diff --git a/org/qmckl_context.org b/org/qmckl_context.org index 11eb235..d2ca467 100644 --- a/org/qmckl_context.org +++ b/org/qmckl_context.org @@ -31,6 +31,7 @@ int main() { #include "qmckl_nucleus_private_type.h" #include "qmckl_electron_private_type.h" #include "qmckl_ao_private_type.h" +#include "qmckl_jastrow_private_type.h" #include "qmckl_nucleus_private_func.h" #include "qmckl_electron_private_func.h" #include "qmckl_ao_private_func.h" @@ -118,6 +119,7 @@ typedef struct qmckl_context_struct { qmckl_nucleus_struct nucleus; qmckl_electron_struct electron; qmckl_ao_basis_struct ao_basis; + qmckl_jastrow_struct jastrow; /* To be implemented: qmckl_mo_struct mo; diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 1b34cfa..c034f1d 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -58,6 +58,7 @@ int main() { #include "qmckl_memory_private_type.h" #include "qmckl_memory_private_func.h" #include "qmckl_jastrow_private_func.h" +#include "qmckl_jastrow_private_type.h" #+end_src @@ -98,26 +99,26 @@ int main() { ** Data structure - #+CALL: generate_c_header(table=qmckl_jastrow_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - - #+RESULTS: - #+begin_src c :tangle (eval h_func) :comments org - qmckl_exit_code qmckl_jastrow ( - const int32_t uninitialized, - const int64_t aord_num, - const int64_t bord_num, - const int64_t cord_num, - const uint64_t type_nuc_num, - const uint64_t dim_cord_vec, - const double* aord_vector, - const double* bord_vector, - const double* cord_vector, - double* const factor_ee, - double* const factor_en, - double* const factor_een, - double* const factor_ee_deriv_e, - double* const factor_en_deriv_e, - double* const factor_een_deriv_e ); + #+begin_src c :comments org :tangle (eval h_private_type) +typedef struct qmckl_jastrow_struct{ + int32_t uninitialized; + int64_t aord_num; + int64_t bord_num; + int64_t cord_num; + uint64_t type_nuc_num; + uint64_t dim_cord_vec; + double * aord_vector; + double * bord_vector; + double * cord_vector; + double * factor_ee; + double * factor_en; + double * factor_een; + double * factor_ee_deriv_e; + double * factor_en_deriv_e; + double * factor_een_deriv_e; + bool provided; + char type; +} qmckl_jastrow_struct; #+end_src @@ -145,8 +146,8 @@ qmckl_exit_code qmckl_init_jastrow(qmckl_context context) { ctx->jastrow.uninitialized = (1 << 2) - 1; /* Default values */ - ctx->jastrow.rescale_factor_kappa_ee = 1.0; - ctx->jastrow.rescale_factor_kappa_en = 1.0; + //ctx->jastrow.rescale_factor_kappa_ee = 1.0; + //ctx->jastrow.rescale_factor_kappa_en = 1.0; return QMCKL_SUCCESS; } @@ -173,3 +174,24 @@ bool qmckl_jastrow_provided(const qmckl_context context) { +* End of files :noexport: + + #+begin_src c :tangle (eval h_private_type) +#endif + #+end_src + +*** Test + #+begin_src c :tangle (eval c_test) + qmckl_exit_code rc = qmckl_context_destroy(context); + assert (rc == QMCKL_SUCCESS); + + return 0; +} + #+end_src + + +# -*- mode: org -*- +# vim: syntax=c + + +