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Prepare polynomials for HPC
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org/qmckl_ao.org
168
org/qmckl_ao.org
@ -4060,8 +4060,45 @@ assert(0 == test_qmckl_ao_power(context));
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const int64_t ldv );
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#+end_src
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#+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_vgl_doc")
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#+RESULTS:
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#+begin_src c :tangle (eval h_func) :comments org
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qmckl_exit_code qmckl_ao_polynomial_vgl_doc (
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const qmckl_context context,
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const double* X,
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const double* R,
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const int32_t lmax,
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int64_t* n,
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int32_t* const L,
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const int64_t ldl,
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double* const VGL,
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const int64_t ldv );
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#+end_src
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#+begin_src c :tangle (eval c) :comments org
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qmckl_exit_code
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qmckl_ao_polynomial_vgl (const qmckl_context context,
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const double* X,
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const double* R,
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const int32_t lmax,
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int64_t* n,
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int32_t* const L,
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const int64_t ldl,
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double* const VGL,
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const int64_t ldv )
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{
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#ifdef HAVE_HPC
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//return qmckl_ao_polynomial_vgl_hpc (context, X, R, lmax, n, L, ldl, VGL, ldv);
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return qmckl_ao_polynomial_vgl_doc (context, X, R, lmax, n, L, ldl, VGL, ldv);
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#else
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return qmckl_ao_polynomial_vgl_doc (context, X, R, lmax, n, L, ldl, VGL, ldv);
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#endif
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}
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#+end_src
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#+begin_src f90 :tangle (eval f)
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integer function qmckl_ao_polynomial_vgl_f (context, &
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integer function qmckl_ao_polynomial_vgl_doc_f (context, &
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X, R, lmax, n, L, ldl, VGL, ldv) result(info)
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use qmckl
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implicit none
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@ -4187,14 +4224,14 @@ integer function qmckl_ao_polynomial_vgl_f (context, &
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info = QMCKL_SUCCESS
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end function qmckl_ao_polynomial_vgl_f
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end function qmckl_ao_polynomial_vgl_doc_f
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+CALL: generate_c_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_vgl_doc" )
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#+RESULTS:
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#+begin_src f90 :tangle (eval f) :comments org :exports none
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integer(c_int32_t) function qmckl_ao_polynomial_vgl &
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integer(c_int32_t) function qmckl_ao_polynomial_vgl_doc &
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(context, X, R, lmax, n, L, ldl, VGL, ldv) &
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bind(C) result(info)
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@ -4211,14 +4248,40 @@ end function qmckl_ao_polynomial_vgl_f
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real (c_double ) , intent(out) :: VGL(ldv,n)
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integer (c_int64_t) , intent(in) , value :: ldv
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integer(c_int32_t), external :: qmckl_ao_polynomial_vgl_f
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info = qmckl_ao_polynomial_vgl_f &
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integer(c_int32_t), external :: qmckl_ao_polynomial_vgl_doc_f
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info = qmckl_ao_polynomial_vgl_doc_f &
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(context, X, R, lmax, n, L, ldl, VGL, ldv)
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end function qmckl_ao_polynomial_vgl
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end function qmckl_ao_polynomial_vgl_doc
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#+end_src
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#+CALL: generate_f_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
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#+CALL: generate_f_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("FRetType"),fname="qmckl_ao_polynomial_vgl_doc" )
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#+RESULTS:
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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_ao_polynomial_vgl_doc &
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(context, X, R, lmax, n, L, ldl, VGL, ldv) &
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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) :: X(3)
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real (c_double ) , intent(in) :: R(3)
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integer (c_int32_t) , intent(in) , value :: lmax
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integer (c_int64_t) , intent(inout) :: n
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integer (c_int32_t) , intent(out) :: L(ldl,n)
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integer (c_int64_t) , intent(in) , value :: ldl
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real (c_double ) , intent(out) :: VGL(ldv,n)
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integer (c_int64_t) , intent(in) , value :: ldv
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end function qmckl_ao_polynomial_vgl_doc
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end interface
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#+end_src
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#+CALL: generate_f_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("FRetType"),fname="qmckl_ao_polynomial_vgl" )
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#+RESULTS:
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#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
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@ -4244,7 +4307,9 @@ end function qmckl_ao_polynomial_vgl_f
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end interface
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#+end_src
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#+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_transp_vgl")
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#+RESULTS:
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#+begin_src c :tangle (eval h_func) :comments org
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qmckl_exit_code qmckl_ao_polynomial_transp_vgl (
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const qmckl_context context,
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@ -4258,8 +4323,45 @@ end function qmckl_ao_polynomial_vgl_f
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const int64_t ldv );
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#+end_src
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#+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_transp_vgl_doc")
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#+RESULTS:
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#+begin_src c :tangle (eval h_func) :comments org
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qmckl_exit_code qmckl_ao_polynomial_transp_vgl_doc (
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const qmckl_context context,
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const double* X,
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const double* R,
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const int32_t lmax,
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int64_t* n,
