mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-09-27 12:01:02 +02:00
Added size dimensions to aord, cord, and bord.
This commit is contained in:
parent
fac03ea53b
commit
04624171f0
@ -678,9 +678,9 @@ qmckl_exit_code qmckl_get_jastrow_cord_vector (const qmckl_context context, doub
|
|||||||
qmckl_exit_code qmckl_set_jastrow_ord_num (qmckl_context context, const int64_t aord_num, const int64_t bord_num, const int64_t cord_num);
|
qmckl_exit_code qmckl_set_jastrow_ord_num (qmckl_context context, const int64_t aord_num, const int64_t bord_num, const int64_t cord_num);
|
||||||
qmckl_exit_code qmckl_set_jastrow_type_nucl_num (qmckl_context context, const int64_t type_nucl_num);
|
qmckl_exit_code qmckl_set_jastrow_type_nucl_num (qmckl_context context, const int64_t type_nucl_num);
|
||||||
qmckl_exit_code qmckl_set_jastrow_type_nucl_vector (qmckl_context context, const int64_t* type_nucl_vector, const int64_t nucl_num);
|
qmckl_exit_code qmckl_set_jastrow_type_nucl_vector (qmckl_context context, const int64_t* type_nucl_vector, const int64_t nucl_num);
|
||||||
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, int64_t size_max);
|
||||||
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, int64_t size_max);
|
||||||
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, int64_t size_max);
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
#+NAME:pre2
|
#+NAME:pre2
|
||||||
@ -804,7 +804,7 @@ qmckl_exit_code qmckl_set_jastrow_type_nucl_vector(qmckl_context context, int64_
|
|||||||
<<post2>>
|
<<post2>>
|
||||||
}
|
}
|
||||||
|
|
||||||
qmckl_exit_code qmckl_set_jastrow_aord_vector(qmckl_context context, double const * aord_vector) {
|
qmckl_exit_code qmckl_set_jastrow_aord_vector(qmckl_context context, double const * aord_vector, int64_t size_max) {
|
||||||
<<pre2>>
|
<<pre2>>
|
||||||
|
|
||||||
int32_t mask = 1 << 3;
|
int32_t mask = 1 << 3;
|
||||||
@ -837,11 +837,19 @@ qmckl_exit_code qmckl_set_jastrow_aord_vector(qmckl_context context, double cons
|
|||||||
return qmckl_failwith( context, rc,
|
return qmckl_failwith( context, rc,
|
||||||
"qmckl_set_ord_vector",
|
"qmckl_set_ord_vector",
|
||||||
NULL);
|
NULL);
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||||
mem_info.size = (aord_num + 1) * type_nucl_num * sizeof(double);
|
mem_info.size = (aord_num + 1) * type_nucl_num * sizeof(double);
|
||||||
|
|
||||||
|
if (size_max < mem_info.size/sizeof(double)) {
|
||||||
|
return qmckl_failwith( context,
|
||||||
|
QMCKL_INVALID_ARG_3,
|
||||||
|
"qmckl_set_jastrow_aord_vector",
|
||||||
|
"Array too small. Expected (aord_num+1)*type_nucl_num");
|
||||||
|
}
|
||||||
|
|
||||||
double* new_array = (double*) qmckl_malloc(context, mem_info);
|
double* new_array = (double*) qmckl_malloc(context, mem_info);
|
||||||
|
|
||||||
if(new_array == NULL) {
|
if(new_array == NULL) {
|
||||||
@ -858,7 +866,7 @@ qmckl_exit_code qmckl_set_jastrow_aord_vector(qmckl_context context, double cons
|
|||||||
<<post2>>
|
<<post2>>
|
||||||
}
|
}
|
||||||
|
|
||||||
qmckl_exit_code qmckl_set_jastrow_bord_vector(qmckl_context context, double const * bord_vector) {
|
qmckl_exit_code qmckl_set_jastrow_bord_vector(qmckl_context context, double const * bord_vector, int64_t size_max) {
|
||||||
<<pre2>>
|
<<pre2>>
|
||||||
|
|
||||||
int32_t mask = 1 << 4;
|
int32_t mask = 1 << 4;
|
||||||
@ -892,6 +900,14 @@ qmckl_exit_code qmckl_set_jastrow_bord_vector(qmckl_context context, double cons
|
|||||||
|
|
||||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||||
mem_info.size = (bord_num + 1) * sizeof(double);
|
mem_info.size = (bord_num + 1) * sizeof(double);
|
||||||
