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https://github.com/TREX-CoE/qmckl.git
synced 2024-11-20 04:52:47 +01:00
Introduce Fortran interface for Jastrow
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@ -426,7 +426,7 @@ qmckl_exit_code qmckl_init_jastrow(qmckl_context context) {
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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assert (ctx != NULL);
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ctx->jastrow.uninitialized = (1 << 8) - 1;
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ctx->jastrow.uninitialized = (1 << 10) - 1;
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/* Default values */
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@ -442,7 +442,9 @@ qmckl_exit_code qmckl_init_jastrow(qmckl_context context) {
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#+begin_src c :comments org :tangle (eval h_func)
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qmckl_exit_code qmckl_set_jastrow_rescale_factor_ee (qmckl_context context, const double kappa_ee);
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qmckl_exit_code qmckl_set_jastrow_rescale_factor_en (qmckl_context context, const double* kappa_en, const int64_t size_max);
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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_aord_num (qmckl_context context, const int64_t aord_num);
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qmckl_exit_code qmckl_set_jastrow_bord_num (qmckl_context context, const int64_t bord_num);
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qmckl_exit_code qmckl_set_jastrow_cord_num (qmckl_context context, const int64_t cord_num);
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qmckl_exit_code qmckl_set_jastrow_type_nucl_num (qmckl_context context, const int64_t type_nucl_num);
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qmckl_exit_code qmckl_set_jastrow_type_nucl_vector (qmckl_context context, const int64_t* type_nucl_vector, const int64_t nucl_num);
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qmckl_exit_code qmckl_set_jastrow_aord_vector (qmckl_context context, const double * aord_vector, const int64_t size_max);
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@ -482,10 +484,7 @@ return QMCKL_SUCCESS;
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code
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qmckl_set_jastrow_ord_num(qmckl_context context,
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const int64_t aord_num,
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const int64_t bord_num,
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const int64_t cord_num)
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qmckl_set_jastrow_aord_num(qmckl_context context, const int64_t aord_num)
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{
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int32_t mask = 1 << 0;
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@ -495,26 +494,50 @@ qmckl_set_jastrow_ord_num(qmckl_context context,
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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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"qmckl_set_jastrow_aord_num",
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"aord_num <= 0");
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}
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ctx->jastrow.aord_num = aord_num;
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<<post2>>
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}
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qmckl_exit_code
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qmckl_set_jastrow_bord_num(qmckl_context context, const int64_t bord_num)
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{
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int32_t mask = 1 << 1;
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<<pre2>>
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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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"qmckl_set_jastrow_bord_num",
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"bord_num <= 0");
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}
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ctx->jastrow.bord_num = bord_num;
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<<post2>>
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}
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qmckl_exit_code
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qmckl_set_jastrow_cord_num(qmckl_context context, const int64_t cord_num)
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{
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int32_t mask = 1 << 2;
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<<pre2>>
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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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"qmckl_set_jastrow_cord_num",
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"cord_num <= 0");
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}
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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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@ -524,7 +547,7 @@ qmckl_set_jastrow_ord_num(qmckl_context context,
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qmckl_exit_code
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qmckl_set_jastrow_type_nucl_num(qmckl_context context, const int64_t type_nucl_num)
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{
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int32_t mask = 1 << 1;
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int32_t mask = 1 << 3;
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<<pre2>>
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@ -547,7 +570,7 @@ qmckl_set_jastrow_type_nucl_vector(qmckl_context context,
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const int64_t nucl_num)
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{
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int32_t mask = 1 << 2;
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int32_t mask = 1 << 4;
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<<pre2>>
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@ -602,7 +625,7 @@ qmckl_set_jastrow_aord_vector(qmckl_context context,
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double const * aord_vector,
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const int64_t size_max)
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{
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int32_t mask = 1 << 3;
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int32_t mask = 1 << 5;
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<<pre2>>
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@ -669,7 +692,7 @@ qmckl_set_jastrow_bord_vector(qmckl_context context,
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double const * bord_vector,
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const int64_t size_max)
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{
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int32_t mask = 1 << 4;
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int32_t mask = 1 << 6;
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<<pre2>>
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@ -732,7 +755,7 @@ qmckl_set_jastrow_cord_vector(qmckl_context context,
