(k+cord_num*nw))))];
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const double* restrict dpg2_m = &delta_p_gl[elec_num*(a+nucl_num*(1+4*(m+(cord_num+1)*(k+cord_num*nw))))];
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const double* restrict dpg3_m = &delta_p_gl[elec_num*(a+nucl_num*(2+4*(m+(cord_num+1)*(k+cord_num*nw))))];
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const double* restrict dpg1_ml = &delta_p_gl[elec_num*(a+nucl_num*(0+4*(m+l+(cord_num+1)*(k+cord_num*nw))))];
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const double* restrict dpg2_ml = &delta_p_gl[elec_num*(a+nucl_num*(1+4*(m+l+(cord_num+1)*(k+cord_num*nw))))];
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const double* restrict dpg3_ml = &delta_p_gl[elec_num*(a+nucl_num*(2+4*(m+l+(cord_num+1)*(k+cord_num*nw))))];
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const double* restrict een_r_gl1_m = &een_rescaled_n_gl[elec_num*(0+4*(a+nucl_num*(m+(cord_num+1)*nw)))];
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const double* restrict een_r_gl2_m = &een_rescaled_n_gl[elec_num*(1+4*(a+nucl_num*(m+(cord_num+1)*nw)))];
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const double* restrict een_r_gl3_m = &een_rescaled_n_gl[elec_num*(2+4*(a+nucl_num*(m+(cord_num+1)*nw)))];
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const double* restrict een_r_gl1_ml = &een_rescaled_n_gl[elec_num*(0+4*(a+nucl_num*(m+l+(cord_num+1)*nw)))];
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const double* restrict een_r_gl2_ml = &een_rescaled_n_gl[elec_num*(1+4*(a+nucl_num*(m+l+(cord_num+1)*nw)))];
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const double* restrict een_r_gl3_ml = &een_rescaled_n_gl[elec_num*(2+4*(a+nucl_num*(m+l+(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<elec_num ; ++i) {
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dgl4[i] += (dpg1_m[i] * een_r_gl1_ml[i] + dpg1_ml[i] * een_r_gl1_m[i] +
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dpg2_m[i] * een_r_gl2_ml[i] + dpg2_ml[i] * een_r_gl2_m[i] +
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