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Cleaning Fortran
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org/qmckl_ao.org
674
org/qmckl_ao.org
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@ -3346,15 +3346,18 @@ qmckl_ao_gaussian_vgl(const qmckl_context context,
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#+end_src
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#+begin_src f90 :tangle (eval f)
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integer function qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv) result(info)
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use qmckl
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function qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv) &
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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*8 , intent(in) :: context
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double precision , intent(in) :: X(3), R(3)
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integer*8 , intent(in) :: n
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double precision , intent(in) :: A(n)
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double precision , intent(out) :: VGL(ldv,5)
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integer*8 , intent(in) :: ldv
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integer (qmckl_context) , intent(in) , value :: context
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real (c_double) , intent(in) :: X(3), R(3)
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integer (c_int64_t) , intent(in) , value :: n
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real (c_double) , intent(in) :: A(n)
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real (c_double) , intent(out) :: VGL(ldv,5)
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integer (c_int64_t) , intent(in) , value :: ldv
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integer (qmckl_exit_code) :: info
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integer*8 :: i,j
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double precision :: Y(3), r2, t, u, v
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@ -3405,36 +3408,21 @@ integer function qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv) result(i
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VGL(i,5) = (t * A(i) - 6.d0) * VGL(i,5)
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end do
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end function qmckl_ao_gaussian_vgl_f
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#+end_src
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#+begin_src f90 :tangle (eval f) :exports none
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integer(c_int32_t) function qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv) &
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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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real (c_double) , intent(in) :: X(3), R(3)
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integer (c_int64_t) , intent(in) , value :: n
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real (c_double) , intent(in) :: A(n)
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real (c_double) , intent(out) :: VGL(ldv,5)
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integer (c_int64_t) , intent(in) , value :: ldv
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integer, external :: qmckl_ao_gaussian_vgl_f
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info = qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv)
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end function qmckl_ao_gaussian_vgl
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#+end_src
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#+begin_src f90 :tangle (eval fh_func) :exports none
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interface
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integer(c_int32_t) function qmckl_ao_gaussian_vgl(context, &
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X, R, n, A, VGL, ldv) bind(C)
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function qmckl_ao_gaussian_vgl(context, &
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X, R, n, A, VGL, ldv) bind(C) result(info)
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use, intrinsic :: iso_c_binding
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integer (c_int64_t) , intent(in) , value :: context
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use qmckl_constants
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integer (qmckl_context) , intent(in) , value :: context
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integer (c_int64_t) , intent(in) , value :: ldv
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integer (c_int64_t) , intent(in) , value :: n
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real (c_double) , intent(in) :: X(3), R(3), A(n)
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real (c_double) , intent(out) :: VGL(ldv,5)
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integer(qmckl_exit_code) :: info
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end function qmckl_ao_gaussian_vgl
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end interface
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#+end_src
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@ -3442,11 +3430,12 @@ end function qmckl_ao_gaussian_vgl
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*** Test :noexport:
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#+begin_src f90 :tangle (eval f_test)
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integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C)
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function test_qmckl_ao_gaussian_vgl(context) bind(C)
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use qmckl
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implicit none
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integer(c_int64_t), intent(in), value :: context
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integer(qmckl_context), intent(in), value :: context
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integer(qmckl_exit_code) :: test_qmckl_ao_gaussian_vgl
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integer*8 :: n, ldv, j, i
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double precision :: X(3), R(3), Y(3), r2, z
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@ -3558,7 +3547,7 @@ assert(0 == test_qmckl_ao_gaussian_vgl(context));
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| ~prim_num~ | ~int64_t~ | in | Number of primitives |
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| ~point_num~ | ~int64_t~ | in | Number of points considered |
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| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
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| ~nucleus_prim_index~ | ~int64_t[nucl_num]~ | in | Index of the 1st primitive of each nucleus |
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| ~nucleus_prim_index~ | ~int64_t[nucl_num+1]~ | in | Index of the 1st primitive of each nucleus |
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| ~coord~ | ~double[3][point_num]~ | in | Coordinates |
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| ~nucl_coord~ | ~double[3][nucl_num]~ | in | Nuclear coordinates |
