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Added size dimensions to aord, cord, and bord.

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v1j4y 2022-02-11 14:45:20 +01:00
parent fac03ea53b
commit 04624171f0
1 changed files with 36 additions and 11 deletions
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org/qmckl_jastrow.org
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@ -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_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_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_cord_vector (qmckl_context context, const double * cord_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, int64_t size_max);
qmckl_exit_code qmckl_set_jastrow_cord_vector (qmckl_context context, const double * cord_vector, int64_t size_max);
#+end_src
#+NAME:pre2
@ -804,7 +804,7 @@ qmckl_exit_code qmckl_set_jastrow_type_nucl_vector(qmckl_context context, int64_
<<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>>
int32_t mask = 1 << 3;
@ -842,6 +842,14 @@ qmckl_exit_code qmckl_set_jastrow_aord_vector(qmckl_context context, double cons
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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);
if(new_array == NULL) {
@ -858,7 +866,7 @@ qmckl_exit_code qmckl_set_jastrow_aord_vector(qmckl_context context, double cons
<<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>>
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;
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);
if(new_array == NULL) {
@ -908,7 +924,7 @@ qmckl_exit_code qmckl_set_jastrow_bord_vector(qmckl_context context, double cons
<<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>>
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;
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);
if(new_array == NULL) {
@ -1437,6 +1461,7 @@ int64_t cord_num = n2_cord_num;
double* aord_vector = &(n2_aord_vector[0][0]);
double* bord_vector = &(n2_bord_vector[0]);
double* cord_vector = &(n2_cord_vector[0][0]);
int64_t dim_cord_vect=0;
/* Initialize the Jastrow data */
rc = qmckl_init_jastrow(context);
@ -1449,13 +1474,13 @@ rc = qmckl_set_jastrow_type_nucl_num(context, type_nucl_num);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_jastrow_type_nucl_vector(context, type_nucl_vector, nucl_num);
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);
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);
rc = qmckl_set_jastrow_bord_vector(context, bord_vector);
rc = qmckl_get_jastrow_dim_cord_vect(context, &dim_cord_vect);
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);
/* Check if Jastrow is properly initialized */