TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-23 12:57:20 +01:00
Code Issues Projects Releases Wiki Activity

Added checking providers for electron and nucleus distance. #22

Browse Source
This commit is contained in:
vijay gopal chilkuri 2021-06-24 17:32:42 +05:30
parent de65455eee
commit 01516c84c5
1 changed files with 27 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

28
org/qmckl_jastrow.org
View File

@ -194,7 +194,7 @@ qmckl_exit_code qmckl_init_jastrow(qmckl_context context) {
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL); assert (ctx != NULL);
ctx->jastrow.uninitialized = (1 << 5) - 1; ctx->jastrow.uninitialized = (1 << 6) - 1;
/* Default values */ /* Default values */
@ -394,6 +394,7 @@ qmckl_exit_code qmckl_set_jastrow_type_nuc_num (qmckl_context context, const i
qmckl_exit_code qmckl_set_jastrow_aord_vector (qmckl_context context, const double * aord_vector); qmckl_exit_code qmckl_set_jastrow_aord_vector (qmckl_context context, const double * aord_vector);
qmckl_exit_code qmckl_set_jastrow_bord_vector (qmckl_context context, const double * bord_vector); qmckl_exit_code qmckl_set_jastrow_bord_vector (qmckl_context context, const double * bord_vector);
qmckl_exit_code qmckl_set_jastrow_cord_vector (qmckl_context context, const double * cord_vector); qmckl_exit_code qmckl_set_jastrow_cord_vector (qmckl_context context, const double * cord_vector);
qmckl_exit_code qmckl_set_jastrow_dependencies (qmckl_context context);
#+end_src #+end_src
#+NAME:pre2 #+NAME:pre2
@ -607,6 +608,31 @@ qmckl_exit_code qmckl_set_jastrow_cord_vector(qmckl_context context, double cons
<<post2>> <<post2>>
} }
qmckl_exit_code qmckl_set_jastrow_dependencies(qmckl_context context) {
<<pre2>>
/* Check for electron data */
if (!(ctx->electron.provided)) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_provide_ee_distance",
NULL);
}
/* Check for nucleus data */
if (!(ctx->nucleus.provided)) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_provide_en_distance",
NULL);
}
int32_t mask = 1 << 6;
<<post2>>
}
#+end_src #+end_src
When the required information is completely entered, other data structures are When the required information is completely entered, other data structures are