mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-12-23 04:44:03 +01:00
Implemented setters and getters. #22
This commit is contained in:
vijay gopal chilkuri
parent
88977ea349
commit
d487b5365f
@ -61,7 +61,6 @@ int main() {
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#include "qmckl_jastrow_private_type.h"
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#+end_src
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* Context
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:PROPERTIES:
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:Name: qmckl_jastrow
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@ -105,13 +104,10 @@ aord_num = 5
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bord_num = 5
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cord_num = 23
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dim_cord_vec = 23
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aord_vector = [ 0.000000000000000E+000, 0.000000000000000E+000, -0.380512000000000E+000,
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-0.157996000000000E+000, -3.155800000000000E-002, 2.151200000000000E-002]
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bord_vector = [ 0.500000000000000E-000, 0.153660000000000E-000, 6.722620000000000E-002,
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2.157000000000000E-002, 7.309600000000000E-003, 2.866000000000000E-003]
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cord_vector = [ 0.571702000000000E-000, -0.514253000000000E-000, -0.513043000000000E-000,
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9.486000000000000E-003, -4.205000000000000E-003, 0.426325800000000E-000,
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8.288150000000000E-002, 5.118600000000000E-003, -2.997800000000000E-003,
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@ -120,7 +116,6 @@ cord_vector = [ 0.571702000000000E-000, -0.514253000000000E-000, -0.513043000000
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-4.099100000000000E-003, 4.327600000000000E-003, -1.654470000000000E-003,
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2.614000000000000E-003, -1.477000000000000E-003, -1.137000000000000E-003,
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-4.010475000000000E-002, 6.106710000000000E-003 ]
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cord_vector_full = [
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[ 0.571702000000000E-000, -0.514253000000000E-000, -0.513043000000000E-000,
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9.486000000000000E-003, -4.205000000000000E-003, 0.426325800000000E-000,
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@ -139,7 +134,6 @@ cord_vector_full = [
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2.614000000000000E-003, -1.477000000000000E-003, -1.137000000000000E-003,
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-4.010475000000000E-002, 6.106710000000000E-003 ],
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]
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lkpm_of_cindex =
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[ 1, 1, 2, 0, 0, 0, 2, 1, 1, 2, 3, 0, 2, 1, 3, 0, 0, 1,
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3, 1, 1, 0, 3, 1, 1, 3, 4, 0, 2, 2, 4, 0, 0, 2, 4, 1,
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@ -147,8 +141,6 @@ lkpm_of_cindex =
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5, 0, 2, 3, 5, 0, 0, 3, 5, 1, 3, 2, 5, 0, 1, 2, 5, 1,
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4, 1, 5, 0, 2, 1, 5, 1, 0, 1, 5, 2, 3, 0, 5, 1, 1, 0,
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5, 2 ]
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#+END_EXAMPLE
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@ -157,11 +149,11 @@ lkpm_of_cindex =
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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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int32_t uninitialized;
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int64_t aord_num;
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int64_t bord_num;
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int64_t cord_num;
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uint64_t type_nuc_num;
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int32_t uninitialized;
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int64_t aord_num;
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int64_t bord_num;
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int64_t cord_num;
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int64_t type_nuc_num;
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double * aord_vector;
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double * bord_vector;
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double * cord_vector;
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@ -171,12 +163,12 @@ typedef struct qmckl_jastrow_struct{
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double * factor_ee_deriv_e;
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double * factor_en_deriv_e;
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double * factor_een_deriv_e;
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uint64_t dim_cord_vec;
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int64_t dim_cord_vec;
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double * coord_vect_full;
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double * tmp_c;
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double * dtmp_c;
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bool provided;
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char type;
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bool provided;
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char type;
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} qmckl_jastrow_struct;
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#+end_src
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@ -202,7 +194,7 @@ qmckl_exit_code qmckl_init_jastrow(qmckl_context context) {
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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ctx->jastrow.uninitialized = (1 << 4) - 1;
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ctx->jastrow.uninitialized = (1 << 5) - 1;
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/* Default values */
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@ -230,6 +222,393 @@ bool qmckl_jastrow_provided(const qmckl_context context) {
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#+end_src
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** Access functions
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#+begin_src c :comments org :tangle (eval h_private_func) :exports none
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int64_t qmckl_get_jastrow_aord_num (qmckl_context context);
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int64_t qmckl_get_jastrow_bord_num (qmckl_context context);
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int64_t qmckl_get_jastrow_cord_num (qmckl_context context);
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int64_t qmckl_get_jastrow_type_nuc_num (qmckl_context context);
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double* qmckl_get_jastrow_aord_vector (qmckl_context context);
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double* qmckl_get_jastrow_bord_vector (qmckl_context context);
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double* qmckl_get_jastrow_cord_vector (qmckl_context context);
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#+end_src
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When all the data for the AOs have been provided, the following
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function returns ~true~.
