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Added jastrow header to context. #22

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This commit is contained in:
vijay gopal chilkuri 2021-06-23 17:56:01 +05:30
parent 8d9c02c05c
commit 7593bf7436
2 changed files with 46 additions and 22 deletions
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2
org/qmckl_context.org
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@ -31,6 +31,7 @@ int main() {
#include "qmckl_nucleus_private_type.h" #include "qmckl_nucleus_private_type.h"
#include "qmckl_electron_private_type.h" #include "qmckl_electron_private_type.h"
#include "qmckl_ao_private_type.h" #include "qmckl_ao_private_type.h"
#include "qmckl_jastrow_private_type.h"
#include "qmckl_nucleus_private_func.h" #include "qmckl_nucleus_private_func.h"
#include "qmckl_electron_private_func.h" #include "qmckl_electron_private_func.h"
#include "qmckl_ao_private_func.h" #include "qmckl_ao_private_func.h"
@ -118,6 +119,7 @@ typedef struct qmckl_context_struct {
qmckl_nucleus_struct nucleus; qmckl_nucleus_struct nucleus;
qmckl_electron_struct electron; qmckl_electron_struct electron;
qmckl_ao_basis_struct ao_basis; qmckl_ao_basis_struct ao_basis;
qmckl_jastrow_struct jastrow;
/* To be implemented: /* To be implemented:
qmckl_mo_struct mo; qmckl_mo_struct mo;

66
org/qmckl_jastrow.org
View File

@ -58,6 +58,7 @@ int main() {
#include "qmckl_memory_private_type.h" #include "qmckl_memory_private_type.h"
#include "qmckl_memory_private_func.h" #include "qmckl_memory_private_func.h"
#include "qmckl_jastrow_private_func.h" #include "qmckl_jastrow_private_func.h"
#include "qmckl_jastrow_private_type.h"
#+end_src #+end_src
@ -98,26 +99,26 @@ int main() {
** Data structure ** Data structure
#+CALL: generate_c_header(table=qmckl_jastrow_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+begin_src c :comments org :tangle (eval h_private_type)
typedef struct qmckl_jastrow_struct{
#+RESULTS: int32_t uninitialized;
#+begin_src c :tangle (eval h_func) :comments org int64_t aord_num;
qmckl_exit_code qmckl_jastrow ( int64_t bord_num;
const int32_t uninitialized, int64_t cord_num;
const int64_t aord_num, uint64_t type_nuc_num;
const int64_t bord_num, uint64_t dim_cord_vec;
const int64_t cord_num, double * aord_vector;
const uint64_t type_nuc_num, double * bord_vector;
const uint64_t dim_cord_vec, double * cord_vector;
const double* aord_vector, double * factor_ee;
const double* bord_vector, double * factor_en;
const double* cord_vector, double * factor_een;
double* const factor_ee, double * factor_ee_deriv_e;
double* const factor_en, double * factor_en_deriv_e;
double* const factor_een, double * factor_een_deriv_e;
double* const factor_ee_deriv_e, bool provided;
double* const factor_en_deriv_e, char type;
double* const factor_een_deriv_e ); } qmckl_jastrow_struct;
#+end_src #+end_src
@ -145,8 +146,8 @@ qmckl_exit_code qmckl_init_jastrow(qmckl_context context) {
ctx->jastrow.uninitialized = (1 << 2) - 1; ctx->jastrow.uninitialized = (1 << 2) - 1;
/* Default values */ /* Default values */
ctx->jastrow.rescale_factor_kappa_ee = 1.0; //ctx->jastrow.rescale_factor_kappa_ee = 1.0;
ctx->jastrow.rescale_factor_kappa_en = 1.0; //ctx->jastrow.rescale_factor_kappa_en = 1.0;
return QMCKL_SUCCESS; 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