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Cleaning Fortran
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@ -86,7 +86,7 @@ int main() {
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const double* B,
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const int64_t ldb,
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double* const C,
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const int64_t ldc );
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const int64_t ldc );
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#+end_src
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#+begin_src f90 :tangle (eval f)
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@ -231,21 +231,21 @@ end function qmckl_distance_sq
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This function is more efficient when ~A~ and ~B~ are
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transposed.
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#+CALL: generate_f_interface(table=qmckl_distance_sq_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
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#+CALL: generate_f_interface(table=qmckl_distance_sq_args,fname=get_value("Name"))
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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_distance_sq &
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integer(qmckl_exit_code) function qmckl_distance_sq &
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(context, transa, transb, m, n, A, lda, B, ldb, C, ldc) &
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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 :: transa
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character(c_char) , intent(in) , value :: transb
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integer (qmckl_context), intent(in) , value :: context
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character(c_char ) , intent(in) , value :: transa
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character(c_char ) , intent(in) , value :: transb
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integer (c_int64_t) , intent(in) , value :: m
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integer (c_int64_t) , intent(in) , value :: n
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real (c_double ) , intent(in) :: A(lda,*)
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@ -462,25 +462,29 @@ end function test_qmckl_distance_sq
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const double* B,
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const int64_t ldb,
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double* const C,
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const int64_t ldc );
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const int64_t ldc );
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#+end_src
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*** Source
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#+begin_src f90 :tangle (eval f)
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integer function qmckl_distance_f(context, transa, transb, m, n, &
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function qmckl_distance(context, transa, transb, m, n, &
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A, LDA, B, LDB, C, LDC) &
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result(info)
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use qmckl
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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use qmckl_constants
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implicit none
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integer(qmckl_context) , intent(in) :: context
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character , intent(in) :: transa, transb
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integer*8 , intent(in) :: m, n
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integer*8 , intent(in) :: lda
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real*8 , intent(in) :: A(lda,*)
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integer*8 , intent(in) :: ldb
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real*8 , intent(in) :: B(ldb,*)
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integer*8 , intent(in) :: ldc
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real*8 , intent(out) :: C(ldc,*)
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integer(qmckl_context), intent(in), value :: context
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character(c_char) , intent(in) , value :: transa
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character(c_char) , intent(in) , value :: transb
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integer (c_int64_t) , intent(in) , value :: m
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integer (c_int64_t) , intent(in) , value :: n
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real (c_double ) , intent(in) :: A(lda,*)
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integer (c_int64_t) , intent(in) , value :: lda
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real (c_double ) , intent(in) :: B(ldb,*)
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integer (c_int64_t) , intent(in) , value :: ldb
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real (c_double ) , intent(out) :: C(ldc,n)
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integer (c_int64_t) , intent(in) , value :: ldc
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integer (qmckl_exit_code) :: info
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integer*8 :: i,j
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real*8 :: x, y, z
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@ -605,60 +609,24 @@ integer function qmckl_distance_f(context, transa, transb, m, n, &
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end select
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end function qmckl_distance_f
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end function qmckl_distance
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#+end_src
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*** Performance
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This function is more efficient when ~A~ and ~B~ are transposed.
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** C interface :noexport:
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#+CALL: generate_c_interface(table=qmckl_distance_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
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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_distance &
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(context, transa, transb, m, n, A, lda, B, ldb, C, ldc) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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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 :: transa
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character(c_char) , intent(in) , value :: transb
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integer (c_int64_t) , intent(in) , value :: m
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integer (c_int64_t) , intent(in) , value :: n
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real (c_double ) , intent(in) :: A(lda,*)
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integer (c_int64_t) , intent(in) , value :: lda
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real (c_double ) , intent(in) :: B(ldb,*)
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integer (c_int64_t) , intent(in) , value :: ldb
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real (c_double ) , intent(out) :: C(ldc,n)
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integer (c_int64_t) , intent(in) , value :: ldc
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integer(c_int32_t), external :: qmckl_distance_f
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info = qmckl_distance_f &
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(context, transa, transb, m, n, A, lda, B, ldb, C, ldc)
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end function qmckl_distance
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#+end_src
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#+CALL: generate_f_interface(table=qmckl_distance_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
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#+CALL: generate_f_interface(table=qmckl_distance_args,fname="qmckl_distance")
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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_distance &
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integer(qmckl_exit_code) function qmckl_distance &
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(context, transa, transb, m, n, A, lda, B, ldb, C, ldc) &
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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 :: transa
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character(c_char) , intent(in) , value :: transb
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integer (qmckl_context), intent(in) , value :: context
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character(c_char ) , intent(in) , value :: transa
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character(c_char ) , intent(in) , value :: transb
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integer (c_int64_t) , intent(in) , value :: m
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integer (c_int64_t) , intent(in) , value :: n
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real (c_double ) , intent(in) :: A(lda,*)
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@ -672,6 +640,10 @@ end function qmckl_distance_f
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end interface
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#+end_src
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*** Performance
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This function is more efficient when ~A~ and ~B~ are transposed.
