TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-11-19 20:42:50 +01:00
Code Issues Projects Releases Wiki Activity

More flexibility in setting Jastrow

Browse Source
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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

12
org/qmckl_jastrow_champ.org
View File

@ -59,6 +59,8 @@
The terms $J_{\text{ee}}^\infty$ and $J_{\text{eN}}^\infty$ are shifts to ensure that 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. $J_{\text{ee}}$ and $J_{\text{eN}}$ have an asymptotic value of zero.
The eN and eeN parameters are the same of all identical nuclei.
* Headers :noexport: * Headers :noexport:
#+begin_src elisp :noexport :results none #+begin_src elisp :noexport :results none
(org-babel-lob-ingest "../tools/lib.org") (org-babel-lob-ingest "../tools/lib.org")
@ -435,10 +437,13 @@ qmckl_exit_code qmckl_init_jastrow_champ(qmckl_context context) {
/* Default values */ /* Default values */
ctx->jastrow_champ.aord_num = -1; ctx->jastrow_champ.aord_num = -1;
ctx->jastrow_champ.bord_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.dim_c_vector = -1;
ctx->jastrow_champ.cord_num = -1;
ctx->jastrow_champ.type_nucl_num = -1;
return QMCKL_SUCCESS; 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.aord_num = aord_num;
ctx->jastrow_champ.uninitialized |= (1 << 5);
<<post2>> <<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.bord_num = bord_num;
ctx->jastrow_champ.uninitialized |= (1 << 6);
<<post2>> <<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.cord_num = cord_num;
ctx->jastrow_champ.dim_c_vector = dim_c_vector; ctx->jastrow_champ.dim_c_vector = dim_c_vector;
ctx->jastrow_champ.uninitialized |= (1 << 7);
<<post2>> <<post2>>
} }