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double const * cord_vector,
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const int64_t size_max)
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{
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int32_t mask = 1 << 5;
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int32_t mask = 1 << 7;
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<<pre2>>
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@ -800,7 +823,7 @@ qmckl_exit_code
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qmckl_set_jastrow_rescale_factor_ee(qmckl_context context,
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const double rescale_factor_ee) {
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int32_t mask = 1 << 6;
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int32_t mask = 1 << 8;
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<<pre2>>
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@ -822,7 +845,7 @@ qmckl_set_jastrow_rescale_factor_en(qmckl_context context,
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const double* rescale_factor_en,
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const int64_t size_max) {
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int32_t mask = 1 << 7;
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int32_t mask = 1 << 9;
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<<pre2>>
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@ -922,6 +945,108 @@ qmckl_exit_code qmckl_finalize_jastrow(qmckl_context context) {
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}
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#+end_src
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**** Fortran interface
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#+begin_src f90 :tangle (eval fh_func) :comments org
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interface
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integer(qmckl_exit_code) function qmckl_set_jastrow_rescale_factor_ee (context, &
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kappa_ee) bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (qmckl_context) , intent(in) , value :: context
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double precision, intent(in), value :: kappa_ee
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end function
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integer(qmckl_exit_code) qmckl_set_jastrow_rescale_factor_en (context, &
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kappa_en, size_max) bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (qmckl_context) , intent(in) , value :: context
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integer, intent(in), value :: size_max
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double precision, intent(in) :: kappa_en(size_max)
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end function
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integer(qmckl_exit_code) qmckl_set_jastrow_aord_num (context, &
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aord_num) bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (qmckl_context) , intent(in) , value :: context
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integer(c_int64_t), intent(in), value :: aord_num
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end function
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integer(qmckl_exit_code) qmckl_set_jastrow_bord_num (context, &
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aord_num) bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (qmckl_context) , intent(in) , value :: context
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integer(c_int64_t), intent(in), value :: bord_num
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end function
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integer(qmckl_exit_code) qmckl_set_jastrow_cord_num (context, &
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aord_num) bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (qmckl_context) , intent(in) , value :: context
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integer(c_int64_t), intent(in), value :: cord_num
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end function
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integer(qmckl_exit_code) qmckl_set_jastrow_type_nucl_num (context, &
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type_nucl_num) bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (qmckl_context) , intent(in) , value :: context
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integer(c_int64_t), intent(in), value :: type_nucl_num
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end function
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integer(qmckl_exit_code) qmckl_set_jastrow_type_nucl_vector (context, &
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type_nucl_vector, size_max) bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (qmckl_context) , intent(in) , value :: context
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integer(c_int64_t), intent(in) :: type_nucl_vector(size_max)
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integer(c_int64_t), intent(in), value :: size_max
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end function
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integer(qmckl_exit_code) qmckl_set_jastrow_aord_vector(context, &
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aord_vector, size_max) bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (qmckl_context) , intent(in) , value :: context
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double precision, intent(in) :: aord_vector(size_max)
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integer(c_int64_t), intent(in), value :: size_max
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end function
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integer(qmckl_exit_code) qmckl_set_jastrow_bord_vector(context, &
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bord_vector, size_max) bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (qmckl_context) , intent(in) , value :: context
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double precision, intent(in) :: bord_vector(size_max)
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integer(c_int64_t), intent(in), value :: size_max
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end function
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integer(qmckl_exit_code) qmckl_set_jastrow_cord_vector(context, &
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cord_vector, size_max) bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (qmckl_context) , intent(in) , value :: context
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double precision, intent(in) :: cord_vector(size_max)
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integer(c_int64_t), intent(in), value :: size_max
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end function
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end interface
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#+end_src
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** Access functions
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#+begin_src c :comments org :tangle (eval h_func) :exports none
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@ -937,6 +1062,8 @@ qmckl_exit_code qmckl_get_jastrow_rescale_factor_ee (const qmckl_context contex