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int32_t* const L,
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const int64_t ldl,
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double* const VGL,
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const int64_t ldv );
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#+end_src
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#+begin_src c :tangle (eval c) :comments org
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qmckl_exit_code
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qmckl_ao_polynomial_transp_vgl (const qmckl_context context,
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const double* X,
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const double* R,
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const int32_t lmax,
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int64_t* n,
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int32_t* const L,
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const int64_t ldl,
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double* const VGL,
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const int64_t ldv )
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{
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#ifdef HAVE_HPC
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//return qmckl_ao_polynomial_transp_vgl_hpc (context, X, R, lmax, n, L, ldl, VGL, ldv);
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return qmckl_ao_polynomial_transp_vgl_doc (context, X, R, lmax, n, L, ldl, VGL, ldv);
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#else
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return qmckl_ao_polynomial_transp_vgl_doc (context, X, R, lmax, n, L, ldl, VGL, ldv);
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#endif
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}
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#+end_src
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#+begin_src f90 :tangle (eval f)
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integer function qmckl_ao_polynomial_transp_vgl_f (context, &
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integer function qmckl_ao_polynomial_transp_vgl_doc_f (context, &
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X, R, lmax, n, L, ldl, VGL, ldv) result(info)
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use qmckl
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implicit none
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@ -4386,14 +4488,14 @@ integer function qmckl_ao_polynomial_transp_vgl_f (context, &
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info = QMCKL_SUCCESS
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end function qmckl_ao_polynomial_transp_vgl_f
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end function qmckl_ao_polynomial_transp_vgl_doc_f
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+CALL: generate_c_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_transp_vgl_doc")
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#+RESULTS:
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#+begin_src f90 :tangle (eval f) :comments org :exports none
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integer(c_int32_t) function qmckl_ao_polynomial_transp_vgl &
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integer(c_int32_t) function qmckl_ao_polynomial_transp_vgl_doc &
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(context, X, R, lmax, n, L, ldl, VGL, ldv) &
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bind(C) result(info)
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@ -4407,17 +4509,43 @@ end function qmckl_ao_polynomial_transp_vgl_f
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integer (c_int64_t) , intent(inout) :: n
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integer (c_int32_t) , intent(out) :: L(ldl,n)
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integer (c_int64_t) , intent(in) , value :: ldl
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real (c_double ) , intent(out) :: VGL(ldv,5)
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real (c_double ) , intent(out) :: VGL(ldv,n)
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integer (c_int64_t) , intent(in) , value :: ldv
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integer(c_int32_t), external :: qmckl_ao_polynomial_transp_vgl_f
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info = qmckl_ao_polynomial_transp_vgl_f &
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integer(c_int32_t), external :: qmckl_ao_polynomial_transp_vgl_doc_f
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info = qmckl_ao_polynomial_transp_vgl_doc_f &
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(context, X, R, lmax, n, L, ldl, VGL, ldv)
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end function qmckl_ao_polynomial_transp_vgl
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end function qmckl_ao_polynomial_transp_vgl_doc
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#+end_src
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#+CALL: generate_f_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
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#+CALL: generate_f_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("FRetType"),fname="qmckl_ao_polynomial_transp_vgl_doc")
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#+RESULTS:
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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_ao_polynomial_transp_vgl_doc &
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(context, X, R, lmax, n, L, ldl, VGL, ldv) &
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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) :: X(3)
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real (c_double ) , intent(in) :: R(3)
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integer (c_int32_t) , intent(in) , value :: lmax
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integer (c_int64_t) , intent(inout) :: n
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integer (c_int32_t) , intent(out) :: L(ldl,n)
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integer (c_int64_t) , intent(in) , value :: ldl
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real (c_double ) , intent(out) :: VGL(ldv,n)
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integer (c_int64_t) , intent(in) , value :: ldv
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end function qmckl_ao_polynomial_transp_vgl_doc
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end interface
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#+end_src
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#+CALL: generate_f_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("FRetType"),fname="qmckl_ao_polynomial_transp_vgl")
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#+RESULTS:
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#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
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@ -4436,7 +4564,7 @@ end function qmckl_ao_polynomial_transp_vgl_f
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integer (c_int64_t) , intent(inout) :: n
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integer (c_int32_t) , intent(out) :: L(ldl,n)
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integer (c_int64_t) , intent(in) , value :: ldl
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real (c_double ) , intent(out) :: VGL(ldv,5)
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real (c_double ) , intent(out) :: VGL(ldv,n)
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integer (c_int64_t) , intent(in) , value :: ldv
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end function qmckl_ao_polynomial_transp_vgl
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@ -4602,7 +4730,7 @@ integer function qmckl_compute_ao_vgl_doc_f(context, &
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integer :: lstart(0:20)
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double precision :: x, y, z, r2
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double precision :: cutoff
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integer, external :: qmckl_ao_polynomial_vgl_f
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integer, external :: qmckl_ao_polynomial_vgl_doc_f
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double precision, allocatable :: poly_vgl(:,:)
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integer , allocatable :: powers(:,:), ao_index(:)
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@ -4650,7 +4778,7 @@ integer function qmckl_compute_ao_vgl_doc_f(context, &
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end if
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! Compute polynomials
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info = qmckl_ao_polynomial_vgl_f(context, e_coord, n_coord, &
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info = qmckl_ao_polynomial_vgl_doc_f(context, e_coord, n_coord, &
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nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, &
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poly_vgl, 5_8)
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