TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-06-30 00:44:52 +02:00
Code Issues Projects Releases Wiki Activity

Added public get and set functions. #22

Browse Source
This commit is contained in:
vijay gopal chilkuri 2021-06-25 07:48:08 +05:30
parent 01516c84c5
commit 97ad53fd76
1 changed files with 95 additions and 30 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

125
org/qmckl_jastrow.org
View File

@ -168,7 +168,7 @@ typedef struct qmckl_jastrow_struct{
double * tmp_c;
double * dtmp_c;
bool provided;
char type;
char * type;
} qmckl_jastrow_struct;
#+end_src
@ -180,7 +180,7 @@ typedef struct qmckl_jastrow_struct{
Some values are initialized by default, and are not concerned by
this mechanism.
#+begin_src c :comments org :tangle (eval h_private_func)
#+begin_src c :comments org :tangle (eval h_func)
qmckl_exit_code qmckl_init_jastrow(qmckl_context context);
#+end_src
@ -203,17 +203,16 @@ qmckl_exit_code qmckl_init_jastrow(qmckl_context context) {
#+end_src
** Access functions
#+begin_src c :comments org :tangle (eval h_private_func) :exports none
int64_t qmckl_get_jastrow_aord_num (qmckl_context context);
int64_t qmckl_get_jastrow_bord_num (qmckl_context context);
int64_t qmckl_get_jastrow_cord_num (qmckl_context context);
int64_t qmckl_get_jastrow_type_nuc_num (qmckl_context context);
double* qmckl_get_jastrow_aord_vector (qmckl_context context);
double* qmckl_get_jastrow_bord_vector (qmckl_context context);
double* qmckl_get_jastrow_cord_vector (qmckl_context context);
#+begin_src c :comments org :tangle (eval h_func) :exports none
qmckl_exit_code qmckl_get_jastrow_aord_num (qmckl_context context, int64_t* const aord_num);
qmckl_exit_code qmckl_get_jastrow_bord_num (qmckl_context context, int64_t* const bord_num);
qmckl_exit_code qmckl_get_jastrow_cord_num (qmckl_context context, int64_t* const bord_num);
qmckl_exit_code qmckl_get_jastrow_type_nuc_num (qmckl_context context, int64_t* const type_nuc_num);
qmckl_exit_code qmckl_get_jastrow_aord_vector (qmckl_context context, double * const aord_vector);
qmckl_exit_code qmckl_get_jastrow_bord_vector (qmckl_context context, double * const bord_vector);
qmckl_exit_code qmckl_get_jastrow_cord_vector (qmckl_context context, double * const cord_vector);
#+end_src
Along with these core functions, calculation of the jastrow factor
@ -249,12 +248,19 @@ if ( (ctx->jastrow.uninitialized & mask) != 0) {
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
int64_t qmckl_get_jastrow_aord_num (const qmckl_context context) {
qmckl_exit_code qmckl_get_jastrow_aord_num (const qmckl_context context, int64_t* const aord_num) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return (char) 0;
}
if (aord_num == NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_get_jastrow_aord_num",
"aord_num is a null pointer");
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
@ -265,34 +271,50 @@ int64_t qmckl_get_jastrow_aord_num (const qmckl_context context) {
}
assert (ctx->jastrow.aord_num > 0);
return ctx->jastrow.aord_num;
*aord_num = ctx->jastrow.aord_num;
return QMCKL_SUCCESS;
}
int64_t qmckl_get_jastrow_bord_num (const qmckl_context context) {
qmckl_exit_code qmckl_get_jastrow_bord_num (const qmckl_context context, int64_t* const bord_num) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return (char) 0;
}
if (bord_num == NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_get_jastrow_bord_num",
"aord_num is a null pointer");
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
int32_t mask = 1 << 1;
int32_t mask = 1 << 0;
if ( (ctx->jastrow.uninitialized & mask) != 0) {
return (char) 0;
}
assert (ctx->jastrow.bord_num > 0);
return ctx->jastrow.bord_num;
*bord_num = ctx->jastrow.bord_num;
return QMCKL_SUCCESS;
}
int64_t qmckl_get_jastrow_cord_num (const qmckl_context context) {
qmckl_exit_code qmckl_get_jastrow_cord_num (const qmckl_context context, int64_t* const cord_num) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return (char) 0;
}
if (cord_num == NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_get_jastrow_cord_num",
"aord_num is a null pointer");
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
@ -303,15 +325,23 @@ int64_t qmckl_get_jastrow_cord_num (const qmckl_context context) {
