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Merge branch 'master' of github.com:TREX-CoE/qmckl
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commit
bd86faf1a6
125
org/qmckl_ao.org
125
org/qmckl_ao.org
@ -1033,7 +1033,130 @@ qmckl_exit_code qmckl_finalize_basis(qmckl_context context) {
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}
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#+end_src
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** TODO Fortran interfaces
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** Fortran interfaces
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#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
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interface
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integer(c_int32_t) function qmckl_set_ao_basis_type (context, t) &
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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 (c_int64_t) , intent(in) , value :: context
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character(c_char) , intent(in) , value :: t
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end function
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end interface
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interface
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integer(c_int32_t) function qmckl_set_ao_basis_shell_num(context, num) &
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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 (c_int64_t) , intent(in) , value :: context
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integer (c_int64_t) , intent(in) , value :: num
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end function
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end interface
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interface
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integer(c_int32_t) function qmckl_set_ao_basis_prim_num(context, num) &
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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 (c_int64_t) , intent(in) , value :: context
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integer (c_int64_t) , intent(in) , value :: num
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end function
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end interface
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interface
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integer(c_int32_t) function qmckl_set_ao_basis_nucleus_index(context, idx) &
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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 (c_int64_t) , intent(in) , value :: context
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integer (c_int64_t) , intent(in) :: idx(*)
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end function
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end interface
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interface
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integer(c_int32_t) function qmckl_set_ao_basis_nucleus_shell_num(context,shell_num) &
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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 (c_int64_t) , intent(in) , value :: context
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integer (c_int64_t) , intent(in) :: shell_num(*)
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end function
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end interface
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interface
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integer(c_int32_t) function qmckl_set_ao_basis_nucleus_shell_ang_mom(context,shell_ang_mom) &
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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 (c_int64_t) , intent(in) , value :: context
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integer (c_int32_t) , intent(in) :: shell_ang_mom(*)
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end function
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end interface
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interface
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integer(c_int32_t) function qmckl_set_ao_basis_nucleus_shell_prim_num(context,shell_prim_num) &
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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 (c_int64_t) , intent(in) , value :: context
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integer (c_int64_t) , intent(in) :: shell_prim_num(*)
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end function
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end interface
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interface
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integer(c_int32_t) function qmckl_set_ao_basis_nucleus_shell_prim_index(context,shell_prim_index) &
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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 (c_int64_t) , intent(in) , value :: context
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integer (c_int64_t) , intent(in) :: shell_prim_index(*)
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end function
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end interface
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interface
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integer(c_int32_t) function qmckl_set_ao_basis_nucleus_shell_factor(context,shell_factor) &
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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 (c_int64_t) , intent(in) , value :: context
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real (c_double) , intent(in) :: shell_factor(*)
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end function
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end interface
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interface
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integer(c_int32_t) function qmckl_set_ao_basis_nucleus_exponent(context,exponent) &
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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 (c_int64_t) , intent(in) , value :: context
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real (c_double) , intent(in) :: exponent(*)
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end function
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end interface
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interface
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integer(c_int32_t) function qmckl_set_ao_basis_nucleus_coefficient(context,coefficient) &
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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 (c_int64_t) , intent(in) , value :: context
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real (c_double) , intent(in) :: coefficient(*)
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end function
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end interface
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interface
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integer(c_int32_t) function qmckl_set_ao_basis_nucleus_prim_factor(context,prim_factor) &
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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 (c_int64_t) , intent(in) , value :: context
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real (c_double) , intent(in) :: prim_factor(*)
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end function
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end interface
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#+end_src
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** Test :noexport:
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@ -102,10 +102,10 @@ typedef struct qmckl_nucleus_struct {
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Some values are initialized by default, and are not concerned by
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this mechanism.
