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Update qmckl_determinant

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Anthony Scemama 2022-01-06 01:04:20 +01:00
parent bd36ed0b48
commit d248a53ffa
1 changed files with 194 additions and 168 deletions
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@ -841,16 +841,18 @@ qmckl_exit_code qmckl_provide_det_vgl_beta(qmckl_context context) {
:END: :END:
#+NAME: qmckl_compute_det_vgl_alpha_args #+NAME: qmckl_compute_det_vgl_alpha_args
| ~qmckl_context~ | ~context~ | in | Global state | | Variable | Type | In/Out | Description |
| ~int64_t~ | ~det_num_alpha~ | in | Number of determinants | |------------------+------------------------------------------------------------+--------+-------------------------------------------|
| ~int64_t~ | ~walk_num~ | in | Number of walkers | | ~context~ | ~qmckl_context~ | in | Global state |
| ~int64_t~ | ~alpha_num~ | in | Number of electrons | | ~det_num_alpha~ | ~int64_t~ | in | Number of determinants |
| ~int64_t~ | ~beta_num~ | in | Number of electrons | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~int64_t~ | ~elec_num~ | in | Number of electrons | | ~alpha_num~ | ~int64_t~ | in | Number of electrons |
| ~int64_t~ | ~mo_index_alpha[det_num_alpha][walk_num][alpha_num]~ | in | MO indices for electrons | | ~beta_num~ | ~int64_t~ | in | Number of electrons |
| ~int64_t~ | ~mo_num~ | in | Number of MOs | | ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~double~ | ~mo_vgl[5][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs | | ~mo_index_alpha~ | ~int64_t[det_num_alpha][walk_num][alpha_num]~ | in | MO indices for electrons |
| ~double~ | ~det_vgl_alpha[det_num_alpha][walk_num][5][alpha_num][alpha_num]~ | out | Value, gradients and Laplacian of the Det | | ~mo_num~ | ~int64_t~ | in | Number of MOs |
| ~mo_vgl~ | ~double[5][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs |
| ~det_vgl_alpha~ | ~double[det_num_alpha][walk_num][5][alpha_num][alpha_num]~ | out | Value, gradients and Laplacian of the Det |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_det_vgl_alpha_f(context, & integer function qmckl_compute_det_vgl_alpha_f(context, &
@ -916,20 +918,20 @@ end function qmckl_compute_det_vgl_alpha_f
#+end_src #+end_src
#+CALL: generate_c_header(table=qmckl_compute_det_vgl_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_alpha")) #+CALL: generate_c_header(table=qmckl_compute_det_vgl_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_alpha"))
#+RESULTS: #+RESULTS:
#+begin_src c :tangle (eval h_func) :comments org #+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_compute_det_vgl_alpha ( qmckl_exit_code qmckl_compute_det_vgl_alpha (
const qmckl_context context, const qmckl_context context,
const int64_t det_num_alpha, const int64_t det_num_alpha,
const int64_t walk_num, const int64_t walk_num,
const int64_t alpha_num, const int64_t alpha_num,
const int64_t beta_num, const int64_t beta_num,
const int64_t elec_num, const int64_t elec_num,
const int64_t* mo_index_alpha, const int64_t* mo_index_alpha,
const int64_t mo_num, const int64_t mo_num,
const double* mo_vgl, const double* mo_vgl,
double* const det_vgl_alpha ); double* const det_vgl_alpha );
#+end_src #+end_src
#+CALL: generate_c_interface(table=qmckl_compute_det_vgl_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_alpha")) #+CALL: generate_c_interface(table=qmckl_compute_det_vgl_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_alpha"))
@ -937,17 +939,17 @@ end function qmckl_compute_det_vgl_alpha_f
#+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_det_vgl_alpha & integer(c_int32_t) function qmckl_compute_det_vgl_alpha &
(context, & (context, &
det_num_alpha, & det_num_alpha, &
walk_num, & walk_num, &
alpha_num, & alpha_num, &
beta_num, & beta_num, &
elec_num, & elec_num, &
mo_index_alpha, & mo_index_alpha, &
mo_num, & mo_num, &
mo_vgl, & mo_vgl, &
det_vgl_alpha) & det_vgl_alpha) &
bind(C) result(info) bind(C) result(info)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
implicit none implicit none
@ -965,16 +967,16 @@ end function qmckl_compute_det_vgl_alpha_f
integer(c_int32_t), external :: qmckl_compute_det_vgl_alpha_f integer(c_int32_t), external :: qmckl_compute_det_vgl_alpha_f
info = qmckl_compute_det_vgl_alpha_f & info = qmckl_compute_det_vgl_alpha_f &
(context, & (context, &
det_num_alpha, & det_num_alpha, &
walk_num, & walk_num, &
alpha_num, & alpha_num, &
beta_num, & beta_num, &
