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Fixed qmckl_compute_single_ee_distance

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This commit is contained in:
Anthony Scemama 2024-12-11 15:49:00 +01:00
parent 6aa745ed38
commit 5042df1b11
1 changed files with 7 additions and 7 deletions
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14
org/qmckl_jastrow_champ_single.org
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@ -413,9 +413,9 @@ qmckl_set_single_point (qmckl_context context,
}
} else {
for (int64_t i=0 ; i<walk_num ; ++i) {
qmckl_mat(ctx->single_point.coord, i, 0) = coord[0];
qmckl_mat(ctx->single_point.coord, i, 1) = coord[1];
qmckl_mat(ctx->single_point.coord, i, 2) = coord[2];
qmckl_mat(ctx->single_point.coord, i, 0) = coord[i*walk_num + 0];
qmckl_mat(ctx->single_point.coord, i, 1) = coord[i*walk_num + 1];
qmckl_mat(ctx->single_point.coord, i, 2) = coord[i*walk_num + 2];
}
}
@ -574,7 +574,7 @@ qmckl_exit_code qmckl_provide_single_ee_distance(qmckl_context context)
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
| ~single_coord~ | ~double[1][3]~ | in | Single electron coordinates |
| ~single_coord~ | ~double[walk_num][3]~ | in | Single electron coordinates |
| ~single_ee_distance~ | ~double[walk_num][elec_num]~ | out | Electron-electron distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
@ -612,9 +612,9 @@ integer(qmckl_exit_code) function qmckl_compute_single_ee_distance(context, &
endif
do k=1,walk_num
info = qmckl_distance(context, 'T', 'T', 1_8, elec_num, &
single_coord(1,k), 1_8, &
coord(1,1,k), elec_num * walk_num * 1_8, &
info = qmckl_distance(context, 'N', 'T', 1_8, elec_num, &
single_coord(1,k), 3_8, &
coord(1,1,k), elec_num, &
single_ee_distance(1,k), 1_8)
if (info /= QMCKL_SUCCESS) then
exit