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| ~expo~ | ~double[prim_num]~ | in | Exponents of the primitives |
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@ -3582,23 +3571,24 @@ assert(0 == test_qmckl_ao_gaussian_vgl(context));
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f( &
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context, prim_num, point_num, nucl_num, &
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nucleus_prim_index, coord, nucl_coord, &
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expo, primitive_vgl) &
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result(info)
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function qmckl_compute_ao_basis_primitive_gaussian_vgl &
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(context, prim_num, point_num, nucl_num, nucleus_prim_index, coord, nucl_coord, expo, primitive_vgl) &
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bind(C) result(info)
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use qmckl
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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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integer*8 , intent(in) :: prim_num
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integer*8 , intent(in) :: nucl_num
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integer*8 , intent(in) :: point_num
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integer*8 , intent(in) :: nucleus_prim_index(nucl_num+1)
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double precision , intent(in) :: coord(point_num,3)
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double precision , intent(in) :: nucl_coord(nucl_num,3)
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double precision , intent(in) :: expo(prim_num)
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double precision , intent(out) :: primitive_vgl(prim_num,5,point_num)
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integer (qmckl_context), intent(in) , value :: context
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integer (c_int64_t) , intent(in) , value :: prim_num
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integer (c_int64_t) , intent(in) , value :: point_num
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integer (c_int64_t) , intent(in) , value :: nucl_num
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integer (c_int64_t) , intent(in) :: nucleus_prim_index(nucl_num+1)
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real (c_double ) , intent(in) :: coord(point_num,3)
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real (c_double ) , intent(in) :: nucl_coord(nucl_num,3)
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real (c_double ) , intent(in) :: expo(prim_num)
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real (c_double ) , intent(out) :: primitive_vgl(prim_num,5,point_num)
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integer(qmckl_exit_code) :: info
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integer*8 :: inucl, iprim, ipoint
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double precision :: x, y, z, two_a, ar2, r2, v, cutoff
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@ -3633,53 +3623,10 @@ integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f( &
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end do
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end do
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end function qmckl_compute_ao_basis_primitive_gaussian_vgl_f
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_ao_basis_primitive_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_basis_primitive_gaussian_vgl"))
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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_compute_ao_basis_primitive_gaussian_vgl &
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(context, &
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prim_num, &
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point_num, &
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nucl_num, &
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nucleus_prim_index, &
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coord, &
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nucl_coord, &
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expo, &
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primitive_vgl) &
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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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integer (c_int64_t) , intent(in) , value :: prim_num
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integer (c_int64_t) , intent(in) , value :: point_num
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integer (c_int64_t) , intent(in) , value :: nucl_num
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integer (c_int64_t) , intent(in) :: nucleus_prim_index(nucl_num)
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real (c_double ) , intent(in) :: coord(point_num,3)
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real (c_double ) , intent(in) :: nucl_coord(nucl_num,3)
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real (c_double ) , intent(in) :: expo(prim_num)
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real (c_double ) , intent(out) :: primitive_vgl(prim_num,5,point_num)
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integer(c_int32_t), external :: qmckl_compute_ao_basis_primitive_gaussian_vgl_f
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info = qmckl_compute_ao_basis_primitive_gaussian_vgl_f &
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(context, &
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prim_num, &
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point_num, &
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nucl_num, &
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nucleus_prim_index, &
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coord, &
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nucl_coord, &
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expo, &
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primitive_vgl)
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end function qmckl_compute_ao_basis_primitive_gaussian_vgl
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#+end_src
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*** Provide :noexport:
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#+CALL: write_provider_header( group="ao_basis", data="primitive_vgl" )
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@ -3924,29 +3871,33 @@ print ( "[7][4][26] : %e"% lf(a,x,y))
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#+end_src
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f( &
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function qmckl_compute_ao_basis_shell_gaussian_vgl( &
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context, prim_num, shell_num, point_num, nucl_num, &
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nucleus_shell_num, nucleus_index, nucleus_range, &
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shell_prim_index, shell_prim_num, coord, nucl_coord, &
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expo, coef_normalized, shell_vgl) &
