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More flexibility in setting Jastrow

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This commit is contained in:
Anthony Scemama 2023-05-19 16:35:05 +02:00
parent 252baa4721
commit 95b579dfc8
1 changed files with 10 additions and 2 deletions
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org/qmckl_jastrow_champ.org
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@ -59,6 +59,8 @@
The terms $J_{\text{ee}}^\infty$ and $J_{\text{eN}}^\infty$ are shifts to ensure that
$J_{\text{ee}}$ and $J_{\text{eN}}$ have an asymptotic value of zero.
The eN and eeN parameters are the same of all identical nuclei.
* Headers :noexport:
#+begin_src elisp :noexport :results none
(org-babel-lob-ingest "../tools/lib.org")
@ -435,10 +437,13 @@ qmckl_exit_code qmckl_init_jastrow_champ(qmckl_context context) {
/* Default values */
ctx->jastrow_champ.aord_num = -1;
ctx->jastrow_champ.bord_num = -1;
ctx->jastrow_champ.cord_num = -1;
ctx->jastrow_champ.type_nucl_num = -1;
ctx->jastrow_champ.dim_c_vector = -1;
ctx->jastrow_champ.cord_num = -1;
ctx->jastrow_champ.type_nucl_num = -1;
return QMCKL_SUCCESS;
}
@ -507,6 +512,7 @@ qmckl_set_jastrow_champ_aord_num(qmckl_context context, const int64_t aord_num)
}
ctx->jastrow_champ.aord_num = aord_num;
ctx->jastrow_champ.uninitialized |= (1 << 5);
<<post2>>
}
@ -527,6 +533,7 @@ qmckl_set_jastrow_champ_bord_num(qmckl_context context, const int64_t bord_num)
}
ctx->jastrow_champ.bord_num = bord_num;
ctx->jastrow_champ.uninitialized |= (1 << 6);
<<post2>>
}
@ -552,6 +559,7 @@ qmckl_set_jastrow_champ_cord_num(qmckl_context context, const int64_t cord_num)
ctx->jastrow_champ.cord_num = cord_num;
ctx->jastrow_champ.dim_c_vector = dim_c_vector;
ctx->jastrow_champ.uninitialized |= (1 << 7);
<<post2>>
}