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Improved Jastrow
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@ -6177,19 +6177,22 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc (
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const size_t e2 = elec_num*elec_num;
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#ifdef HAVE_OPENMP
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#pragma omp parallel for
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#pragma omp parallel
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#endif
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{
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double* restrict een_rescaled_e_ij = calloc(len_een_ij,sizeof(double));
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for (size_t kk = 0; kk < elec_pairs ; ++kk) {
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een_rescaled_e_ij[kk]= 1.0;
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}
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#ifdef HAVE_OPENMP
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#pragma omp for
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#endif
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for (size_t nw = 0; nw < (size_t) walk_num; ++nw) {
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memset(&een_rescaled_e[nw*(cord_num+1)*elec_num*elec_num],0,(cord_num+1)*elec_num*elec_num*sizeof(double));
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double* restrict een_rescaled_e_ij = malloc(len_een_ij*sizeof(double));
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memset(&(een_rescaled_e_ij[0]),0,len_een_ij*sizeof(double));
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for (size_t kk = 0; kk < elec_pairs ; ++kk) {
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een_rescaled_e_ij[kk]= 1.0;
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}
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size_t kk = 0;
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for (size_t i = 0; i < (size_t) elec_num; ++i) {
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double* restrict ee1 = &een_rescaled_e_ij[kk + elec_pairs];
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@ -6257,8 +6260,9 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc (
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}
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}
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free(een_rescaled_e_ij);
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}
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free(een_rescaled_e_ij);
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} // OpenMP
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return QMCKL_SUCCESS;
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}
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