elec_num, & elec_num, &
mo_index_alpha, & mo_index_alpha, &
mo_num, & mo_num, &
mo_vgl, & mo_vgl, &
det_vgl_alpha) det_vgl_alpha)
end function qmckl_compute_det_vgl_alpha end function qmckl_compute_det_vgl_alpha
#+end_src #+end_src
@ -987,16 +989,18 @@ end function qmckl_compute_det_vgl_alpha_f
:END: :END:
#+NAME: qmckl_compute_det_vgl_beta_args #+NAME: qmckl_compute_det_vgl_beta_args
| ~qmckl_context~ | ~context~ | in | Global state | | Variable | Type | In/Out | Description |
| ~int64_t~ | ~det_num_beta~ | in | Number of determinants | |-----------------+---------------------------------------------------------+--------+-------------------------------------------|
| ~int64_t~ | ~walk_num~ | in | Number of walkers | | ~context~ | ~qmckl_context~ | in | Global state |
| ~int64_t~ | ~alpha_num~ | in | Number of electrons | | ~det_num_beta~ | ~int64_t~ | in | Number of determinants |
| ~int64_t~ | ~beta_num~ | in | Number of electrons | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~int64_t~ | ~elec_num~ | in | Number of electrons | | ~alpha_num~ | ~int64_t~ | in | Number of electrons |
| ~int64_t~ | ~mo_index_beta[det_num_beta][walk_num][beta_num]~ | in | Number of electrons | | ~beta_num~ | ~int64_t~ | in | Number of electrons |
| ~int64_t~ | ~mo_num~ | in | Number of MOs | | ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~double~ | ~mo_vgl[5][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs | | ~mo_index_beta~ | ~int64_t[det_num_beta][walk_num][beta_num]~ | in | Number of electrons |
| ~double~ | ~det_vgl_beta[det_num_beta][walk_num][5][beta_num][beta_num]~ | out | Value, gradients and Laplacian of the Det | | ~mo_num~ | ~int64_t~ | in | Number of MOs |
| ~mo_vgl~ | ~double[5][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs |
| ~det_vgl_beta~ | ~double[det_num_beta][walk_num][5][beta_num][beta_num]~ | out | Value, gradients and Laplacian of the Det |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_det_vgl_beta_f(context, & integer function qmckl_compute_det_vgl_beta_f(context, &
@ -1066,16 +1070,16 @@ end function qmckl_compute_det_vgl_beta_f
#+RESULTS: #+RESULTS:
#+begin_src c :tangle (eval h_func) :comments org #+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_compute_det_vgl_beta ( qmckl_exit_code qmckl_compute_det_vgl_beta (
const qmckl_context context, const qmckl_context context,
const int64_t det_num_beta, const int64_t det_num_beta,
const int64_t walk_num, const int64_t walk_num,
const int64_t alpha_num, const int64_t alpha_num,
const int64_t beta_num, const int64_t beta_num,
const int64_t elec_num, const int64_t elec_num,
const int64_t* mo_index_beta, const int64_t* mo_index_beta,
const int64_t mo_num, const int64_t mo_num,
const double* mo_vgl, const double* mo_vgl,
double* const det_vgl_beta ); double* const det_vgl_beta );
#+end_src #+end_src
#+CALL: generate_c_interface(table=qmckl_compute_det_vgl_beta_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_beta")) #+CALL: generate_c_interface(table=qmckl_compute_det_vgl_beta_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_beta"))
@ -1083,17 +1087,17 @@ end function qmckl_compute_det_vgl_beta_f
#+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_det_vgl_beta & integer(c_int32_t) function qmckl_compute_det_vgl_beta &
(context, & (context, &
det_num_beta, & det_num_beta, &
walk_num, & walk_num, &
alpha_num, & alpha_num, &
beta_num, & beta_num, &
elec_num, & elec_num, &
mo_index_beta, & mo_index_beta, &
mo_num, & mo_num, &
mo_vgl, & mo_vgl, &
det_vgl_beta) & det_vgl_beta) &
bind(C) result(info) bind(C) result(info)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
implicit none implicit none
@ -1111,16 +1115,16 @@ end function qmckl_compute_det_vgl_beta_f
integer(c_int32_t), external :: qmckl_compute_det_vgl_beta_f integer(c_int32_t), external :: qmckl_compute_det_vgl_beta_f
info = qmckl_compute_det_vgl_beta_f & info = qmckl_compute_det_vgl_beta_f &
(context, & (context, &
det_num_beta, & det_num_beta, &
walk_num, & walk_num, &
alpha_num, & alpha_num, &
beta_num, & beta_num, &
elec_num, & elec_num, &
mo_index_beta, & mo_index_beta, &
mo_num, & mo_num, &
mo_vgl, & mo_vgl, &
det_vgl_beta) det_vgl_beta)
end function qmckl_compute_det_vgl_beta end function qmckl_compute_det_vgl_beta
#+end_src #+end_src
@ -1761,14 +1765,16 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
:END: :END:
#+NAME: qmckl_det_inv_matrix_alpha_args #+NAME: qmckl_det_inv_matrix_alpha_args