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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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integer*8 , intent(in) :: prim_num
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integer*8 , intent(in) :: shell_num
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integer*8 , intent(in) :: nucl_num
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integer*8 , intent(in) :: point_num
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integer*8 , intent(in) :: nucleus_shell_num(nucl_num)
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integer*8 , intent(in) :: nucleus_index(nucl_num)
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double precision , intent(in) :: nucleus_range(nucl_num)
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integer*8 , intent(in) :: shell_prim_index(shell_num)
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integer*8 , intent(in) :: shell_prim_num(shell_num)
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double precision , intent(in) :: coord(point_num,3)
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double precision , intent(in) :: nucl_coord(nucl_num,3)
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double precision , intent(in) :: expo(prim_num)
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double precision , intent(in) :: coef_normalized(prim_num)
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double precision , intent(out) :: shell_vgl(shell_num,5,point_num)
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integer (qmckl_context), intent(in) , value :: context
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integer (c_int64_t) , intent(in) , value :: prim_num
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integer (c_int64_t) , intent(in) , value :: shell_num
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integer (c_int64_t) , intent(in) , value :: point_num
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integer (c_int64_t) , intent(in) , value :: nucl_num
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integer (c_int64_t) , intent(in) :: nucleus_shell_num(nucl_num)
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integer (c_int64_t) , intent(in) :: nucleus_index(nucl_num)
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real (c_double ) , intent(in) :: nucleus_range(nucl_num)
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integer (c_int64_t) , intent(in) :: shell_prim_index(shell_num)
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integer (c_int64_t) , intent(in) :: shell_prim_num(shell_num)
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real (c_double ) , intent(in) :: coord(point_num,3)
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real (c_double ) , intent(in) :: nucl_coord(nucl_num,3)
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real (c_double ) , intent(in) :: expo(prim_num)
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real (c_double ) , intent(in) :: coef_normalized(prim_num)
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real (c_double ) , intent(out) :: shell_vgl(shell_num,5,point_num)
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integer(qmckl_exit_code) :: info
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integer*8 :: inucl, iprim, ipoint, ishell
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integer*8 :: ishell_start, ishell_end
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@ -4020,71 +3971,10 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f( &
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end do
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end function qmckl_compute_ao_basis_shell_gaussian_vgl_f
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_ao_basis_shell_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_basis_shell_gaussian_vgl"))
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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_compute_ao_basis_shell_gaussian_vgl &
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(context, &
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prim_num, &
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shell_num, &
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point_num, &
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nucl_num, &
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nucleus_shell_num, &
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nucleus_index, &
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nucleus_range, &
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shell_prim_index, &
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shell_prim_num, &
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coord, &
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nucl_coord, &
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expo, &
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coef_normalized, &
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shell_vgl) &
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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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integer (c_int64_t) , intent(in) , value :: prim_num
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integer (c_int64_t) , intent(in) , value :: shell_num
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integer (c_int64_t) , intent(in) , value :: point_num
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integer (c_int64_t) , intent(in) , value :: nucl_num
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integer (c_int64_t) , intent(in) :: nucleus_shell_num(nucl_num)
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integer (c_int64_t) , intent(in) :: nucleus_index(nucl_num)
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real (c_double ) , intent(in) :: nucleus_range(nucl_num)
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integer (c_int64_t) , intent(in) :: shell_prim_index(shell_num)
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integer (c_int64_t) , intent(in) :: shell_prim_num(shell_num)
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real (c_double ) , intent(in) :: coord(point_num,3)
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real (c_double ) , intent(in) :: nucl_coord(nucl_num,3)
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real (c_double ) , intent(in) :: expo(prim_num)
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real (c_double ) , intent(in) :: coef_normalized(prim_num)
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real (c_double ) , intent(out) :: shell_vgl(shell_num,5,point_num)
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integer(c_int32_t), external :: qmckl_compute_ao_basis_shell_gaussian_vgl_f
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info = qmckl_compute_ao_basis_shell_gaussian_vgl_f &
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(context, &
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prim_num, &
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shell_num, &
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point_num, &
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nucl_num, &
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nucleus_shell_num, &
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nucleus_index, &
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nucleus_range, &
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shell_prim_index, &
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shell_prim_num, &