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qmckl_exit_code qmckl_get_jastrow_rescale_factor_en (const qmckl_context context, double* const rescale_factor_en, const int64_t size_max);
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#+end_src
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# TODO Fortran interface
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Along with these core functions, calculation of the jastrow factor
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requires the following additional information to be set:
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@ -1006,7 +1133,7 @@ qmckl_exit_code qmckl_get_jastrow_bord_num (const qmckl_context context, int64_t
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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assert (ctx != NULL);
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int32_t mask = 1 << 0;
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int32_t mask = 1 << 1;
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if ( (ctx->jastrow.uninitialized & mask) != 0) {
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return QMCKL_NOT_PROVIDED;
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@ -1033,7 +1160,7 @@ qmckl_exit_code qmckl_get_jastrow_cord_num (const qmckl_context context, int64_t
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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assert (ctx != NULL);
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int32_t mask = 1 << 0;
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int32_t mask = 1 << 2;
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if ( (ctx->jastrow.uninitialized & mask) != 0) {
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return QMCKL_NOT_PROVIDED;
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@ -1060,7 +1187,7 @@ qmckl_exit_code qmckl_get_jastrow_type_nucl_num (const qmckl_context context, in
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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assert (ctx != NULL);
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int32_t mask = 1 << 1;
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int32_t mask = 1 << 3;
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if ( (ctx->jastrow.uninitialized & mask) != 0) {
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return QMCKL_NOT_PROVIDED;
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@ -1091,7 +1218,7 @@ qmckl_get_jastrow_type_nucl_vector (const qmckl_context context,
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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assert (ctx != NULL);
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int32_t mask = 1 << 2;
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int32_t mask = 1 << 4;
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if ( (ctx->jastrow.uninitialized & mask) != 0) {
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return QMCKL_NOT_PROVIDED;
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@ -1128,7 +1255,7 @@ qmckl_get_jastrow_aord_vector (const qmckl_context context,
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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assert (ctx != NULL);
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int32_t mask = 1 << 3;
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int32_t mask = 1 << 5;
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if ( (ctx->jastrow.uninitialized & mask) != 0) {
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return QMCKL_NOT_PROVIDED;
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@ -1165,7 +1292,7 @@ qmckl_get_jastrow_bord_vector (const qmckl_context context,
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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assert (ctx != NULL);
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int32_t mask = 1 << 4;
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int32_t mask = 1 << 6;
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if ( (ctx->jastrow.uninitialized & mask) != 0) {
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return QMCKL_NOT_PROVIDED;
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@ -1202,7 +1329,7 @@ qmckl_get_jastrow_cord_vector (const qmckl_context context,
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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assert (ctx != NULL);
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int32_t mask = 1 << 5;
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int32_t mask = 1 << 7;
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if ( (ctx->jastrow.uninitialized & mask) != 0) {
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return QMCKL_NOT_PROVIDED;
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@ -1243,7 +1370,7 @@ qmckl_get_jastrow_rescale_factor_ee (const qmckl_context context,
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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assert (ctx != NULL);
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int32_t mask = 1 << 6;
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int32_t mask = 1 << 8;
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if ( (ctx->jastrow.uninitialized & mask) != 0) {
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return QMCKL_NOT_PROVIDED;
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@ -1273,7 +1400,7 @@ qmckl_get_jastrow_rescale_factor_en (const qmckl_context context,
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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assert (ctx != NULL);
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int32_t mask = 1 << 7;
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int32_t mask = 1 << 9;
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if ( (ctx->jastrow.uninitialized & mask) != 0) {
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return QMCKL_NOT_PROVIDED;
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@ -1658,7 +1785,13 @@ assert(!qmckl_jastrow_provided(context));
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/* Set the data */
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rc = qmckl_check(context,
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qmckl_set_jastrow_ord_num(context, aord_num, bord_num, cord_num)
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qmckl_set_jastrow_aord_num(context, aord_num)
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);
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rc = qmckl_check(context,
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qmckl_set_jastrow_bord_num(context, bord_num)
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);
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rc = qmckl_check(context,
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qmckl_set_jastrow_cord_num(context, cord_num)
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);
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assert(rc == QMCKL_SUCCESS);
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rc = qmckl_check(context,
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@ -2986,7 +3119,6 @@ qmckl_exit_code qmckl_compute_factor_en (
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double* const factor_en );
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#+end_src
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*** Test
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#+begin_src python :results output :exports none :noweb yes
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import numpy as np
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