TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2025-01-05 11:00:36 +01:00
Code Issues Projects Releases Wiki Activity

Work on Jastrow

Browse Source
This commit is contained in:
Anthony Scemama 2022-01-31 16:47:28 +01:00
parent 0c9a50a681
commit 3488455110
2 changed files with 150 additions and 180 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

39
org/qmckl_jastrow.org
View File

@ -350,7 +350,7 @@ 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 << 6) - 1; ctx->jastrow.uninitialized = (1 << 5) - 1;
/* Default values */ /* Default values */
@ -634,7 +634,6 @@ qmckl_exit_code qmckl_set_jastrow_type_nucl_vector (qmckl_context context, con
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
@ -651,8 +650,8 @@ qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
ctx->jastrow.uninitialized &= ~mask; ctx->jastrow.uninitialized &= ~mask;
ctx->jastrow.provided = (ctx->jastrow.uninitialized == 0); ctx->jastrow.provided = (ctx->jastrow.uninitialized == 0);
if (ctx->jastrow.provided) { if (ctx->jastrow.provided) {
//qmckl_exit_code rc_ = qmckl_set_jastrow_dependencies(context); qmckl_exit_code rc_ = qmckl_finalize_jastrow(context);
//if (rc_ != QMCKL_SUCCESS) return rc_; if (rc_ != QMCKL_SUCCESS) return rc_;
} }
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
@ -919,30 +918,6 @@ 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
@ -989,13 +964,9 @@ qmckl_exit_code qmckl_finalize_jastrow(qmckl_context context) {
NULL); NULL);
} }
qmckl_exit_code rc = QMCKL_FAILURE; qmckl_exit_code rc = QMCKL_SUCCESS;
return rc; return rc;
/* ----------------------------------- */
/* Start calculation of data */
/* ----------------------------------- */
} }
#+end_src #+end_src
@ -1427,8 +1398,6 @@ rc = qmckl_set_jastrow_bord_vector(context, bord_vector);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_jastrow_cord_vector(context, cord_vector); rc = qmckl_set_jastrow_cord_vector(context, cord_vector);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_jastrow_dependencies(context);
assert(rc == QMCKL_SUCCESS);
/* Check if Jastrow is properly initialized */ /* Check if Jastrow is properly initialized */
assert(qmckl_jastrow_provided(context)); assert(qmckl_jastrow_provided(context));

1
share/qmckl/test_data/chbrclf/metadata.txt
View File

@ -9,3 +9,4 @@ len_metadata_description 0
metadata_description metadata_description
metadata_code metadata_code
metadata_author metadata_author
metadata_unsafe_isSet 0