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https://github.com/TREX-CoE/qmckl.git
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Added jastrow header to context. #22
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@ -31,6 +31,7 @@ int main() {
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#include "qmckl_nucleus_private_type.h"
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#include "qmckl_nucleus_private_type.h"
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#include "qmckl_electron_private_type.h"
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#include "qmckl_electron_private_type.h"
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#include "qmckl_ao_private_type.h"
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#include "qmckl_ao_private_type.h"
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#include "qmckl_jastrow_private_type.h"
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#include "qmckl_nucleus_private_func.h"
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#include "qmckl_nucleus_private_func.h"
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#include "qmckl_electron_private_func.h"
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#include "qmckl_electron_private_func.h"
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#include "qmckl_ao_private_func.h"
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#include "qmckl_ao_private_func.h"
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@ -118,6 +119,7 @@ typedef struct qmckl_context_struct {
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qmckl_nucleus_struct nucleus;
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qmckl_nucleus_struct nucleus;
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qmckl_electron_struct electron;
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qmckl_electron_struct electron;
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qmckl_ao_basis_struct ao_basis;
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qmckl_ao_basis_struct ao_basis;
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qmckl_jastrow_struct jastrow;
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/* To be implemented:
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/* To be implemented:
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qmckl_mo_struct mo;
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qmckl_mo_struct mo;
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@ -58,6 +58,7 @@ int main() {
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#include "qmckl_memory_private_type.h"
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#include "qmckl_memory_private_type.h"
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#include "qmckl_memory_private_func.h"
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#include "qmckl_memory_private_func.h"
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#include "qmckl_jastrow_private_func.h"
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#include "qmckl_jastrow_private_func.h"
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#include "qmckl_jastrow_private_type.h"
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#+end_src
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#+end_src
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@ -98,26 +99,26 @@ int main() {
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** Data structure
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** Data structure
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#+CALL: generate_c_header(table=qmckl_jastrow_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+begin_src c :comments org :tangle (eval h_private_type)
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typedef struct qmckl_jastrow_struct{
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#+RESULTS:
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int32_t uninitialized;
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#+begin_src c :tangle (eval h_func) :comments org
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int64_t aord_num;
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qmckl_exit_code qmckl_jastrow (
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int64_t bord_num;
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const int32_t uninitialized,
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int64_t cord_num;
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const int64_t aord_num,
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uint64_t type_nuc_num;
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const int64_t bord_num,
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uint64_t dim_cord_vec;
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const int64_t cord_num,
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double * aord_vector;
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const uint64_t type_nuc_num,
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double * bord_vector;
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const uint64_t dim_cord_vec,
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double * cord_vector;
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const double* aord_vector,
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double * factor_ee;
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const double* bord_vector,
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double * factor_en;
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const double* cord_vector,
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double * factor_een;
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double* const factor_ee,
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double * factor_ee_deriv_e;
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double* const factor_en,
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double * factor_en_deriv_e;
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double* const factor_een,
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double * factor_een_deriv_e;
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double* const factor_ee_deriv_e,
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bool provided;
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double* const factor_en_deriv_e,
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char type;
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double* const factor_een_deriv_e );
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} qmckl_jastrow_struct;
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#+end_src
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#+end_src
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@ -145,8 +146,8 @@ qmckl_exit_code qmckl_init_jastrow(qmckl_context context) {
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ctx->jastrow.uninitialized = (1 << 2) - 1;
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ctx->jastrow.uninitialized = (1 << 2) - 1;
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/* Default values */
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/* Default values */
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ctx->jastrow.rescale_factor_kappa_ee = 1.0;
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//ctx->jastrow.rescale_factor_kappa_ee = 1.0;
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ctx->jastrow.rescale_factor_kappa_en = 1.0;
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//ctx->jastrow.rescale_factor_kappa_en = 1.0;
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return QMCKL_SUCCESS;
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return QMCKL_SUCCESS;
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}
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}
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@ -173,3 +174,24 @@ bool qmckl_jastrow_provided(const qmckl_context context) {
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* End of files :noexport:
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#+begin_src c :tangle (eval h_private_type)
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#endif
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#+end_src
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*** Test
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#+begin_src c :tangle (eval c_test)
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qmckl_exit_code rc = qmckl_context_destroy(context);
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assert (rc == QMCKL_SUCCESS);
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return 0;
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}
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#+end_src
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# -*- mode: org -*-
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# vim: syntax=c
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