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coord, &
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nucl_coord, &
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expo, &
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coef_normalized, &
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shell_vgl)
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end function qmckl_compute_ao_basis_shell_gaussian_vgl
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#+end_src
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*** Provide :noexport:
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#+CALL: write_provider_header( group="ao_basis", data="shell_vgl" )
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@ -4351,17 +4241,22 @@ print ( "[1][4][26] : %25.15e"% lf(a,x,y))
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#+end_src
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#+begin_src f90 :tangle (eval f)
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integer function qmckl_ao_power_f(context, n, X, LMAX, P, ldp) result(info)
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use qmckl
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implicit none
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integer*8 , intent(in) :: context
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integer*8 , intent(in) :: n
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real*8 , intent(in) :: X(n)
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integer , intent(in) :: LMAX(n)
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real*8 , intent(out) :: P(ldp,n)
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integer*8 , intent(in) :: ldp
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function qmckl_ao_power(context, n, X, LMAX, P, ldp) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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integer*8 :: i,k
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use qmckl_constants
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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 :: n
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real (c_double ) , intent(in) :: X(n)
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integer (c_int32_t) , intent(in) :: LMAX(n)
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real (c_double ) , intent(out) :: P(ldp,n)
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integer (c_int64_t) , intent(in) , value :: ldp
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integer(qmckl_exit_code) :: info
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integer(c_int64_t) :: i,k
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info = QMCKL_SUCCESS
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@ -4393,7 +4288,7 @@ integer function qmckl_ao_power_f(context, n, X, LMAX, P, ldp) result(info)
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end do
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end do
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end function qmckl_ao_power_f
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end function qmckl_ao_power
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#+end_src
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#+CALL: generate_f_interface(table=qmckl_ao_power_args,rettyp=get_value("CRetType"),fname="qmckl_ao_power")
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@ -4401,14 +4296,14 @@ end function qmckl_ao_power_f
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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_power &
|
||||
integer(qmckl_exit_code) function qmckl_ao_power &
|
||||
(context, n, X, LMAX, P, ldp) &
|
||||
bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
import
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
integer (qmckl_context), intent(in) , value :: context
|
||||
integer (c_int64_t) , intent(in) , value :: n
|
||||
real (c_double ) , intent(in) :: X(n)
|
||||
integer (c_int32_t) , intent(in) :: LMAX(n)
|
||||
|
|
@ -4419,39 +4314,15 @@ end function qmckl_ao_power_f
|
|||
end interface
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_ao_power_args,rettyp=get_value("CRetType"),fname="qmckl_ao_power")
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_ao_power &
|
||||
(context, n, X, LMAX, P, ldp) &
|
||||
bind(C) result(info)
|
||||
|
||||
use, intrinsic :: iso_c_binding
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
integer (c_int64_t) , intent(in) , value :: n
|
||||
real (c_double ) , intent(in) :: X(n)
|
||||
integer (c_int32_t) , intent(in) :: LMAX(n)
|
||||
real (c_double ) , intent(out) :: P(ldp,n)
|
||||
integer (c_int64_t) , intent(in) , value :: ldp
|
||||
|
||||
integer(c_int32_t), external :: qmckl_ao_power_f
|
||||
info = qmckl_ao_power_f &
|
||||
(context, n, X, LMAX, P, ldp)
|
||||
|
||||
end function qmckl_ao_power
|
||||
#+end_src
|
||||
|
||||
*** Test :noexport:
|
||||
|
||||
#+begin_src f90 :tangle (eval f_test)
|
||||
integer(c_int32_t) function test_qmckl_ao_power(context) bind(C)
|
||||
function test_qmckl_ao_power(context) bind(C)
|
||||
use qmckl
|
||||
implicit none
|
||||
|
||||
integer(qmckl_context), intent(in), value :: context
|
||||
integer(qmckl_exit_code) :: test_qmckl_ao_power
|
||||
|
||||
integer*8 :: n, LDP
|
||||
integer, allocatable :: LMAX(:)
|
||||
|
|
@ -4614,26 +4485,33 @@ qmckl_ao_polynomial_vgl (const qmckl_context context,
|
|||
{
|
||||
#ifdef HAVE_HPC
|
||||
//return qmckl_ao_polynomial_vgl_hpc (context, X, R, lmax, n, L, ldl, VGL, ldv);
|
||||
return qmckl_ao_polynomial_vgl_doc (context, X, R, lmax, n, L, ldl, VGL, ldv);
|
||||
return qmckl_ao_polynomial_vgl_doc
|
||||
#else
|
||||
return qmckl_ao_polynomial_vgl_doc (context, X, R, lmax, n, L, ldl, VGL, ldv);
|
||||
return qmckl_ao_polynomial_vgl_doc
|
||||
#endif
|
||||
(context, X, R, lmax, n, L, ldl, VGL, ldv);
|
||||
}
|
||||
#+end_src
|
||||
|
||||
#+begin_src f90 :tangle (eval f)
|
||||
integer function qmckl_ao_polynomial_vgl_doc_f (context, &
|
||||
X, R, lmax, n, L, ldl, VGL, ldv) result(info)
|
||||
use qmckl
|
||||
function qmckl_ao_polynomial_vgl_doc (context, &
|
||||
X, R, lmax, n, L, ldl, VGL, ldv) &
|
||||
bind(C) result(info)
|
||||
use, intrinsic :: iso_c_binding
|
||||
use qmckl_constants
|
||||
implicit none
|
||||
integer*8, intent(in) :: context
|
||||
double precision, intent(in) :: X(3), R(3)
|
||||
integer, intent(in) :: lmax
|
||||
integer*8, intent(out) :: n
|
||||
integer, intent(out) :: L(ldl,(lmax+1)*(lmax+2)*(lmax+3)/6)
|
||||
integer*8, intent(in) :: ldl
|
||||
double precision, intent(out) :: VGL(ldv,(lmax+1)*(lmax+2)*(lmax+3)/6)
|
||||
integer*8, intent(in) :: ldv
|
||||
|
||||
integer (qmckl_context), intent(in) , value :: context
|
||||
real (c_double ) , intent(in) :: X(3)
|
||||
real (c_double ) , intent(in) :: R(3)
|
||||
integer (c_int32_t) , intent(in) , value :: lmax
|
||||
integer (c_int64_t) , intent(inout) :: n
|
||||
integer (c_int32_t) , intent(out) :: L(ldl,(lmax+1)*(lmax+2)*(lmax+3)/6)
|
||||
integer (c_int64_t) , intent(in) , value :: ldl
|
||||
real (c_double ) , intent(out) :: VGL(ldv,(lmax+1)*(lmax+2)*(lmax+3)/6)
|
||||
integer (c_int64_t) , intent(in) , value :: ldv
|
||||
|
||||
integer(qmckl_exit_code) :: info
|
||||
|
||||
integer*8 :: i,j
|
||||
integer :: a,b,c,d
|
||||
|
|
@ -4747,34 +4625,6 @@ integer function qmckl_ao_polynomial_vgl_doc_f (context, &
|
|||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
