TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-22 12:23:56 +01:00
Code Issues Projects Releases Wiki Activity

Fix bugs for Python and Jastrow

Browse Source
This commit is contained in:
Anthony Scemama 2023-09-13 16:22:23 +02:00
parent 3db1765cdb
commit d77dc26e52
2 changed files with 12 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

14
org/qmckl_jastrow_champ.org
View File

@ -422,7 +422,7 @@ qmckl_exit_code qmckl_set_jastrow_champ_aord_num (qmckl_context contex
qmckl_exit_code qmckl_set_jastrow_champ_bord_num (qmckl_context context, const int64_t bord_num);
qmckl_exit_code qmckl_set_jastrow_champ_cord_num (qmckl_context context, const int64_t cord_num);
qmckl_exit_code qmckl_set_jastrow_champ_type_nucl_num (qmckl_context context, const int64_t type_nucl_num);
qmckl_exit_code qmckl_set_jastrow_champ_type_nucl_vector (qmckl_context context, const int64_t* type_nucl_vector, const int64_t nucl_num);
qmckl_exit_code qmckl_set_jastrow_champ_type_nucl_vector (qmckl_context context, const int64_t* type_nucl_vector, const int64_t size_max);
qmckl_exit_code qmckl_set_jastrow_champ_a_vector (qmckl_context context, const double * a_vector, const int64_t size_max);
qmckl_exit_code qmckl_set_jastrow_champ_b_vector (qmckl_context context, const double * b_vector, const int64_t size_max);
qmckl_exit_code qmckl_set_jastrow_champ_c_vector (qmckl_context context, const double * c_vector, const int64_t size_max);
@ -1759,8 +1759,8 @@ qmckl_exit_code qmckl_provide_jastrow_champ_asymp_jasb(qmckl_context context)
NULL);
}
/* Compute if necessary */
if (ctx->date > ctx->jastrow_champ.asymp_jasb_date) {
// /* Compute if necessary */
// if (ctx->date > ctx->jastrow_champ.asymp_jasb_date) {
rc = qmckl_compute_jastrow_champ_asymp_jasb(context,
ctx->jastrow_champ.bord_num,
@ -1772,7 +1772,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_asymp_jasb(qmckl_context context)
}
ctx->jastrow_champ.asymp_jasb_date = ctx->date;
}
// }
return QMCKL_SUCCESS;
}
@ -3746,8 +3746,8 @@ qmckl_exit_code qmckl_provide_jastrow_champ_asymp_jasa(qmckl_context context)
NULL);
}
/* Compute if necessary */
if (ctx->date > ctx->jastrow_champ.asymp_jasa_date) {
// /* Compute if necessary */
// if (ctx->date > ctx->jastrow_champ.asymp_jasa_date) {
/* Allocate array */
if (ctx->jastrow_champ.asymp_jasa == NULL) {
@ -3776,7 +3776,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_asymp_jasa(qmckl_context context)
}
ctx->jastrow_champ.asymp_jasa_date = ctx->date;
}
// }
return QMCKL_SUCCESS;
}

5
python/src/qmckl.i
View File

@ -58,6 +58,11 @@ import_array();
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { ( double* const C, const int64_t size_max_C) };
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { ( double* const B, const int64_t size_max_B) };
%apply ( int64_t* IN_ARRAY1 , int64_t DIM1 ) { ( const int64_t* A, const int64_t size_max_A) };
%apply ( int64_t* IN_ARRAY1 , int64_t DIM1 ) { ( const int64_t* B, const int64_t size_max_B) };
%apply ( int64_t* ARGOUT_ARRAY1 , int64_t DIM1 ) { ( int64_t* const C, const int64_t size_max_C) };
%apply ( int64_t* ARGOUT_ARRAY1 , int64_t DIM1 ) { ( int64_t* const B, const int64_t size_max_B) };
/* Handle properly get_point */