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*** Test :noexport:
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#+begin_src f90 :tangle (eval f_test)
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@ -886,26 +858,30 @@ end function test_qmckl_dist
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const int64_t ldb,
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double* const C,
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const int64_t ldc,
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const double rescale_factor_kappa );
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const double rescale_factor_kappa );
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#+end_src
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*** Source
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#+begin_src f90 :tangle (eval f)
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integer function qmckl_distance_rescaled_f(context, transa, transb, m, n, &
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function qmckl_distance_rescaled(context, transa, transb, m, n, &
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A, LDA, B, LDB, C, LDC, rescale_factor_kappa) &
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result(info)
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use qmckl
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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use qmckl_constants
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implicit none
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integer(qmckl_context) , intent(in) :: context
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character , intent(in) :: transa, transb
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integer*8 , intent(in) :: m, n
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integer*8 , intent(in) :: lda
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real*8 , intent(in) :: A(lda,*)
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integer*8 , intent(in) :: ldb
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real*8 , intent(in) :: B(ldb,*)
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integer*8 , intent(in) :: ldc
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real*8 , intent(out) :: C(ldc,*)
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real*8 , intent(in) :: rescale_factor_kappa
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integer (qmckl_context), intent(in) , value :: context
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character(c_char ) , intent(in) , value :: transa
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character(c_char ) , intent(in) , value :: transb
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integer (c_int64_t) , intent(in) , value :: m
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integer (c_int64_t) , intent(in) , value :: n
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real (c_double ) , intent(in) :: A(lda,*)
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integer (c_int64_t) , intent(in) , value :: lda
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real (c_double ) , intent(in) :: B(ldb,*)
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integer (c_int64_t) , intent(in) , value :: ldb
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real (c_double ) , intent(out) :: C(ldc,n)
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integer (c_int64_t) , intent(in) , value :: ldc
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real (c_double ) , intent(in) , value :: rescale_factor_kappa
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integer(qmckl_exit_code) :: info
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integer*8 :: i,j
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real*8 :: x, y, z, dist, rescale_factor_kappa_inv
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@ -1032,7 +1008,7 @@ integer function qmckl_distance_rescaled_f(context, transa, transb, m, n, &
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end select
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end function qmckl_distance_rescaled_f
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end function qmckl_distance_rescaled
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#+end_src
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*** Performance
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@ -1041,52 +1017,21 @@ end function qmckl_distance_rescaled_f
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** C interface :noexport:
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#+CALL: generate_c_interface(table=qmckl_distance_rescaled_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
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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_distance_rescaled &
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(context, transa, transb, m, n, A, lda, B, ldb, C, ldc, rescale_factor_kappa) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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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 :: transa
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character(c_char) , intent(in) , value :: transb
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integer (c_int64_t) , intent(in) , value :: m
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integer (c_int64_t) , intent(in) , value :: n
