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Improved Jastrow

This commit is contained in:
Anthony Scemama 2024-02-14 11:26:10 +01:00
parent be2a7199c2
commit 2f0ca9f674
1 changed files with 13 additions and 9 deletions
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22
org/qmckl_jastrow_champ.org
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@ -6177,19 +6177,22 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc (
const size_t e2 = elec_num*elec_num;
#ifdef HAVE_OPENMP
#pragma omp parallel for
#pragma omp parallel
#endif
{
double* restrict een_rescaled_e_ij = calloc(len_een_ij,sizeof(double));
for (size_t kk = 0; kk < elec_pairs ; ++kk) {
een_rescaled_e_ij[kk]= 1.0;
}
#ifdef HAVE_OPENMP
#pragma omp for
#endif
for (size_t nw = 0; nw < (size_t) walk_num; ++nw) {
memset(&een_rescaled_e[nw*(cord_num+1)*elec_num*elec_num],0,(cord_num+1)*elec_num*elec_num*sizeof(double));
double* restrict een_rescaled_e_ij = malloc(len_een_ij*sizeof(double));
memset(&(een_rescaled_e_ij[0]),0,len_een_ij*sizeof(double));
for (size_t kk = 0; kk < elec_pairs ; ++kk) {
een_rescaled_e_ij[kk]= 1.0;
}
size_t kk = 0;
for (size_t i = 0; i < (size_t) elec_num; ++i) {
double* restrict ee1 = &een_rescaled_e_ij[kk + elec_pairs];
@ -6257,8 +6260,9 @@ qmckl_exit_code qmckl_compute_een_rescaled_e_hpc (
}
}
free(een_rescaled_e_ij);
}
free(een_rescaled_e_ij);
} // OpenMP
return QMCKL_SUCCESS;
}