end function qmckl_ao_polynomial_vgl_doc_f
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_vgl_doc" )
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_ao_polynomial_vgl_doc &
|
||||
(context, X, R, lmax, n, L, ldl, VGL, ldv) &
|
||||
bind(C) result(info)
|
||||
|
||||
use, intrinsic :: iso_c_binding
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
real (c_double ) , intent(in) :: X(3)
|
||||
real (c_double ) , intent(in) :: R(3)
|
||||
integer (c_int32_t) , intent(in) , value :: lmax
|
||||
integer (c_int64_t) , intent(inout) :: n
|
||||
integer (c_int32_t) , intent(out) :: L(ldl,n)
|
||||
integer (c_int64_t) , intent(in) , value :: ldl
|
||||
real (c_double ) , intent(out) :: VGL(ldv,n)
|
||||
integer (c_int64_t) , intent(in) , value :: ldv
|
||||
|
||||
integer(c_int32_t), external :: qmckl_ao_polynomial_vgl_doc_f
|
||||
info = qmckl_ao_polynomial_vgl_doc_f &
|
||||
(context, X, R, lmax, n, L, ldl, VGL, ldv)
|
||||
|
||||
end function qmckl_ao_polynomial_vgl_doc
|
||||
#+end_src
|
||||
|
||||
|
|
@ -4783,14 +4633,14 @@ end function qmckl_ao_polynomial_vgl_doc_f
|
|||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
|
||||
interface
|
||||
integer(c_int32_t) function qmckl_ao_polynomial_vgl_doc &
|
||||
integer(qmckl_exit_code) function qmckl_ao_polynomial_vgl_doc &
|
||||
(context, X, R, lmax, n, L, ldl, VGL, ldv) &
|
||||
bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
import
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
integer (qmckl_context), intent(in) , value :: context
|
||||
real (c_double ) , intent(in) :: X(3)
|
||||
real (c_double ) , intent(in) :: R(3)
|
||||
integer (c_int32_t) , intent(in) , value :: lmax
|
||||
|
|
@ -4809,14 +4659,14 @@ end function qmckl_ao_polynomial_vgl_doc_f
|
|||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
|
||||
interface
|
||||
integer(c_int32_t) function qmckl_ao_polynomial_vgl &
|
||||
integer(qmckl_exit_code) function qmckl_ao_polynomial_vgl &
|
||||
(context, X, R, lmax, n, L, ldl, VGL, ldv) &
|
||||
bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
import
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
integer (qmckl_context), intent(in) , value :: context
|
||||
real (c_double ) , intent(in) :: X(3)
|
||||
real (c_double ) , intent(in) :: R(3)
|
||||
integer (c_int32_t) , intent(in) , value :: lmax
|
||||
|
|
@ -4891,26 +4741,34 @@ qmckl_ao_polynomial_transp_vgl (const qmckl_context context,
|
|||
const int64_t ldv )
|
||||
{
|
||||
#ifdef HAVE_HPC
|
||||
return qmckl_ao_polynomial_transp_vgl_hpc (context, X, R, lmax, n, L, ldl, VGL, ldv);
|
||||
return qmckl_ao_polynomial_transp_vgl_hpc
|
||||
#else
|
||||
return qmckl_ao_polynomial_transp_vgl_doc (context, X, R, lmax, n, L, ldl, VGL, ldv);
|
||||
return qmckl_ao_polynomial_transp_vgl_doc
|
||||
#endif
|
||||
(context, X, R, lmax, n, L, ldl, VGL, ldv);
|
||||
}
|
||||
#+end_src
|
||||
|
||||
#+begin_src f90 :tangle (eval f)
|
||||
integer function qmckl_ao_polynomial_transp_vgl_doc_f (context, &
|
||||
X, R, lmax, n, L, ldl, VGL, ldv) result(info)
|
||||
use qmckl
|
||||
function qmckl_ao_polynomial_transp_vgl_doc (context, &
|
||||
X, R, lmax, n, L, ldl, VGL, ldv) &
|
||||
bind(C) result(info)
|
||||
use, intrinsic :: iso_c_binding
|
||||
|
||||
use qmckl_constants
|
||||
implicit none
|
||||
integer*8 , intent(in) :: context
|
||||
real*8 , intent(in) :: X(3), R(3)
|
||||
integer , intent(in) :: lmax
|
||||
integer*8 , intent(out) :: n
|
||||
integer , intent(out) :: L(ldl,(lmax+1)*(lmax+2)*(lmax+3)/6)
|
||||
integer*8 , intent(in) :: ldl
|
||||
real*8 , intent(out) :: VGL(ldv,5)
|
||||
integer*8 , intent(in) :: ldv
|
||||
|
||||
integer (qmckl_context), intent(in) , value :: context
|
||||
real (c_double ) , intent(in) :: X(3)
|
||||
real (c_double ) , intent(in) :: R(3)
|
||||
integer (c_int32_t) , intent(in) , value :: lmax
|
||||
integer (c_int64_t) , intent(inout) :: n
|
||||
integer (c_int32_t) , intent(out) :: L(ldl,(lmax+1)*(lmax+2)*(lmax+3)/6)
|
||||
integer (c_int64_t) , intent(in) , value :: ldl
|
||||
real (c_double ) , intent(out) :: VGL(ldv,5)
|
||||
integer (c_int64_t) , intent(in) , value :: ldv
|
||||
|
||||
integer(qmckl_exit_code) :: info
|
||||
|
||||
integer*8 :: i,j
|
||||
integer :: a,b,c,d
|
||||
|
|
@ -5023,7 +4881,7 @@ integer function qmckl_ao_polynomial_transp_vgl_doc_f (context, &
|
|||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
end function qmckl_ao_polynomial_transp_vgl_doc_f
|
||||
end function qmckl_ao_polynomial_transp_vgl_doc
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :tangle (eval c) :comments org
|
||||
|
|
@ -5319,80 +5177,24 @@ qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context,
|
|||
}
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_transp_vgl_doc")
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_ao_polynomial_transp_vgl_doc &
|
||||
(context, X, R, lmax, n, L, ldl, VGL, ldv) &
|
||||
bind(C) result(info)
|
||||
|
||||
use, intrinsic :: iso_c_binding
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
real (c_double ) , intent(in) :: X(3)
|
||||
real (c_double ) , intent(in) :: R(3)
|
||||
integer (c_int32_t) , intent(in) , value :: lmax
|
||||
integer (c_int64_t) , intent(inout) :: n
|
||||
integer (c_int32_t) , intent(out) :: L(ldl,n)
|
||||
integer (c_int64_t) , intent(in) , value :: ldl
|
||||
real (c_double ) , intent(out) :: VGL(ldv,n)
|
||||
integer (c_int64_t) , intent(in) , value :: ldv
|
||||
|
||||
integer(c_int32_t), external :: qmckl_ao_polynomial_transp_vgl_doc_f
|
||||
info = qmckl_ao_polynomial_transp_vgl_doc_f &
|
||||
(context, X, R, lmax, n, L, ldl, VGL, ldv)
|
||||
|
||||
end function qmckl_ao_polynomial_transp_vgl_doc
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_f_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("FRetType"),fname="qmckl_ao_polynomial_transp_vgl_doc")
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
|
||||
interface
|
||||
integer(c_int32_t) function qmckl_ao_polynomial_transp_vgl_doc &
|
||||
integer(qmckl_exit_code) function qmckl_ao_polynomial_transp_vgl &
|
||||
(context, X, R, lmax, n, L, ldl, VGL, ldv) &
|
||||
bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
import
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
integer (qmckl_context), intent(in) , value :: context
|
||||
real (c_double ) , intent(in) :: X(3)
|
||||
real (c_double ) , intent(in) :: R(3)
|
||||
integer (c_int32_t) , intent(in) , value :: lmax
|
||||
integer (c_int64_t) , intent(inout) :: n
|
||||
integer (c_int32_t) , intent(out) :: L(ldl,n)
|
||||
integer (c_int64_t) , intent(in) , value :: ldl
|
||||
real (c_double ) , intent(out) :: VGL(ldv,n)
|
||||
integer (c_int64_t) , intent(in) , value :: ldv
|
||||
|
||||
end function qmckl_ao_polynomial_transp_vgl_doc
|
||||
end interface
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_f_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("FRetType"),fname="qmckl_ao_polynomial_transp_vgl")
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
|
||||
interface
|
||||
integer(c_int32_t) function qmckl_ao_polynomial_transp_vgl &
|
||||
(context, X, R, lmax, n, L, ldl, VGL, ldv) &
|
||||
bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
import
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
real (c_double ) , intent(in) :: X(3)
|
||||
real (c_double ) , intent(in) :: R(3)
|
||||
integer (c_int32_t) , intent(in) , value :: lmax
|
||||
integer (c_int64_t) , intent(inout) :: n
|
||||
integer (c_int32_t) , intent(out) :: L(ldl,n)
|
||||
integer (c_int64_t) , intent(in) , value :: ldl