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#+begin_src c :comments org :tangle (eval h_func)
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bool qmckl_jastrow_provided (const qmckl_context context);
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#+end_src
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#+NAME:post
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#+begin_src c :exports none
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if ( (ctx->jastrow.uninitialized & mask) != 0) {
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return NULL;
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}
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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int64_t qmckl_get_jastrow_aord_num (const qmckl_context context) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return (char) 0;
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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int32_t mask = 1 << 0;
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if ( (ctx->jastrow.uninitialized & mask) != 0) {
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return (char) 0;
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}
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assert (ctx->jastrow.aord_num > 0);
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return ctx->jastrow.aord_num;
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}
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int64_t qmckl_get_jastrow_bord_num (const qmckl_context context) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return (char) 0;
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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int32_t mask = 1 << 1;
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if ( (ctx->jastrow.uninitialized & mask) != 0) {
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return (char) 0;
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}
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assert (ctx->jastrow.bord_num > 0);
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return ctx->jastrow.bord_num;
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}
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int64_t qmckl_get_jastrow_cord_num (const qmckl_context context) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return (char) 0;
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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int32_t mask = 1 << 0;
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if ( (ctx->jastrow.uninitialized & mask) != 0) {
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return (char) 0;
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}
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assert (ctx->jastrow.cord_num > 0);
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return ctx->jastrow.cord_num;
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}
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int64_t qmckl_get_type_nuc_num (const qmckl_context context) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return (char) 0;
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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int32_t mask = 1 << 2;
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if ( (ctx->jastrow.uninitialized & mask) != 0) {
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return (char) 0;
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}
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assert (ctx->jastrow.type_nuc_num > 0);
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return ctx->jastrow.type_nuc_num;
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}
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double* qmckl_get_aord_vector (const qmckl_context context) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return (char) 0;
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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int32_t mask = 1 << 3;
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if ( (ctx->jastrow.uninitialized & mask) != 0) {
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return (char) 0;
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}
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assert (ctx->jastrow.aord_vector != NULL);
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return ctx->jastrow.aord_vector;
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}
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double* qmckl_get_bord_vector (const qmckl_context context) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return (char) 0;
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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int32_t mask = 1 << 3;
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if ( (ctx->jastrow.uninitialized & mask) != 0) {
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return (char) 0;
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}
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assert (ctx->jastrow.bord_vector != NULL);
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return ctx->jastrow.bord_vector;
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}
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double* qmckl_get_cord_vector (const qmckl_context context) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return (char) 0;
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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int32_t mask = 1 << 3;
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if ( (ctx->jastrow.uninitialized & mask) != 0) {
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return (char) 0;
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}
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assert (ctx->jastrow.cord_vector != NULL);
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return ctx->jastrow.cord_vector;
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}
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#+end_src
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** Initialization functions
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To prepare for the Jastrow and its derivative, all the following functions need to be
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called.
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#+begin_src c :comments org :tangle (eval h_func)
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qmckl_exit_code qmckl_set_jastrow_ord_num (qmckl_context context, const int64_t aord_num, const int64_t bord_num, const int64_t cord_num);
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qmckl_exit_code qmckl_set_jastrow_type_nuc_num (qmckl_context context, const int64_t type_nuc_num);
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qmckl_exit_code qmckl_set_jastrow_aord_vector (qmckl_context context, const double * aord_vector);
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qmckl_exit_code qmckl_set_jastrow_bord_vector (qmckl_context context, const double * bord_vector);
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qmckl_exit_code qmckl_set_jastrow_cord_vector (qmckl_context context, const double * cord_vector);
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#+end_src
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#+NAME:pre2
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#+begin_src c :exports none
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_NULL_CONTEXT;
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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#+end_src
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#+NAME:post2
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#+begin_src c :exports none
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ctx->jastrow.uninitialized &= ~mask;
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ctx->jastrow.provided = (ctx->jastrow.uninitialized == 0);
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if (ctx->jastrow.provided) {
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qmckl_exit_code rc_ = qmckl_finalize_basis(context);
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if (rc_ != QMCKL_SUCCESS) return rc_;
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}
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return QMCKL_SUCCESS;
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code qmckl_set_jastrow_ord_num(qmckl_context context, const int64_t aord_num, const int64_t bord_num, const int64_t cord_num) {
