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Prepare polynomials for HPC

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Anthony Scemama 2022-02-16 01:12:42 +01:00
parent 1c681d4d7e
commit 7ab099f4f5
1 changed files with 150 additions and 22 deletions
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@ -4060,8 +4060,45 @@ assert(0 == test_qmckl_ao_power(context));
const int64_t ldv ); const int64_t ldv );
#+end_src #+end_src
#+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_vgl_doc")
#+RESULTS:
#+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_ao_polynomial_vgl_doc (
const qmckl_context context,
const double* X,
const double* R,
const int32_t lmax,
int64_t* n,
int32_t* const L,
const int64_t ldl,
double* const VGL,
const int64_t ldv );
#+end_src
#+begin_src c :tangle (eval c) :comments org
qmckl_exit_code
qmckl_ao_polynomial_vgl (const qmckl_context context,
const double* X,
const double* R,
const int32_t lmax,
int64_t* n,
int32_t* const L,
const int64_t ldl,
double* const VGL,
const int64_t ldv )
{
#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);
#else
return qmckl_ao_polynomial_vgl_doc (context, X, R, lmax, n, L, ldl, VGL, ldv);
#endif
}
#+end_src
#+begin_src f90 :tangle (eval f) #+begin_src f90 :tangle (eval f)
integer function qmckl_ao_polynomial_vgl_f (context, & integer function qmckl_ao_polynomial_vgl_doc_f (context, &
X, R, lmax, n, L, ldl, VGL, ldv) result(info) X, R, lmax, n, L, ldl, VGL, ldv) result(info)
use qmckl use qmckl
implicit none implicit none
@ -4187,14 +4224,14 @@ integer function qmckl_ao_polynomial_vgl_f (context, &
info = QMCKL_SUCCESS info = QMCKL_SUCCESS
end function qmckl_ao_polynomial_vgl_f end function qmckl_ao_polynomial_vgl_doc_f
#+end_src #+end_src
#+CALL: generate_c_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+CALL: generate_c_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_vgl_doc" )
#+RESULTS: #+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none #+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_ao_polynomial_vgl & integer(c_int32_t) function qmckl_ao_polynomial_vgl_doc &
(context, X, R, lmax, n, L, ldl, VGL, ldv) & (context, X, R, lmax, n, L, ldl, VGL, ldv) &
bind(C) result(info) bind(C) result(info)
@ -4211,14 +4248,40 @@ end function qmckl_ao_polynomial_vgl_f
real (c_double ) , intent(out) :: VGL(ldv,n) real (c_double ) , intent(out) :: VGL(ldv,n)
integer (c_int64_t) , intent(in) , value :: ldv integer (c_int64_t) , intent(in) , value :: ldv
integer(c_int32_t), external :: qmckl_ao_polynomial_vgl_f integer(c_int32_t), external :: qmckl_ao_polynomial_vgl_doc_f
info = qmckl_ao_polynomial_vgl_f & info = qmckl_ao_polynomial_vgl_doc_f &
(context, X, R, lmax, n, L, ldl, VGL, ldv) (context, X, R, lmax, n, L, ldl, VGL, ldv)
end function qmckl_ao_polynomial_vgl end function qmckl_ao_polynomial_vgl_doc
#+end_src #+end_src
#+CALL: generate_f_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("FRetType"),fname=get_value("Name")) #+CALL: generate_f_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("FRetType"),fname="qmckl_ao_polynomial_vgl_doc" )
#+RESULTS:
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface
integer(c_int32_t) 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
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_vgl_doc
end interface
#+end_src
#+CALL: generate_f_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("FRetType"),fname="qmckl_ao_polynomial_vgl" )
#+RESULTS: #+RESULTS:
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none #+begin_src f90 :tangle (eval fh_func) :comments org :exports none
@ -4244,7 +4307,9 @@ end function qmckl_ao_polynomial_vgl_f
end interface end interface
#+end_src #+end_src
#+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_transp_vgl")
#+RESULTS:
#+begin_src c :tangle (eval h_func) :comments org #+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_ao_polynomial_transp_vgl ( qmckl_exit_code qmckl_ao_polynomial_transp_vgl (
const qmckl_context context, const qmckl_context context,
@ -4255,11 +4320,48 @@ end function qmckl_ao_polynomial_vgl_f
int32_t* const L, int32_t* const L,
const int64_t ldl, const int64_t ldl,
double* const VGL, double* const VGL,
const int64_t ldv ); const int64_t ldv );
#+end_src
#+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_transp_vgl_doc")
#+RESULTS:
#+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_ao_polynomial_transp_vgl_doc (
const qmckl_context context,
const double* X,
const double* R,
const int32_t lmax,
int64_t* n,
int32_t* const L,
const int64_t ldl,
double* const VGL,