|
||||
real (c_double ) , intent(out) :: VGL(ldv,n)
|
||||
real (c_double ) , intent(out) :: VGL(ldv,5)
|
||||
integer (c_int64_t) , intent(in) , value :: ldv
|
||||
|
||||
end function qmckl_ao_polynomial_transp_vgl
|
||||
|
|
@ -5402,11 +5204,11 @@ qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context,
|
|||
*** Test :noexport:
|
||||
|
||||
#+begin_src f90 :tangle (eval f_test)
|
||||
integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C)
|
||||
function test_qmckl_ao_polynomial_vgl(context) bind(C)
|
||||
use qmckl
|
||||
implicit none
|
||||
|
||||
integer(c_int64_t), intent(in), value :: context
|
||||
integer(qmckl_context), intent(in), value :: context
|
||||
|
||||
integer :: lmax, d, i
|
||||
integer, allocatable :: L(:,:)
|
||||
|
|
@ -5415,6 +5217,7 @@ integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C)
|
|||
double precision, allocatable :: VGL(:,:)
|
||||
double precision :: w
|
||||
double precision :: epsilon
|
||||
integer(qmckl_exit_code) :: test_qmckl_ao_polynomial_vgl
|
||||
|
||||
epsilon = qmckl_get_numprec_epsilon(context)
|
||||
|
||||
|
|
@ -5565,29 +5368,33 @@ for (int32_t ldl=3 ; ldl<=5 ; ++ldl) {
|
|||
| ~ao_value~ | ~double[point_num][ao_num]~ | out | Values of the AOs |
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_ao_value_doc_f(context, &
|
||||
function qmckl_compute_ao_value_doc(context, &
|
||||
ao_num, shell_num, point_num, nucl_num, &
|
||||
coord, nucl_coord, nucleus_index, nucleus_shell_num, &
|
||||
nucleus_range, nucleus_max_ang_mom, shell_ang_mom, &
|
||||
ao_factor, shell_vgl, ao_value) &
|
||||
result(info)
|
||||
use qmckl
|
||||
bind(C) result(info)
|
||||
use, intrinsic :: iso_c_binding
|
||||
use qmckl_constants
|
||||
use qmckl, only: qmckl_ao_polynomial_vgl
|
||||
implicit none
|
||||
integer(qmckl_context), intent(in) :: context
|
||||
integer*8 , intent(in) :: ao_num
|
||||
integer*8 , intent(in) :: shell_num
|
||||
integer*8 , intent(in) :: point_num
|
||||
integer*8 , intent(in) :: nucl_num
|
||||
double precision , intent(in) :: coord(point_num,3)
|
||||
double precision , intent(in) :: nucl_coord(nucl_num,3)
|
||||
integer*8 , intent(in) :: nucleus_index(nucl_num)
|
||||
integer*8 , intent(in) :: nucleus_shell_num(nucl_num)
|
||||
double precision , intent(in) :: nucleus_range(nucl_num)
|
||||
integer , intent(in) :: nucleus_max_ang_mom(nucl_num)
|
||||
integer , intent(in) :: shell_ang_mom(shell_num)
|
||||
double precision , intent(in) :: ao_factor(ao_num)
|
||||
double precision , intent(in) :: shell_vgl(shell_num,5,point_num)
|
||||
double precision , intent(out) :: ao_value(ao_num,point_num)
|
||||
integer (qmckl_context), intent(in) , value :: context
|
||||
integer (c_int64_t) , intent(in) , value :: ao_num
|
||||
integer (c_int64_t) , intent(in) , value :: shell_num
|
||||
integer (c_int64_t) , intent(in) , value :: point_num
|
||||
integer (c_int64_t) , intent(in) , value :: nucl_num
|
||||
real (c_double ) , intent(in) :: coord(point_num,3)
|
||||
real (c_double ) , intent(in) :: nucl_coord(nucl_num,3)
|
||||
integer (c_int64_t) , intent(in) :: nucleus_index(nucl_num)
|
||||
integer (c_int64_t) , intent(in) :: nucleus_shell_num(nucl_num)
|
||||
real (c_double ) , intent(in) :: nucleus_range(nucl_num)
|
||||
integer (c_int32_t) , intent(in) :: nucleus_max_ang_mom(nucl_num)
|
||||
integer (c_int32_t) , intent(in) :: shell_ang_mom(shell_num)
|
||||
real (c_double ) , intent(in) :: ao_factor(ao_num)
|
||||
real (c_double ) , intent(in) :: shell_vgl(shell_num,5,point_num)
|
||||
real (c_double ) , intent(out) :: ao_value(ao_num,point_num)
|
||||
|
||||
integer(qmckl_exit_code) :: info
|
||||
|
||||
double precision :: e_coord(3), n_coord(3)
|
||||
integer*8 :: n_poly
|
||||
|
|
@ -5597,7 +5404,6 @@ integer function qmckl_compute_ao_value_doc_f(context, &
|
|||
integer :: lstart(0:20)
|
||||
double precision :: x, y, z, r2
|
||||
double precision :: cutoff
|
||||
integer, external :: qmckl_ao_polynomial_vgl_doc_f
|
||||
|
||||
double precision, allocatable :: poly_vgl(:,:)
|
||||
integer , allocatable :: powers(:,:), ao_index(:)
|
||||
|
|
@ -5646,7 +5452,7 @@ integer function qmckl_compute_ao_value_doc_f(context, &
|
|||
end if
|
||||
|
||||
! Compute polynomials
|
||||
info = qmckl_ao_polynomial_vgl_doc_f(context, e_coord, n_coord, &
|
||||
info = qmckl_ao_polynomial_vgl(context, e_coord, n_coord, &
|
||||
nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, &
|
||||
poly_vgl, 5_8)
|
||||
|
||||
|
|
@ -5667,7 +5473,7 @@ integer function qmckl_compute_ao_value_doc_f(context, &
|
|||
end do
|
||||
|
||||
deallocate(poly_vgl, powers)
|
||||
end function qmckl_compute_ao_value_doc_f
|
||||
end function qmckl_compute_ao_value_doc
|
||||
#+end_src
|
||||
|
||||
*** HPC version
|
||||
|
|
@ -5994,68 +5800,6 @@ qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
|
|||
#endif
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_ao_value_args_doc,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_value_doc"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_compute_ao_value_doc &
|
||||
(context, &
|
||||
ao_num, &
|
||||
shell_num, &
|
||||
point_num, &
|
||||
nucl_num, &
|
||||
coord, &
|
||||
nucl_coord, &
|
||||
nucleus_index, &
|
||||
nucleus_shell_num, &
|
||||
nucleus_range, &
|
||||
nucleus_max_ang_mom, &
|
||||
shell_ang_mom, &
|
||||
ao_factor, &
|
||||
shell_vgl, &
|
||||
ao_value) &
|
||||
bind(C) result(info)
|
||||
|
||||
use, intrinsic :: iso_c_binding
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
integer (c_int64_t) , intent(in) , value :: ao_num
|
||||
integer (c_int64_t) , intent(in) , value :: shell_num
|
||||
integer (c_int64_t) , intent(in) , value :: point_num
|
||||
integer (c_int64_t) , intent(in) , value :: nucl_num
|
||||
real (c_double ) , intent(in) :: coord(point_num,3)
|
||||
real (c_double ) , intent(in) :: nucl_coord(nucl_num,3)
|
||||
integer (c_int64_t) , intent(in) :: nucleus_index(nucl_num)
|
||||
integer (c_int64_t) , intent(in) :: nucleus_shell_num(nucl_num)
|
||||
real (c_double ) , intent(in) :: nucleus_range(nucl_num)
|
||||
integer (c_int32_t) , intent(in) :: nucleus_max_ang_mom(nucl_num)
|
||||
integer (c_int32_t) , intent(in) :: shell_ang_mom(shell_num)
|
||||
real (c_double ) , intent(in) :: ao_factor(ao_num)
|
||||
real (c_double ) , intent(in) :: shell_vgl(shell_num,5,point_num)
|
||||
real (c_double ) , intent(out) :: ao_value(ao_num,point_num)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_ao_value_doc_f
|
||||
info = qmckl_compute_ao_value_doc_f &
|
||||
(context, &
|
||||
ao_num, &
|
||||
shell_num, &
|
||||
point_num, &
|
||||
nucl_num, &
|
||||
coord, &
|
||||
nucl_coord, &
|
||||
nucleus_index, &
|
||||
nucleus_shell_num, &
|
||||
nucleus_range, &
|
||||
nucleus_max_ang_mom, &
|
||||
shell_ang_mom, &
|
||||
ao_factor, &
|
||||
shell_vgl, &
|
||||
ao_value)
|
||||
|
||||
end function qmckl_compute_ao_value_doc
|
||||
#+end_src
|
||||
|
||||
**** Provide :noexport:
|
||||
|
||||
#+CALL: write_provider_header( group="ao_basis", data="ao_value" )
|
||||
|
|
@ -6369,29 +6113,32 @@ assert( fabs(ao_value[26][224] - ( 7.175045873560788e-10)) < 1.e-14 );
|
|||
| ~ao_vgl~ | ~double[point_num][5][ao_num]~ | out | Value, gradients and Laplacian of the AOs |
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_ao_vgl_doc_f(context, &
|
||||
function qmckl_compute_ao_vgl_doc(context, &
|
||||
ao_num, shell_num, point_num, nucl_num, &
|
||||
coord, nucl_coord, nucleus_index, nucleus_shell_num, &
|
||||
nucleus_range, nucleus_max_ang_mom, shell_ang_mom, &
|
||||
