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Fix previous commit

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This commit is contained in:
Anthony Scemama 2022-04-20 16:11:06 +02:00
parent e995d81b7e
commit 5c5c13f5b3
1 changed files with 21 additions and 21 deletions
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org/qmckl_mo.org
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@ -257,10 +257,10 @@ bool qmckl_mo_basis_provided(const qmckl_context context) {
#+end_src #+end_src
*** Fortran interfaces *** Fortran interfaces
#+begin_src f90 :tangle (eval fh_func) :comments org #+begin_src f90 :tangle (eval fh_func) :comments org
interface interface
integer(c_int32_t) function qmckl_get_mo_basis_mo_num (context, & integer(c_int32_t) function qmckl_get_mo_basis_mo_num (context, &
mo_num) bind(C) mo_num) bind(C)
@ -280,7 +280,7 @@ interface
implicit none implicit none
integer (c_int64_t) , intent(in) , value :: context integer (c_int64_t) , intent(in) , value :: context
double precision, intent(out) :: coefficient(*) double precision, intent(out) :: coefficient(*)
integer (c_int64_t) , intent(int), value :: size_max integer (c_int64_t) , intent(in) , value :: size_max
end function qmckl_get_mo_basis_coefficient end function qmckl_get_mo_basis_coefficient
end interface end interface
@ -397,7 +397,7 @@ qmckl_exit_code qmckl_finalize_mo_basis(qmckl_context context) {
} }
assert (ctx->mo_basis.coefficient != NULL); assert (ctx->mo_basis.coefficient != NULL);
if (ctx->mo_basis.coefficient_t != NULL) { if (ctx->mo_basis.coefficient_t != NULL) {
qmckl_exit_code rc = qmckl_free(context, ctx->mo_basis.coefficient); qmckl_exit_code rc = qmckl_free(context, ctx->mo_basis.coefficient);
if (rc != QMCKL_SUCCESS) { if (rc != QMCKL_SUCCESS) {
@ -474,7 +474,7 @@ qmckl_get_mo_basis_mo_vgl(qmckl_context context,
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
import import
implicit none implicit none
integer (c_int64_t) , intent(in) , value :: context integer (c_int64_t) , intent(in) , value :: context
double precision, intent(out) :: mo_vgl(*) double precision, intent(out) :: mo_vgl(*)
integer (c_int64_t) , intent(in) , value :: size_max integer (c_int64_t) , intent(in) , value :: size_max
@ -648,8 +648,8 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
matrix multiplication instead of a dgemm, as exposed in matrix multiplication instead of a dgemm, as exposed in
https://dx.doi.org/10.1007/978-3-642-38718-0_14. https://dx.doi.org/10.1007/978-3-642-38718-0_14.
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_mo_basis_mo_vgl_doc_f(context, & integer function qmckl_compute_mo_basis_mo_vgl_doc_f(context, &
ao_num, mo_num, point_num, & ao_num, mo_num, point_num, &
@ -700,7 +700,7 @@ end function qmckl_compute_mo_basis_mo_vgl_doc_f
const int64_t point_num, const int64_t point_num,
const double* coef_normalized_t, const double* coef_normalized_t,
const double* ao_vgl, const double* ao_vgl,
double* const mo_vgl ); double* const mo_vgl );
#+end_src #+end_src
#+CALL: generate_c_header(table=qmckl_mo_basis_mo_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_mo_vgl_doc")) #+CALL: generate_c_header(table=qmckl_mo_basis_mo_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_mo_vgl_doc"))
@ -714,11 +714,11 @@ end function qmckl_compute_mo_basis_mo_vgl_doc_f
const int64_t point_num, const int64_t point_num,
const double* coef_normalized_t, const double* coef_normalized_t,
const double* ao_vgl, const double* ao_vgl,
double* const mo_vgl ); double* const mo_vgl );
#+end_src #+end_src
#+CALL: generate_c_interface(table=qmckl_mo_basis_mo_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_mo_vgl_doc")) #+CALL: generate_c_interface(table=qmckl_mo_basis_mo_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_mo_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_compute_mo_basis_mo_vgl_doc & integer(c_int32_t) function qmckl_compute_mo_basis_mo_vgl_doc &
@ -743,7 +743,7 @@ end function qmckl_compute_mo_basis_mo_vgl_doc_f
end function qmckl_compute_mo_basis_mo_vgl_doc end function qmckl_compute_mo_basis_mo_vgl_doc
#+end_src #+end_src
#+begin_src c :tangle (eval c) :comments org #+begin_src c :tangle (eval c) :comments org
qmckl_exit_code qmckl_exit_code
qmckl_compute_mo_basis_mo_vgl (const qmckl_context context, qmckl_compute_mo_basis_mo_vgl (const qmckl_context context,
const int64_t ao_num, const int64_t ao_num,
@ -760,12 +760,12 @@ qmckl_compute_mo_basis_mo_vgl (const qmckl_context context,
#endif #endif
} }
#+end_src #+end_src
*** HPC version
#+begin_src c :tangle (eval h_func) :comments org
*** HPC version
#+begin_src c :tangle (eval h_func) :comments org
#ifdef HAVE_HPC #ifdef HAVE_HPC
qmckl_exit_code qmckl_exit_code
qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context, qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
@ -778,7 +778,7 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
#endif #endif
#+end_src #+end_src
#+begin_src c :tangle (eval c) :comments org #+begin_src c :tangle (eval c) :comments org
#ifdef HAVE_HPC #ifdef HAVE_HPC
qmckl_exit_code qmckl_exit_code
qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context, qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
@ -844,22 +844,22 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
const double a21 = av1[n+1]; const double a21 = av1[n+1];
const double a31 = av1[n+2]; const double a31 = av1[n+2];
const double a41 = av1[n+3]; const double a41 = av1[n+3];
const double a12 = av2[n ]; const double a12 = av2[n ];
const double a22 = av2[n+1]; const double a22 = av2[n+1];
const double a32 = av2[n+2]; const double a32 = av2[n+2];
const double a42 = av2[n+3]; const double a42 = av2[n+3];
const double a13 = av3[n ]; const double a13 = av3[n ];
const double a23 = av3[n+1]; const double a23 = av3[n+1];
const double a33 = av3[n+2]; const double a33 = av3[n+2];
const double a43 = av3[n+3]; const double a43 = av3[n+3];
const double a14 = av4[n ]; const double a14 = av4[n ];
const double a24 = av4[n+1]; const double a24 = av4[n+1];
const double a34 = av4[n+2]; const double a34 = av4[n+2];
const double a44 = av4[n+3]; const double a44 = av4[n+3];
const double a15 = av5[n ]; const double a15 = av5[n ];
const double a25 = av5[n+1]; const double a25 = av5[n+1];
const double a35 = av5[n+2]; const double a35 = av5[n+2];