const int64_t ldv );
#+end_src
#+begin_src c :tangle (eval c) :comments org
qmckl_exit_code
qmckl_ao_polynomial_transp_vgl (const qmckl_context context,
const double* X,
const double* R,
const int32_t lmax,
int64_t* n,
int32_t* const L,
const int64_t ldl,
double* const VGL,
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_doc (context, X, R, lmax, n, L, ldl, VGL, ldv);
#else
return qmckl_ao_polynomial_transp_vgl_doc (context, X, R, lmax, n, L, ldl, VGL, ldv);
#endif
}
#+end_src #+end_src
#+begin_src f90 :tangle (eval f) #+begin_src f90 :tangle (eval f)
integer function qmckl_ao_polynomial_transp_vgl_f (context, & integer function qmckl_ao_polynomial_transp_vgl_doc_f (context, &
X, R, lmax, n, L, ldl, VGL, ldv) result(info) X, R, lmax, n, L, ldl, VGL, ldv) result(info)
use qmckl use qmckl
implicit none implicit none
@ -4386,14 +4488,14 @@ integer function qmckl_ao_polynomial_transp_vgl_f (context, &
info = QMCKL_SUCCESS info = QMCKL_SUCCESS
end function qmckl_ao_polynomial_transp_vgl_f end function qmckl_ao_polynomial_transp_vgl_doc_f
#+end_src #+end_src
#+CALL: generate_c_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+CALL: generate_c_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_transp_vgl_doc")
#+RESULTS: #+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none #+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_ao_polynomial_transp_vgl & integer(c_int32_t) function qmckl_ao_polynomial_transp_vgl_doc &
(context, X, R, lmax, n, L, ldl, VGL, ldv) & (context, X, R, lmax, n, L, ldl, VGL, ldv) &
bind(C) result(info) bind(C) result(info)
@ -4407,17 +4509,43 @@ end function qmckl_ao_polynomial_transp_vgl_f
integer (c_int64_t) , intent(inout) :: n integer (c_int64_t) , intent(inout) :: n
integer (c_int32_t) , intent(out) :: L(ldl,n) integer (c_int32_t) , intent(out) :: L(ldl,n)
integer (c_int64_t) , intent(in) , value :: ldl integer (c_int64_t) , intent(in) , value :: ldl
real (c_double ) , intent(out) :: VGL(ldv,5) real (c_double ) , intent(out) :: VGL(ldv,n)
integer (c_int64_t) , intent(in) , value :: ldv integer (c_int64_t) , intent(in) , value :: ldv
integer(c_int32_t), external :: qmckl_ao_polynomial_transp_vgl_f integer(c_int32_t), external :: qmckl_ao_polynomial_transp_vgl_doc_f
info = qmckl_ao_polynomial_transp_vgl_f & info = qmckl_ao_polynomial_transp_vgl_doc_f &
(context, X, R, lmax, n, L, ldl, VGL, ldv) (context, X, R, lmax, n, L, ldl, VGL, ldv)
end function qmckl_ao_polynomial_transp_vgl end function qmckl_ao_polynomial_transp_vgl_doc
#+end_src #+end_src
#+CALL: generate_f_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("FRetType"),fname=get_value("Name")) #+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 &
(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)
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: #+RESULTS:
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none #+begin_src f90 :tangle (eval fh_func) :comments org :exports none
@ -4436,11 +4564,11 @@ end function qmckl_ao_polynomial_transp_vgl_f
integer (c_int64_t) , intent(inout) :: n integer (c_int64_t) , intent(inout) :: n
integer (c_int32_t) , intent(out) :: L(ldl,n) integer (c_int32_t) , intent(out) :: L(ldl,n)
integer (c_int64_t) , intent(in) , value :: ldl integer (c_int64_t) , intent(in) , value :: ldl
real (c_double ) , intent(out) :: VGL(ldv,5) real (c_double ) , intent(out) :: VGL(ldv,n)
integer (c_int64_t) , intent(in) , value :: ldv integer (c_int64_t) , intent(in) , value :: ldv
end function qmckl_ao_polynomial_transp_vgl end function qmckl_ao_polynomial_transp_vgl
end interface end interface
#+end_src #+end_src
*** Test :noexport: *** Test :noexport:
@ -4602,7 +4730,7 @@ integer function qmckl_compute_ao_vgl_doc_f(context, &
integer :: lstart(0:20) integer :: lstart(0:20)
double precision :: x, y, z, r2 double precision :: x, y, z, r2
double precision :: cutoff double precision :: cutoff
integer, external :: qmckl_ao_polynomial_vgl_f integer, external :: qmckl_ao_polynomial_vgl_doc_f
double precision, allocatable :: poly_vgl(:,:) double precision, allocatable :: poly_vgl(:,:)
integer , allocatable :: powers(:,:), ao_index(:) integer , allocatable :: powers(:,:), ao_index(:)
@ -4650,7 +4778,7 @@ integer function qmckl_compute_ao_vgl_doc_f(context, &
end if end if
! Compute polynomials ! Compute polynomials
info = qmckl_ao_polynomial_vgl_f(context, e_coord, n_coord, & info = qmckl_ao_polynomial_vgl_doc_f(context, e_coord, n_coord, &
nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, & nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, &
poly_vgl, 5_8) poly_vgl, 5_8)