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compute_cord_vect_full done

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Gianfranco Abrusci 2022-04-05 14:23:20 +02:00
parent 511eba5843
commit 586eb92801
1 changed files with 101 additions and 22 deletions
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org/qmckl_jastrow.org
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@ -5055,7 +5055,7 @@ qmckl_exit_code qmckl_compute_dim_cord_vect (
| ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | out | Full list of coefficients |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_cord_vect_full_f( &
integer function qmckl_compute_cord_vect_full_doc_f( &
context, nucl_num, dim_cord_vect, type_nucl_num, &
type_nucl_vector, cord_vector, cord_vect_full) &
result(info)
@ -5098,29 +5098,14 @@ integer function qmckl_compute_cord_vect_full_f( &
cord_vect_full(a,1:dim_cord_vect) = cord_vector(type_nucl_vector(a),1:dim_cord_vect)
end do
end function qmckl_compute_cord_vect_full_f
end function qmckl_compute_cord_vect_full_doc_f
#+end_src
#+CALL: generate_c_header(table=qmckl_factor_cord_vect_full_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+RESULTS:
#+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_compute_cord_vect_full (
const qmckl_context context,
const int64_t nucl_num,
const int64_t dim_cord_vect,
const int64_t type_nucl_num,
const int64_t* type_nucl_vector,
const double* cord_vector,
double* const cord_vect_full );
#+end_src
#+CALL: generate_c_interface(table=qmckl_factor_cord_vect_full_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+CALL: generate_c_interface(table=qmckl_factor_cord_vect_full_args,rettyp=get_value("CRetType"),fname="qmckl_compute_cord_vect_full_doc")
#+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_cord_vect_full &
integer(c_int32_t) function qmckl_compute_cord_vect_full_doc &
(context, nucl_num, dim_cord_vect, type_nucl_num, type_nucl_vector, cord_vector, cord_vect_full) &
bind(C) result(info)
@ -5135,13 +5120,106 @@ end function qmckl_compute_cord_vect_full_f
real (c_double ) , intent(in) :: cord_vector(type_nucl_num,dim_cord_vect)
real (c_double ) , intent(out) :: cord_vect_full(nucl_num,dim_cord_vect)
integer(c_int32_t), external :: qmckl_compute_cord_vect_full_f
info = qmckl_compute_cord_vect_full_f &
integer(c_int32_t), external :: qmckl_compute_cord_vect_full_doc_f
info = qmckl_compute_cord_vect_full_doc_f &
(context, nucl_num, dim_cord_vect, type_nucl_num, type_nucl_vector, cord_vector, cord_vect_full)
end function qmckl_compute_cord_vect_full
end function qmckl_compute_cord_vect_full_doc
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
qmckl_exit_code qmckl_compute_cord_vect_full_hpc (
const qmckl_context context,
const int64_t nucl_num,
const int64_t dim_cord_vect,
const int64_t type_nucl_num,
const int64_t* type_nucl_vector,
const double* cord_vector,
double* const cord_vect_full ) {
if (context == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT;
}
if (nucl_num <= 0) {
return QMCKL_INVALID_ARG_2;
}
if (type_nucl_num <= 0) {
return QMCKL_INVALID_ARG_4;
}
if (dim_cord_vect <= 0) {
return QMCKL_INVALID_ARG_5;
}
for (int i=0; i < dim_cord_vect; ++i) {
for (int a=0; a < nucl_num; ++a){
cord_vect_full[a + i*nucl_num] = cord_vector[(type_nucl_vector[a]-1)+i*type_nucl_num];
}
}
return QMCKL_SUCCESS;
}
#+end_src
#+CALL: generate_c_header(table=qmckl_factor_cord_vect_full_args,rettyp=get_value("CRetType"),fname="qmckl_compute_cord_vect_full_doc")
#+RESULTS:
#+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_compute_cord_vect_full (
const qmckl_context context,
const int64_t nucl_num,
const int64_t dim_cord_vect,
const int64_t type_nucl_num,
const int64_t* type_nucl_vector,
const double* cord_vector,
double* const cord_vect_full );
#+end_src
#+begin_src c :tangle (eval h_private_func) :comments org
qmckl_exit_code qmckl_compute_cord_vect_full_doc (
const qmckl_context context,
const int64_t nucl_num,
const int64_t dim_cord_vect,
const int64_t type_nucl_num,
const int64_t* type_nucl_vector,
const double* cord_vector,
double* const cord_vect_full );
#+end_src
#+begin_src c :tangle (eval h_private_func) :comments org
qmckl_exit_code qmckl_compute_cord_vect_full_hpc (
const qmckl_context context,
const int64_t nucl_num,
const int64_t dim_cord_vect,
const int64_t type_nucl_num,
const int64_t* type_nucl_vector,
const double* cord_vector,
double* const cord_vect_full );
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
qmckl_exit_code qmckl_compute_cord_vect_full (
const qmckl_context context,
const int64_t nucl_num,
const int64_t dim_cord_vect,
const int64_t type_nucl_num,
const int64_t* type_nucl_vector,
const double* cord_vector,
double* const cord_vect_full ) {
#ifdef HAVE_HPC
return qmckl_compute_cord_vect_full_hpc(context, nucl_num, dim_cord_vect, type_nucl_num, type_nucl_vector, cord_vector, cord_vect_full);
#else
return qmckl_compute_cord_vect_full_doc(context, nucl_num, dim_cord_vect, type_nucl_num, type_nucl_vector, cord_vector, cord_vect_full);
#endif
}
#+end_src
*** Compute lkpm_combined_index
:PROPERTIES:
:Name: qmckl_compute_lkpm_combined_index
@ -6339,6 +6417,7 @@ double factor_een[walk_num];
rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]),walk_num);
assert(fabs(factor_een[0] + 0.37407972141304213) < 1e-12);
return QMCKL_SUCCESS;
#+end_src
** Electron-electron-nucleus Jastrow \(f_{een}\) derivative