ao_factor, shell_vgl, ao_vgl) &
|
||||
result(info)
|
||||
use qmckl
|
||||
bind(C) result(info)
|
||||
use, intrinsic :: iso_c_binding
|
||||
use qmckl_constants
|
||||
use qmckl, only : qmckl_ao_polynomial_vgl
|
||||
implicit none
|
||||
integer(qmckl_context), intent(in) :: context
|
||||
integer*8 , intent(in) :: ao_num
|
||||
integer*8 , intent(in) :: shell_num
|
||||
integer*8 , intent(in) :: point_num
|
||||
integer*8 , intent(in) :: nucl_num
|
||||
double precision , intent(in) :: coord(point_num,3)
|
||||
double precision , intent(in) :: nucl_coord(nucl_num,3)
|
||||
integer*8 , intent(in) :: nucleus_index(nucl_num)
|
||||
integer*8 , intent(in) :: nucleus_shell_num(nucl_num)
|
||||
double precision , intent(in) :: nucleus_range(nucl_num)
|
||||
integer , intent(in) :: nucleus_max_ang_mom(nucl_num)
|
||||
integer , intent(in) :: shell_ang_mom(shell_num)
|
||||
double precision , intent(in) :: ao_factor(ao_num)
|
||||
double precision , intent(in) :: shell_vgl(shell_num,5,point_num)
|
||||
double precision , intent(out) :: ao_vgl(ao_num,5,point_num)
|
||||
integer (qmckl_context), intent(in) , value :: context
|
||||
integer (c_int64_t) , intent(in) , value :: ao_num
|
||||
integer (c_int64_t) , intent(in) , value :: shell_num
|
||||
integer (c_int64_t) , intent(in) , value :: point_num
|
||||
integer (c_int64_t) , intent(in) , value :: nucl_num
|
||||
real (c_double ) , intent(in) :: coord(point_num,3)
|
||||
real (c_double ) , intent(in) :: nucl_coord(nucl_num,3)
|
||||
integer (c_int64_t) , intent(in) :: nucleus_index(nucl_num)
|
||||
integer (c_int64_t) , intent(in) :: nucleus_shell_num(nucl_num)
|
||||
real (c_double ) , intent(in) :: nucleus_range(nucl_num)
|
||||
integer (c_int32_t) , intent(in) :: nucleus_max_ang_mom(nucl_num)
|
||||
integer (c_int32_t) , intent(in) :: shell_ang_mom(shell_num)
|
||||
real (c_double ) , intent(in) :: ao_factor(ao_num)
|
||||
real (c_double ) , intent(in) :: shell_vgl(shell_num,5,point_num)
|
||||
real (c_double ) , intent(out) :: ao_vgl(ao_num,5,point_num)
|
||||
integer(qmckl_exit_code) :: info
|
||||
|
||||
double precision :: e_coord(3), n_coord(3)
|
||||
integer*8 :: n_poly
|
||||
|
|
@ -6401,7 +6148,6 @@ integer function qmckl_compute_ao_vgl_doc_f(context, &
|
|||
integer :: lstart(0:20)
|
||||
double precision :: x, y, z, r2
|
||||
double precision :: cutoff
|
||||
integer, external :: qmckl_ao_polynomial_vgl_doc_f
|
||||
|
||||
double precision, allocatable :: poly_vgl(:,:)
|
||||
integer , allocatable :: powers(:,:), ao_index(:)
|
||||
|
|
@ -6450,7 +6196,7 @@ integer function qmckl_compute_ao_vgl_doc_f(context, &
|
|||
end if
|
||||
|
||||
! Compute polynomials
|
||||
info = qmckl_ao_polynomial_vgl_doc_f(context, e_coord, n_coord, &
|
||||
info = qmckl_ao_polynomial_vgl(context, e_coord, n_coord, &
|
||||
nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, &
|
||||
poly_vgl, 5_8)
|
||||
|
||||
|
|
@ -6500,7 +6246,7 @@ integer function qmckl_compute_ao_vgl_doc_f(context, &
|
|||
end do
|
||||
|
||||
deallocate(poly_vgl, powers)
|
||||
end function qmckl_compute_ao_vgl_doc_f
|
||||
end function qmckl_compute_ao_vgl_doc
|
||||
#+end_src
|
||||
|
||||
*** HPC version
|
||||
|
|
@ -6905,68 +6651,6 @@ qmckl_compute_ao_vgl_hpc_gaussian (
|
|||
#endif
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_ao_vgl_args_doc,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_vgl_doc"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_compute_ao_vgl_doc &
|
||||
(context, &
|
||||
ao_num, &
|
||||
shell_num, &
|
||||
point_num, &
|
||||
nucl_num, &
|
||||
coord, &
|
||||
nucl_coord, &
|
||||
nucleus_index, &
|
||||
nucleus_shell_num, &
|
||||
nucleus_range, &
|
||||
nucleus_max_ang_mom, &
|
||||
shell_ang_mom, &
|
||||
ao_factor, &
|
||||
shell_vgl, &
|
||||
ao_vgl) &
|
||||
bind(C) result(info)
|
||||
|
||||
use, intrinsic :: iso_c_binding
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
integer (c_int64_t) , intent(in) , value :: ao_num
|
||||
integer (c_int64_t) , intent(in) , value :: shell_num
|
||||
integer (c_int64_t) , intent(in) , value :: point_num
|
||||
integer (c_int64_t) , intent(in) , value :: nucl_num
|
||||
real (c_double ) , intent(in) :: coord(point_num,3)
|
||||
real (c_double ) , intent(in) :: nucl_coord(nucl_num,3)
|
||||
integer (c_int64_t) , intent(in) :: nucleus_index(nucl_num)
|
||||
integer (c_int64_t) , intent(in) :: nucleus_shell_num(nucl_num)
|
||||
real (c_double ) , intent(in) :: nucleus_range(nucl_num)
|
||||
integer (c_int32_t) , intent(in) :: nucleus_max_ang_mom(nucl_num)
|
||||
integer (c_int32_t) , intent(in) :: shell_ang_mom(shell_num)
|
||||
real (c_double ) , intent(in) :: ao_factor(ao_num)
|
||||
real (c_double ) , intent(in) :: shell_vgl(shell_num,5,point_num)
|
||||
real (c_double ) , intent(out) :: ao_vgl(ao_num,5,point_num)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_ao_vgl_doc_f
|
||||
info = qmckl_compute_ao_vgl_doc_f &
|
||||
(context, &
|
||||
ao_num, &
|
||||
shell_num, &
|
||||
point_num, &
|
||||
nucl_num, &
|
||||
coord, &
|
||||
nucl_coord, &
|
||||
nucleus_index, &
|
||||
nucleus_shell_num, &
|
||||
nucleus_range, &
|
||||
nucleus_max_ang_mom, &
|
||||
shell_ang_mom, &
|
||||
ao_factor, &
|
||||
shell_vgl, &
|
||||
ao_vgl)
|
||||
|
||||
end function qmckl_compute_ao_vgl_doc
|
||||
#+end_src
|
||||
|
||||
**** Provide :noexport:
|
||||
|
||||
#+CALL: write_provider_header( group="ao_basis", data="ao_vgl" )
|
||||
|
|
|
|||
|
|
@ -231,19 +231,19 @@ end function qmckl_distance_sq
|
|||
This function is more efficient when ~A~ and ~B~ are
|
||||
transposed.
|
||||
|
||||
#+CALL: generate_f_interface(table=qmckl_distance_sq_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
|
||||
#+CALL: generate_f_interface(table=qmckl_distance_sq_args,fname=get_value("Name"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
|
||||
interface
|
||||
integer(c_int32_t) function qmckl_distance_sq &
|
||||
integer(qmckl_exit_code) function qmckl_distance_sq &
|
||||
(context, transa, transb, m, n, A, lda, B, ldb, C, ldc) &
|
||||
bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
import
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
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
|
||||
|
|
@ -467,20 +467,24 @@ end function test_qmckl_distance_sq
|
|||
|
||||
*** Source
|
||||
#+begin_src f90 :tangle (eval f)
|
||||
integer function qmckl_distance_f(context, transa, transb, m, n, &
|
||||
function qmckl_distance(context, transa, transb, m, n, &
|
||||
A, LDA, B, LDB, C, LDC) &
|
||||
result(info)
|
||||
use qmckl
|
||||
bind(C) result(info)
|
||||
use, intrinsic :: iso_c_binding
|
||||
use qmckl_constants
|
||||
implicit none
|
||||
integer(qmckl_context) , intent(in) :: context
|
||||
character , intent(in) :: transa, transb
|
||||
integer*8 , intent(in) :: m, n
|
||||
integer*8 , intent(in) :: lda
|
||||
real*8 , intent(in) :: A(lda,*)
|
||||
integer*8 , intent(in) :: ldb
|
||||
real*8 , intent(in) :: B(ldb,*)
|
||||
integer*8 , intent(in) :: ldc
|
||||
real*8 , intent(out) :: C(ldc,*)
|
||||
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)
|
||||
integer (c_int64_t) , intent(in) , value :: ldc
|
||||
integer (qmckl_exit_code) :: info
|
||||
|
||||
integer*8 :: i,j
|
||||
real*8 :: x, y, z
|
||||
|
|
@ -605,58 +609,22 @@ integer function qmckl_distance_f(context, transa, transb, m, n, &
|
|||
|
||||
end select
|
||||
|
||||
end function qmckl_distance_f
|
||||
#+end_src
|
||||
|
||||
*** Performance
|
||||
|
||||
This function is more efficient when ~A~ and ~B~ are transposed.