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real (c_double ) , intent(in) :: A(lda,*)
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integer (c_int64_t) , intent(in) , value :: lda
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real (c_double ) , intent(in) :: B(ldb,*)
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integer (c_int64_t) , intent(in) , value :: ldb
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real (c_double ) , intent(out) :: C(ldc,n)
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integer (c_int64_t) , intent(in) , value :: ldc
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real (c_double ) , intent(in) , value :: rescale_factor_kappa
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integer(c_int32_t), external :: qmckl_distance_rescaled_f
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info = qmckl_distance_rescaled_f &
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(context, transa, transb, m, n, A, lda, B, ldb, C, ldc, rescale_factor_kappa)
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end function qmckl_distance_rescaled
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#+end_src
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#+CALL: generate_f_interface(table=qmckl_distance_rescaled_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
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#+CALL: generate_f_interface(table=qmckl_distance_rescaled_args,fname="qmckl_distance_rescaled")
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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_distance_rescaled &
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integer(qmckl_exit_code) function qmckl_distance_rescaled &
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(context, transa, transb, m, n, A, lda, B, ldb, C, ldc, rescale_factor_kappa) &
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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 :: transa
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character(c_char) , intent(in) , value :: transb
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integer (qmckl_context), intent(in) , value :: context
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character(c_char ) , intent(in) , value :: transa
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character(c_char ) , intent(in) , value :: transb
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integer (c_int64_t) , intent(in) , value :: m
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integer (c_int64_t) , intent(in) , value :: n
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real (c_double ) , intent(in) :: A(lda,*)
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@ -1345,7 +1290,7 @@ end function test_qmckl_dist_rescaled
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| ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ |
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| ~B~ | ~double[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ |
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| ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ |
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| ~C~ | ~double[4][n][ldc]~ | out | Array containing the $4 \times m \times n$ matrix $C$ |
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| ~C~ | ~double[n][ldc][4]~ | out | Array containing the $4 \times m \times n$ matrix $C$ |
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| ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ |
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| ~rescale_factor_kappa~ | ~double~ | in | Factor for calculating rescaled distances derivatives |
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@ -1383,21 +1328,26 @@ end function test_qmckl_dist_rescaled
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#+end_src
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#+begin_src f90 :tangle (eval f)
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integer function qmckl_distance_rescaled_gl_f(context, transa, transb, m, n, &
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function qmckl_distance_rescaled_gl(context, transa, transb, m, n, &
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A, LDA, B, LDB, C, LDC, rescale_factor_kappa) &
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result(info)
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use qmckl
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bind(C) result(info)
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use qmckl_constants
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use, intrinsic :: iso_c_binding
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implicit none
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integer(qmckl_context) , intent(in) :: context
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character , intent(in) :: transa, transb
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integer*8 , intent(in) :: m, n
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integer*8 , intent(in) :: lda
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real*8 , intent(in) :: A(lda,*)
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integer*8 , intent(in) :: ldb
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real*8 , intent(in) :: B(ldb,*)
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integer*8 , intent(in) :: ldc
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real*8 , intent(out) :: C(4,ldc,*)