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#+begin_src c :comments org :tangle (eval h_private_func)
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#+begin_src c :comments org :tangle (eval h_private_func)
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qmckl_exit_code qmckl_init_nucleus(qmckl_context context);
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#+end_src
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#+begin_src c :comments org :tangle (eval c)
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qmckl_exit_code qmckl_init_nucleus(qmckl_context context) {
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@ -124,11 +124,11 @@ qmckl_exit_code qmckl_init_nucleus(qmckl_context context) {
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return QMCKL_SUCCESS;
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}
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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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qmckl_exit_code qmckl_get_nucleus_num (const qmckl_context context, int64_t* const num);
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qmckl_exit_code qmckl_get_nucleus_charge (const qmckl_context context, double* const charge);
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@ -244,11 +244,11 @@ qmckl_get_nucleus_rescale_factor (const qmckl_context context,
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qmckl_exit_code
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qmckl_get_nucleus_coord (const qmckl_context context, const char transp, double* const coord) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_INVALID_CONTEXT;
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}
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if (transp != 'N' && transp != 'T') {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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@ -331,6 +331,40 @@ qmckl_exit_code qmckl_set_nucleus_coord (qmckl_context context, const char tra
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qmckl_exit_code qmckl_set_nucleus_rescale_factor (qmckl_context context, const double rescale_factor_kappa);
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#+end_src
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#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
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interface
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integer(c_int32_t) function qmckl_set_nucleus_num(context, num) &
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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 (c_int64_t) , intent(in) , value :: context
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integer (c_int64_t) , intent(in) , value :: num
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end function
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end interface
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interface
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integer(c_int32_t) function qmckl_set_nucleus_charge(context, charge) &
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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 (c_int64_t) , intent(in) , value :: context
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real (c_double) , intent(in) :: charge(*)
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end function
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end interface
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interface
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integer(c_int32_t) function qmckl_set_nucleus_coord(context, transp, coord) &
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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 (c_int64_t) , intent(in) , value :: context
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character(c_char) , intent(in) , value :: transp
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real (c_double) , intent(in) :: coord(*)
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end function
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end interface
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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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@ -415,7 +449,7 @@ qmckl_set_nucleus_charge(qmckl_context context, const double* charge) {
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<<post2>>
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}
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#+end_src
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The following function sets the rescale parameter for the nuclear distances.
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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@ -488,7 +522,7 @@ qmckl_set_nucleus_coord(qmckl_context context, const char transp, const double*
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const int64_t nucl_num = chbrclf_nucl_num;
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const double* nucl_charge = chbrclf_charge;
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const double* nucl_coord = &(chbrclf_nucl_coord[0][0]);
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const double nucl_rescale_factor_kappa = 2.0;
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const double nucl_rescale_factor_kappa = 2.0;
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/* --- */
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@ -561,7 +595,7 @@ for (size_t i=0 ; i<nucl_num ; ++i) {
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}
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assert(qmckl_nucleus_provided(context));
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#+end_src
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* Computation
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The computed data is stored in the context so that it can be reused
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@ -573,7 +607,7 @@ assert(qmckl_nucleus_provided(context));
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current date is stored.
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** Nucleus-nucleus distances
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*** Get
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#+begin_src c :comments org :tangle (eval h_func) :noweb yes
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@ -601,6 +635,19 @@ qmckl_exit_code qmckl_get_nucleus_nn_distance(qmckl_context context, double* dis
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}
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#+end_src
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#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
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interface
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integer(c_int32_t) function qmckl_get_nucleus_nn_distance(context, distance) &
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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 (c_int64_t) , intent(in) , value :: context
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real (c_double ) , intent(out) :: distance(*)
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end function
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end interface
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#+end_src
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*** Provide :noexport:
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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@ -917,7 +964,7 @@ qmckl_exit_code qmckl_compute_nn_distance_rescaled (
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\]
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*** Get
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#+begin_src c :comments org :tangle (eval h_func) :noweb yes
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qmckl_exit_code qmckl_get_nucleus_repulsion(qmckl_context context, double* energy);
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#+end_src
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@ -942,6 +989,19 @@ qmckl_exit_code qmckl_get_nucleus_repulsion(qmckl_context context, double* energ
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}
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#+end_src
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#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
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interface
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integer(c_int32_t) function qmckl_get_nucleus_repulsion(context, energy) &
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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 (c_int64_t) , intent(in) , value :: context
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real (c_double ) , intent(out) :: energy
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end function
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end interface
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#+end_src
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*** Provide :noexport:
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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