|
|
||||||
|
if (size_max < mem_info.size/sizeof(double)) {
|
||||||
|
return qmckl_failwith( context,
|
||||||
|
QMCKL_INVALID_ARG_3,
|
||||||
|
"qmckl_set_jastrow_bord_vector",
|
||||||
|
"Array too small. Expected (bord_num+1)");
|
||||||
|
}
|
||||||
|
|
||||||
double* new_array = (double*) qmckl_malloc(context, mem_info);
|
double* new_array = (double*) qmckl_malloc(context, mem_info);
|
||||||
|
|
||||||
if(new_array == NULL) {
|
if(new_array == NULL) {
|
||||||
@ -908,7 +924,7 @@ qmckl_exit_code qmckl_set_jastrow_bord_vector(qmckl_context context, double cons
|
|||||||
<<post2>>
|
<<post2>>
|
||||||
}
|
}
|
||||||
|
|
||||||
qmckl_exit_code qmckl_set_jastrow_cord_vector(qmckl_context context, double const * cord_vector) {
|
qmckl_exit_code qmckl_set_jastrow_cord_vector(qmckl_context context, double const * cord_vector, int64_t size_max) {
|
||||||
<<pre2>>
|
<<pre2>>
|
||||||
|
|
||||||
int32_t mask = 1 << 5;
|
int32_t mask = 1 << 5;
|
||||||
@ -949,6 +965,14 @@ qmckl_exit_code qmckl_set_jastrow_cord_vector(qmckl_context context, double cons
|
|||||||
|
|
||||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||||
mem_info.size = dim_cord_vect * type_nucl_num * sizeof(double);
|
mem_info.size = dim_cord_vect * type_nucl_num * sizeof(double);
|
||||||
|
|
||||||
|
if (size_max < mem_info.size/sizeof(double)) {
|
||||||
|
return qmckl_failwith( context,
|
||||||
|
QMCKL_INVALID_ARG_3,
|
||||||
|
"qmckl_set_jastrow_cord_vector",
|
||||||
|
"Array too small. Expected dim_cord_vect * type_nucl_num");
|
||||||
|
}
|
||||||
|
|
||||||
double* new_array = (double*) qmckl_malloc(context, mem_info);
|
double* new_array = (double*) qmckl_malloc(context, mem_info);
|
||||||
|
|
||||||
if(new_array == NULL) {
|
if(new_array == NULL) {
|
||||||
@ -1437,6 +1461,7 @@ int64_t cord_num = n2_cord_num;
|
|||||||
double* aord_vector = &(n2_aord_vector[0][0]);
|
double* aord_vector = &(n2_aord_vector[0][0]);
|
||||||
double* bord_vector = &(n2_bord_vector[0]);
|
double* bord_vector = &(n2_bord_vector[0]);
|
||||||
double* cord_vector = &(n2_cord_vector[0][0]);
|
double* cord_vector = &(n2_cord_vector[0][0]);
|
||||||
|
int64_t dim_cord_vect=0;
|
||||||
|
|
||||||
/* Initialize the Jastrow data */
|
/* Initialize the Jastrow data */
|
||||||
rc = qmckl_init_jastrow(context);
|
rc = qmckl_init_jastrow(context);
|
||||||
@ -1449,13 +1474,13 @@ rc = qmckl_set_jastrow_type_nucl_num(context, type_nucl_num);
|
|||||||
assert(rc == QMCKL_SUCCESS);
|
assert(rc == QMCKL_SUCCESS);
|
||||||
rc = qmckl_set_jastrow_type_nucl_vector(context, type_nucl_vector, nucl_num);
|
rc = qmckl_set_jastrow_type_nucl_vector(context, type_nucl_vector, nucl_num);
|
||||||
assert(rc == QMCKL_SUCCESS);
|
assert(rc == QMCKL_SUCCESS);
|
||||||
rc = qmckl_set_jastrow_aord_vector(context, aord_vector);
|
rc = qmckl_set_jastrow_aord_vector(context, aord_vector,(aord_num+1)*type_nucl_num);
|
||||||
assert(rc == QMCKL_SUCCESS);
|
assert(rc == QMCKL_SUCCESS);
|
||||||
rc = qmckl_set_jastrow_bord_vector(context, bord_vector);
|
rc = qmckl_set_jastrow_bord_vector(context, bord_vector,(bord_num+1));
|
||||||
assert(rc == QMCKL_SUCCESS);
|
assert(rc == QMCKL_SUCCESS);
|
||||||
rc = qmckl_set_jastrow_bord_vector(context, bord_vector);
|
rc = qmckl_get_jastrow_dim_cord_vect(context, &dim_cord_vect);
|
||||||
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,dim_cord_vect*type_nucl_num);
|
||||||
assert(rc == QMCKL_SUCCESS);
|
assert(rc == QMCKL_SUCCESS);
|
||||||
|
|
||||||
/* Check if Jastrow is properly initialized */
|
/* Check if Jastrow is properly initialized */
|
||||||
|
Loading…
Reference in New Issue
Block a user