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<<pre2>>
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if (aord_num <= 0) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_set_jastrow_ord_num",
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"aord_num <= 0");
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}
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if (bord_num <= 0) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_set_jastrow_ord_num",
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"bord_num <= 0");
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}
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if (cord_num <= 0) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_set_jastrow_ord_num",
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"cord_num <= 0");
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}
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int32_t mask = 1 << 1;
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ctx->jastrow.aord_num = aord_num;
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ctx->jastrow.bord_num = bord_num;
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ctx->jastrow.cord_num = cord_num;
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<<post2>>
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}
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qmckl_exit_code qmckl_set_jastrow_type_nuc_num(qmckl_context context, const int64_t type_nuc_num) {
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<<pre2>>
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if (type_nuc_num <= 0) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_set_jastrow_type_nuc_num",
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"type_nuc_num < 0");
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}
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int32_t mask = 1 << 2;
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ctx->jastrow.type_nuc_num = type_nuc_num;
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<<post2>>
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}
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qmckl_exit_code qmckl_set_jastrow_aord_vector(qmckl_context context, double const * aord_vector) {
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<<pre2>>
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int32_t mask = 1 << 3;
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const int64_t aord_num = qmckl_get_jastrow_aord_num(context);
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if (aord_num == 0) {
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return qmckl_failwith( context,
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QMCKL_FAILURE,
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"qmckl_set_jastrow_coefficient",
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"aord_num is not set");
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}
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if (aord_vector == NULL) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_set_jastrow_aord_vector",
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"aord_vector = NULL");
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}
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if (ctx->jastrow.aord_vector != NULL) {
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qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.aord_vector);
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if (rc != QMCKL_SUCCESS) {
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return qmckl_failwith( context, rc,
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"qmckl_set_ord_vector",
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NULL);
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}
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}
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = aord_num * sizeof(double);
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double* new_array = (double*) qmckl_malloc(context, mem_info);
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if(new_array == NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"qmckl_set_jastrow_coefficient",
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NULL);
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}
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memcpy(new_array, aord_vector, mem_info.size);
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ctx->jastrow.aord_vector = new_array;
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<<post2>>
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}
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qmckl_exit_code qmckl_set_jastrow_bord_vector(qmckl_context context, double const * bord_vector) {
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<<pre2>>
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int32_t mask = 1 << 4;
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const int64_t bord_num = qmckl_get_jastrow_bord_num(context);
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if (bord_num == 0) {
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return qmckl_failwith( context,
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QMCKL_FAILURE,
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"qmckl_set_jastrow_coefficient",
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"bord_num is not set");
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}
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if (bord_vector == NULL) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_set_jastrow_bord_vector",
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"bord_vector = NULL");
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}
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if (ctx->jastrow.bord_vector != NULL) {
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qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.bord_vector);
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if (rc != QMCKL_SUCCESS) {
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return qmckl_failwith( context, rc,
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"qmckl_set_ord_vector",
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NULL);
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}
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}
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = bord_num * sizeof(double);
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double* new_array = (double*) qmckl_malloc(context, mem_info);
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if(new_array == NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"qmckl_set_jastrow_coefficient",
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NULL);
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}
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memcpy(new_array, bord_vector, mem_info.size);
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ctx->jastrow.aord_vector = new_array;
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<<post2>>
|
||||
}
|
||||
|
||||
qmckl_exit_code qmckl_set_jastrow_cord_vector(qmckl_context context, double const * cord_vector) {
|
||||
<<pre2>>
|
||||
|
||||
int32_t mask = 1 << 5;
|
||||
|
||||
const int64_t cord_num = qmckl_get_jastrow_cord_num(context);
|
||||
if (cord_num == 0) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_FAILURE,
|
||||
"qmckl_set_jastrow_coefficient",
|
||||
"cord_num is not set");
|
||||
}
|
||||
|
||||
if (cord_vector == NULL) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_2,
|
||||
"qmckl_set_jastrow_cord_vector",
|
||||
"cord_vector = NULL");
|
||||
}
|
||||
|
||||
if (ctx->jastrow.cord_vector != NULL) {
|
||||
qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.cord_vector);
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return qmckl_failwith( context, rc,
|
||||
"qmckl_set_ord_vector",
|
||||
NULL);
|
||||
}
|
||||
}
|
||||
|
||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||
mem_info.size = cord_num * sizeof(double);
|
||||
double* new_array = (double*) qmckl_malloc(context, mem_info);
|
||||
|
||||
if(new_array == NULL) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_ALLOCATION_FAILED,
|
||||
"qmckl_set_jastrow_coefficient",
|
||||
NULL);
|
||||
}
|
||||
|
||||
memcpy(new_array, cord_vector, mem_info.size);
|
||||
|
||||
ctx->jastrow.cord_vector = new_array;
|
||||
|
||||
<<post2>>
|
||||
}
|
||||
#+end_src
|
||||
|
||||
|
||||
* End of files :noexport:
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user