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Fix bugs for Python and Jastrow

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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
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14
org/qmckl_jastrow_champ.org
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@ -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_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_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_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_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_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); 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); NULL);
} }
/* Compute if necessary */ // /* Compute if necessary */
if (ctx->date > ctx->jastrow_champ.asymp_jasb_date) { // if (ctx->date > ctx->jastrow_champ.asymp_jasb_date) {
rc = qmckl_compute_jastrow_champ_asymp_jasb(context, rc = qmckl_compute_jastrow_champ_asymp_jasb(context,
ctx->jastrow_champ.bord_num, 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; ctx->jastrow_champ.asymp_jasb_date = ctx->date;
} // }
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
} }
@ -3746,8 +3746,8 @@ qmckl_exit_code qmckl_provide_jastrow_champ_asymp_jasa(qmckl_context context)
NULL); NULL);
} }
/* Compute if necessary */ // /* Compute if necessary */
if (ctx->date > ctx->jastrow_champ.asymp_jasa_date) { // if (ctx->date > ctx->jastrow_champ.asymp_jasa_date) {
/* Allocate array */ /* Allocate array */
if (ctx->jastrow_champ.asymp_jasa == NULL) { 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; ctx->jastrow_champ.asymp_jasa_date = ctx->date;
} // }
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
} }

5
python/src/qmckl.i
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@ -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 C, const int64_t size_max_C) };
%apply ( double* ARGOUT_ARRAY1 , int64_t DIM1 ) { ( double* const B, const int64_t size_max_B) }; %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 */ /* Handle properly get_point */