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real*8 , intent(in) :: rescale_factor_kappa
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integer(qmckl_exit_code) :: info
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integer (qmckl_context), intent(in) , value :: context
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character(c_char ) , intent(in) , value :: transa
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character(c_char ) , intent(in) , value :: transb
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integer (c_int64_t) , intent(in) , value :: m
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integer (c_int64_t) , intent(in) , value :: n
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real (c_double ) , intent(in) :: A(lda,*)
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integer (c_int64_t) , intent(in) , value :: lda
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real (c_double ) , intent(in) :: B(ldb,*)
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integer (c_int64_t) , intent(in) , value :: ldb
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real (c_double ) , intent(out) :: C(4,ldc,n)
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integer (c_int64_t) , intent(in) , value :: ldc
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real (c_double ) , intent(in) , value :: rescale_factor_kappa
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integer*8 :: i,j
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real*8 :: x, y, z, dist, dist_inv
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@ -1483,7 +1433,7 @@ integer function qmckl_distance_rescaled_gl_f(context, transa, transb, m, n, &
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dist = dsqrt(x*x + y*y + z*z)
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! Avoid floating-point exception
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if (dist == 0.d0) then
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dist = 69.d0/rescale_factor_kappa
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dist = 69.d0/rescale_factor_kappa
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endif
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dist_inv = 1.0d0/dist
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rij = dexp(-rescale_factor_kappa * dist)
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@ -1504,7 +1454,7 @@ integer function qmckl_distance_rescaled_gl_f(context, transa, transb, m, n, &
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dist = dsqrt(x*x + y*y + z*z)
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! Avoid floating-point exception
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if (dist == 0.d0) then
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dist = 69.d0/rescale_factor_kappa
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dist = 69.d0/rescale_factor_kappa
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endif
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dist_inv = 1.0d0/dist
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rij = dexp(-rescale_factor_kappa * dist)
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@ -1525,7 +1475,7 @@ integer function qmckl_distance_rescaled_gl_f(context, transa, transb, m, n, &
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dist = dsqrt(x*x + y*y + z*z)
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! Avoid floating-point exception
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if (dist == 0.d0) then
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dist = 69.d0/rescale_factor_kappa
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dist = 69.d0/rescale_factor_kappa
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endif
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dist_inv = 1.0d0/dist
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rij = dexp(-rescale_factor_kappa * dist)
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@ -1546,7 +1496,7 @@ integer function qmckl_distance_rescaled_gl_f(context, transa, transb, m, n, &
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dist = dsqrt(x*x + y*y + z*z)
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! Avoid floating-point exception
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if (dist == 0.d0) then
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dist = 69.d0/rescale_factor_kappa
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dist = 69.d0/rescale_factor_kappa
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endif
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dist_inv = 1.0d0/dist
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rij = dexp(-rescale_factor_kappa * dist)
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@ -1559,64 +1509,34 @@ integer function qmckl_distance_rescaled_gl_f(context, transa, transb, m, n, &
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end select
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end function qmckl_distance_rescaled_gl_f
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end function qmckl_distance_rescaled_gl
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#+end_src
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This function is more efficient when ~A~ and ~B~ are transposed.
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#+CALL: generate_c_interface(table=qmckl_distance_rescaled_gl_args,fname=get_value("Name"))
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#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_distance_rescaled_gl &