}
assert (ctx->jastrow.cord_num > 0);
return ctx->jastrow.cord_num;
*cord_num = ctx->jastrow.cord_num;
return QMCKL_SUCCESS;
}
int64_t qmckl_get_type_nuc_num (const qmckl_context context) {
qmckl_exit_code qmckl_get_type_nuc_num (const qmckl_context context, int64_t* const type_nuc_num) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return (char) 0;
}
if (type_nuc_num == NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_get_jastrow_type_nuc_num",
"type_nuc_num is a null pointer");
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
@ -322,15 +352,23 @@ int64_t qmckl_get_type_nuc_num (const qmckl_context context) {
}
assert (ctx->jastrow.type_nuc_num > 0);
return ctx->jastrow.type_nuc_num;
*type_nuc_num = ctx->jastrow.type_nuc_num;
return QMCKL_SUCCESS;
}
double* qmckl_get_aord_vector (const qmckl_context context) {
qmckl_exit_code qmckl_get_aord_vector (const qmckl_context context, double * const aord_vector) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return (char) 0;
}
if (aord_vector == NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_get_jastrow_aord_vector",
"aord_vector is a null pointer");
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
@ -341,15 +379,23 @@ double* qmckl_get_aord_vector (const qmckl_context context) {
}
assert (ctx->jastrow.aord_vector != NULL);
return ctx->jastrow.aord_vector;
memcpy(aord_vector, ctx->jastrow.aord_vector, ctx->jastrow.aord_num*sizeof(double));
return QMCKL_SUCCESS;
}
double* qmckl_get_bord_vector (const qmckl_context context) {
qmckl_exit_code qmckl_get_bord_vector (const qmckl_context context, double * const bord_vector) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return (char) 0;
}
if (bord_vector == NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_get_jastrow_bord_vector",
"bord_vector is a null pointer");
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
@ -360,15 +406,23 @@ double* qmckl_get_bord_vector (const qmckl_context context) {
}
assert (ctx->jastrow.bord_vector != NULL);
return ctx->jastrow.bord_vector;
memcpy(bord_vector, ctx->jastrow.bord_vector, ctx->jastrow.bord_num*sizeof(double));
return QMCKL_SUCCESS;
}
double* qmckl_get_cord_vector (const qmckl_context context) {
qmckl_exit_code qmckl_get_cord_vector (const qmckl_context context, double * const cord_vector) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return (char) 0;
}
if (cord_vector == NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_get_jastrow_cord_vector",
"cord_vector is a null pointer");
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
@ -379,8 +433,10 @@ double* qmckl_get_cord_vector (const qmckl_context context) {
}
assert (ctx->jastrow.cord_vector != NULL);
return ctx->jastrow.cord_vector;
memcpy(cord_vector, ctx->jastrow.cord_vector, ctx->jastrow.cord_num*sizeof(double));
return QMCKL_SUCCESS;
}
#+end_src
** Initialization functions
@ -473,7 +529,10 @@ qmckl_exit_code qmckl_set_jastrow_aord_vector(qmckl_context context, double cons
int32_t mask = 1 << 3;
const int64_t aord_num = qmckl_get_jastrow_aord_num(context);
int64_t aord_num;
int rc = qmckl_get_jastrow_aord_num(context, &aord_num);
if (rc != QMCKL_SUCCESS) return rc;
if (aord_num == 0) {
return qmckl_failwith( context,
QMCKL_FAILURE,
@ -520,7 +579,10 @@ qmckl_exit_code qmckl_set_jastrow_bord_vector(qmckl_context context, double cons
int32_t mask = 1 << 4;
const int64_t bord_num = qmckl_get_jastrow_bord_num(context);
int64_t bord_num;
int rc = qmckl_get_jastrow_bord_num(context, &bord_num);
if (rc != QMCKL_SUCCESS) return rc;
if (bord_num == 0) {
return qmckl_failwith( context,
QMCKL_FAILURE,
@ -557,7 +619,7 @@ qmckl_exit_code qmckl_set_jastrow_bord_vector(qmckl_context context, double cons
memcpy(new_array, bord_vector, mem_info.size);
ctx->jastrow.aord_vector = new_array;
ctx->jastrow.bord_vector = new_array;
<<post2>>
}
@ -567,7 +629,10 @@ qmckl_exit_code qmckl_set_jastrow_cord_vector(qmckl_context context, double cons
int32_t mask = 1 << 5;
const int64_t cord_num = qmckl_get_jastrow_cord_num(context);
int64_t cord_num;
int rc = qmckl_get_jastrow_cord_num(context, &cord_num);
if (rc != QMCKL_SUCCESS) return rc;
if (cord_num == 0) {
return qmckl_failwith( context,
QMCKL_FAILURE,