|
||||
|
||||
** C interface :noexport:
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_distance_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_distance &
|
||||
(context, transa, transb, m, n, A, lda, B, ldb, C, ldc) &
|
||||
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)
|
||||
integer (c_int64_t) , intent(in) , value :: ldc
|
||||
|
||||
integer(c_int32_t), external :: qmckl_distance_f
|
||||
info = qmckl_distance_f &
|
||||
(context, transa, transb, m, n, A, lda, B, ldb, C, ldc)
|
||||
|
||||
end function qmckl_distance
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_f_interface(table=qmckl_distance_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
|
||||
#+CALL: generate_f_interface(table=qmckl_distance_args,fname="qmckl_distance")
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
|
||||
interface
|
||||
integer(c_int32_t) function qmckl_distance &
|
||||
integer(qmckl_exit_code) function qmckl_distance &
|
||||
(context, transa, transb, m, n, A, lda, B, ldb, C, ldc) &
|
||||
bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
import
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
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
|
||||
|
|
@ -672,6 +640,10 @@ end function qmckl_distance_f
|
|||
end interface
|
||||
#+end_src
|
||||
|
||||
*** Performance
|
||||
|
||||
This function is more efficient when ~A~ and ~B~ are transposed.
|
||||
|
||||
*** Test :noexport:
|
||||
#+begin_src f90 :tangle (eval f_test)
|
||||
|
||||
|
|
@ -891,21 +863,25 @@ end function test_qmckl_dist
|
|||
|
||||
*** Source
|
||||
#+begin_src f90 :tangle (eval f)
|
||||
integer function qmckl_distance_rescaled_f(context, transa, transb, m, n, &
|
||||
function qmckl_distance_rescaled(context, transa, transb, m, n, &
|
||||
A, LDA, B, LDB, C, LDC, rescale_factor_kappa) &
|
||||
result(info)
|
||||
use qmckl
|
||||
bind(C) result(info)
|
||||
use, intrinsic :: iso_c_binding
|
||||
use qmckl_constants
|
||||
implicit none
|
||||
integer(qmckl_context) , intent(in) :: context
|
||||
character , intent(in) :: transa, transb
|
||||
integer*8 , intent(in) :: m, n
|
||||
integer*8 , intent(in) :: lda
|
||||
real*8 , intent(in) :: A(lda,*)
|
||||
integer*8 , intent(in) :: ldb
|
||||
real*8 , intent(in) :: B(ldb,*)
|
||||
integer*8 , intent(in) :: ldc
|
||||
real*8 , intent(out) :: C(ldc,*)
|
||||
real*8 , intent(in) :: rescale_factor_kappa
|
||||
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)
|
||||
integer (c_int64_t) , intent(in) , value :: ldc
|
||||
real (c_double ) , intent(in) , value :: rescale_factor_kappa
|
||||
integer(qmckl_exit_code) :: info
|
||||
|
||||
integer*8 :: i,j
|
||||
real*8 :: x, y, z, dist, rescale_factor_kappa_inv
|
||||
|
|
@ -1032,7 +1008,7 @@ integer function qmckl_distance_rescaled_f(context, transa, transb, m, n, &
|
|||
|
||||
end select
|
||||
|
||||
end function qmckl_distance_rescaled_f
|
||||
end function qmckl_distance_rescaled
|
||||
#+end_src
|
||||
|
||||
*** Performance
|
||||
|
|
@ -1041,50 +1017,19 @@ end function qmckl_distance_rescaled_f
|
|||
|
||||
** C interface :noexport:
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_distance_rescaled_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_distance_rescaled &
|
||||
(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)
|
||||
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_f
|
||||
info = qmckl_distance_rescaled_f &
|
||||
(context, transa, transb, m, n, A, lda, B, ldb, C, ldc, rescale_factor_kappa)
|
||||
|
||||
end function qmckl_distance_rescaled
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_f_interface(table=qmckl_distance_rescaled_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
|
||||
#+CALL: generate_f_interface(table=qmckl_distance_rescaled_args,fname="qmckl_distance_rescaled")
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
|
||||
interface
|
||||
integer(c_int32_t) function qmckl_distance_rescaled &
|
||||
integer(qmckl_exit_code) function qmckl_distance_rescaled &
|
||||
(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
|
||||
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
|
||||
|
|
@ -1345,7 +1290,7 @@ end function test_qmckl_dist_rescaled
|
|||
| ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ |
|
||||
| ~B~ | ~double[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ |
|
||||
| ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ |
|
||||
| ~C~ | ~double[4][n][ldc]~ | out | Array containing the $4 \times m \times n$ matrix $C$ |
|
||||
| ~C~ | ~double[n][ldc][4]~ | out | Array containing the $4 \times m \times n$ matrix $C$ |
|
||||
| ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ |
|
||||
| ~rescale_factor_kappa~ | ~double~ | in | Factor for calculating rescaled distances derivatives |
|
||||
|
||||
|
|
@ -1383,21 +1328,26 @@ end function test_qmckl_dist_rescaled
|
|||
#+end_src
|
||||
|
||||
#+begin_src f90 :tangle (eval f)
|
||||
integer function qmckl_distance_rescaled_gl_f(context, transa, transb, m, n, &
|
||||
function qmckl_distance_rescaled_gl(context, transa, transb, m, n, &
|
||||
A, LDA, B, LDB, C, LDC, rescale_factor_kappa) &
|
||||
result(info)
|
||||
use qmckl
|
||||
bind(C) result(info)
|
||||
use qmckl_constants
|
||||
use, intrinsic :: iso_c_binding
|
||||
implicit none
|
||||
integer(qmckl_context) , intent(in) :: context
|
||||
character , intent(in) :: transa, transb
|
||||
integer*8 , intent(in) :: m, n
|
||||
integer*8 , intent(in) :: lda
|
||||
real*8 , intent(in) :: A(lda,*)
|
||||
integer*8 , intent(in) :: ldb
|
||||
real*8 , intent(in) :: B(ldb,*)
|
||||
integer*8 , intent(in) :: ldc
|
||||
real*8 , intent(out) :: C(4,ldc,*)
|
||||
real*8 , intent(in) :: rescale_factor_kappa
|
||||
|
||||
integer(qmckl_exit_code) :: info
|
||||
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(4,ldc,n)
|
||||
integer (c_int64_t) , intent(in) , value :: ldc
|
||||
real (c_double ) , intent(in) , value :: rescale_factor_kappa
|
||||
|
||||
integer*8 :: i,j
|
||||
real*8 :: x, y, z, dist, dist_inv
|
||||
|
|
@ -1559,55 +1509,25 @@ integer function qmckl_distance_rescaled_gl_f(context, transa, transb, m, n, &
|
|||
|
||||
end select
|
||||
|
||||
end function qmckl_distance_rescaled_gl_f
|
||||
end function qmckl_distance_rescaled_gl
|
||||
#+end_src
|
||||
|
||||
This function is more efficient when ~A~ and ~B~ are transposed.
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_distance_rescaled_gl_args,fname=get_value("Name"))
|
||||
|
||||
#+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
|
||||
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
|
||||
|
|
@ -1616,7 +1536,7 @@ end function qmckl_distance_rescaled_gl_f
|
|||
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