|
||||
(context, transa, transb, m, n, A, lda, B, ldb, C, ldc, rescale_factor_kappa) &
|
||||
bind(C) result(info)
|
||||
|
||||
use, intrinsic :: iso_c_binding
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
character(c_char) , intent(in) , value :: transa
|
||||
character(c_char) , intent(in) , value :: transb
|
||||
integer (c_int64_t) , intent(in) , value :: m
|
||||
integer (c_int64_t) , intent(in) , value :: n
|
||||
real (c_double ) , intent(in) :: A(lda,*)
|
||||
integer (c_int64_t) , intent(in) , value :: lda
|
||||
real (c_double ) , intent(in) :: B(ldb,*)
|
||||
integer (c_int64_t) , intent(in) , value :: ldb
|
||||
real (c_double ) , intent(out) :: C(ldc,n,4)
|
||||
integer (c_int64_t) , intent(in) , value :: ldc
|
||||
real (c_double ) , intent(in) , value :: rescale_factor_kappa
|
||||
|
||||
integer(c_int32_t), external :: qmckl_distance_rescaled_gl_f
|
||||
info = qmckl_distance_rescaled_gl_f &
|
||||
(context, transa, transb, m, n, A, lda, B, ldb, C, ldc, rescale_factor_kappa)
|
||||
|
||||
end function qmckl_distance_rescaled_gl
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_f_interface(table=qmckl_distance_rescaled_gl_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
|
||||
interface
|
||||
integer(c_int32_t) function qmckl_distance_rescaled_gl &
|
||||
integer(qmckl_exit_code) function qmckl_distance_rescaled_gl &
|
||||
(context, transa, transb, m, n, A, lda, B, ldb, C, ldc, rescale_factor_kappa) &
|
||||
bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
import
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
character(c_char) , intent(in) , value :: transa
|
||||
character(c_char) , intent(in) , value :: transb
|
||||
integer (qmckl_context), intent(in) , value :: context
|
||||
character(c_char ) , intent(in) , value :: transa
|
||||
character(c_char ) , intent(in) , value :: transb
|
||||
integer (c_int64_t) , intent(in) , value :: m
|
||||
integer (c_int64_t) , intent(in) , value :: n
|
||||
real (c_double ) , intent(in) :: A(lda,*)
|
||||
integer (c_int64_t) , intent(in) , value :: lda
|
||||
real (c_double ) , intent(in) :: B(ldb,*)
|
||||
integer (c_int64_t) , intent(in) , value :: ldb
|
||||
real (c_double ) , intent(out) :: C(ldc,n,4)
|
||||
real (c_double ) , intent(out) :: C(4,ldc,n)
|
||||
integer (c_int64_t) , intent(in) , value :: ldc
|
||||
real (c_double ) , intent(in) , value :: rescale_factor_kappa
|
||||
|
||||
|
|
|
|||
|
|
@ -35,10 +35,10 @@
|
|||
*** Fortran-C type conversions
|
||||
|
||||
#+NAME:f_of_c
|
||||
#+BEGIN_SRC python :var table=test :var rettyp="integer" :var fname=[] :results value :noweb yes :wrap "src f90 :tangle (eval f) :comments org :exports none"
|
||||
#+BEGIN_SRC python :var table=test :var rettyp="qmckl_exit_code" :var fname=[] :results value :noweb yes :wrap "src f90 :tangle (eval f) :comments org :exports none"
|
||||
f_of_c_d = { '' : ''
|
||||
, 'qmckl_context' : 'integer (c_int64_t)'
|
||||
, 'qmckl_exit_code' : 'integer (c_int32_t)'
|
||||
, 'qmckl_context' : 'integer (qmckl_context)'
|
||||
, 'qmckl_exit_code' : 'integer (qmckl_exit_code)'
|
||||
, 'bool' : 'logical*8'
|
||||
, 'int32_t' : 'integer (c_int32_t)'
|
||||
, 'int64_t' : 'integer (c_int64_t)'
|
||||
|
|
@ -53,8 +53,8 @@ f_of_c_d = { '' : ''
|
|||
#+NAME:c_of_f
|
||||
#+BEGIN_SRC python :var table=test :var rettyp="integer" :var fname=[] :results value :noweb yes :wrap "src f90 :tangle (eval f) :comments org :exports none"
|
||||
ctypeid_d = { '' : ''
|
||||
, 'qmckl_context' : 'integer(c_int64_t)'
|
||||
, 'qmckl_exit_code' : 'integer(c_int32_t)'
|
||||
, 'qmckl_context' : 'integer(qmckl_context)'
|
||||
, 'qmckl_exit_code' : 'integer(qmckl_exit_code)'
|
||||
, 'integer' : 'integer(c_int32_t)'
|
||||
, 'integer*8' : 'integer(c_int64_t)'
|
||||
, 'real' : 'real(c_float)'
|
||||
|
|
@ -164,7 +164,7 @@ return template
|
|||
*** Generates a C interface to the Fortran function
|
||||
|
||||
#+NAME: generate_c_interface
|
||||
#+BEGIN_SRC python :var table=[] :var rettyp="integer" :var fname=[] :results value :noweb yes :wrap "src f90 :tangle (eval f) :comments org :exports none"
|
||||
#+BEGIN_SRC python :var table=[] :var rettyp="qmckl_exit_code" :var fname=[] :results value :noweb yes :wrap "src f90 :tangle (eval f) :comments org :exports none"
|
||||
<<c_of_f>>
|
||||
<<f_of_c>>
|
||||
<<parse_table>>
|
||||
|
|
@ -220,7 +220,7 @@ return results
|
|||
*** Generates a Fortran interface to the C function
|
||||
|
||||
#+NAME: generate_f_interface
|
||||
#+BEGIN_SRC python :var table=test :var rettyp="integer" :var fname=[] :results value :noweb yes :wrap "src f90 :tangle (eval fh_func) :comments org :exports none"
|
||||
#+BEGIN_SRC python :var table=test :var rettyp="qmckl_exit_code" :var fname=[] :results value :noweb yes :wrap "src f90 :tangle (eval fh_func) :comments org :exports none"
|
||||
<<c_of_f>>
|
||||
<<f_of_c>>
|
||||
<<parse_table>>
|
||||
|
|
@ -269,7 +269,7 @@ return results
|
|||
#+END_SRC
|
||||
|
||||
#+NAME: generate_private_f_interface
|
||||
#+BEGIN_SRC python :var table=test :var rettyp="integer" :var fname=[] :results value :noweb yes :wrap "src f90 :tangle (eval fh_private_func) :comments org :exports none"
|
||||
#+BEGIN_SRC python :var table=test :var rettyp="qmckl_exit_code" :var fname=[] :results value :noweb yes :wrap "src f90 :tangle (eval fh_private_func) :comments org :exports none"
|
||||
<<c_of_f>>
|
||||
<<f_of_c>>
|
||||
<<parse_table>>
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user