| ~qmckl_context~ | ~context~ | in | Global state | | Variable | Type | In/Out | Description |
| ~int64_t~ | ~det_num_alpha~ | in | Number of determinants | |------------------------+------------------------------------------------------------+--------+--------------------------------------------------------------|
| ~int64_t~ | ~walk_num~ | in | Number of walkers | | ~context~ | ~qmckl_context~ | in | Global state |
| ~int64_t~ | ~alpha_num~ | in | Number of electrons | | ~det_num_alpha~ | ~int64_t~ | in | Number of determinants |
| ~double~ | ~det_vgl_alpha[det_num_alpha][walk_num][5][alpha_num][alpha_num]~ | in | determinant matrix Value, gradients and Laplacian of the MOs | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~double~ | ~det_value_alpha[det_num_alpha][walk_num]~ | out | value of determinant matrix | | ~alpha_num~ | ~int64_t~ | in | Number of electrons |
| ~double~ | ~det_adj_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]~ | out | adjoint of determinant matrix | | ~det_vgl_alpha~ | ~double[det_num_alpha][walk_num][5][alpha_num][alpha_num]~ | in | determinant matrix Value, gradients and Laplacian of the MOs |
| ~double~ | ~det_inv_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]~ | out | inverse of determinant matrix | | ~det_value_alpha~ | ~double[det_num_alpha][walk_num]~ | out | value of determinant matrix |
| ~det_adj_matrix_alpha~ | ~double[det_num_alpha][walk_num][alpha_num][alpha_num]~ | out | adjoint of determinant matrix |
| ~det_inv_matrix_alpha~ | ~double[det_num_alpha][walk_num][alpha_num][alpha_num]~ | out | inverse of determinant matrix |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_det_inv_matrix_alpha_f(context, & integer function qmckl_compute_det_inv_matrix_alpha_f(context, &
@ -1814,14 +1820,23 @@ integer function qmckl_compute_det_inv_matrix_alpha_f(context, &
LDA = alpha_num LDA = alpha_num
do idet = 1, det_num_alpha do idet = 1, det_num_alpha
do iwalk = 1, walk_num do iwalk = 1, walk_num
! Value ! Value
matA(1:alpha_num,1:alpha_num) = det_vgl_alpha(1:alpha_num, 1:alpha_num, 1, iwalk, idet) matA(1:alpha_num,1:alpha_num) = &
res = qmckl_adjugate(context, alpha_num, LDA, matA, det_l) det_vgl_alpha(1:alpha_num, 1:alpha_num, 1, iwalk, idet)
det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = matA
det_inv_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = matA/det_l res = qmckl_adjugate(context, &
det_value_alpha(iwalk, idet) = det_l alpha_num, matA, LDA, &
end do det_adj_matrix_alpha(1, 1, iwalk, idet), &
int(size(det_adj_matrix_alpha,1),8), &
det_l)
det_inv_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = &
(1.d0/det_l) * &
det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet)
det_value_alpha(iwalk, idet) = det_l
end do
end do end do
deallocate(matA) deallocate(matA)
@ -1833,14 +1848,14 @@ end function qmckl_compute_det_inv_matrix_alpha_f
#+RESULTS: #+RESULTS:
#+begin_src c :tangle (eval h_func) :comments org #+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_compute_det_inv_matrix_alpha ( qmckl_exit_code qmckl_compute_det_inv_matrix_alpha (
const qmckl_context context, const qmckl_context context,
const int64_t det_num_alpha, const int64_t det_num_alpha,
const int64_t walk_num, const int64_t walk_num,
const int64_t alpha_num, const int64_t alpha_num,
const double* det_vgl_alpha, const double* det_vgl_alpha,
double* const det_value_alpha, double* const det_value_alpha,
double* const det_adj_matrix_alpha, double* const det_adj_matrix_alpha,
double* const det_inv_matrix_alpha ); double* const det_inv_matrix_alpha );
#+end_src #+end_src
#+CALL: generate_c_interface(table=qmckl_det_inv_matrix_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix_alpha")) #+CALL: generate_c_interface(table=qmckl_det_inv_matrix_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix_alpha"))
@ -1848,15 +1863,15 @@ end function qmckl_compute_det_inv_matrix_alpha_f
#+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_det_inv_matrix_alpha & integer(c_int32_t) function qmckl_compute_det_inv_matrix_alpha &
(context, & (context, &
det_num_alpha, & det_num_alpha, &
walk_num, & walk_num, &
alpha_num, & alpha_num, &
det_vgl_alpha, & det_vgl_alpha, &
det_value_alpha, & det_value_alpha, &
det_adj_matrix_alpha, & det_adj_matrix_alpha, &
det_inv_matrix_alpha) & det_inv_matrix_alpha) &
bind(C) result(info) bind(C) result(info)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
implicit none implicit none
@ -1872,14 +1887,14 @@ end function qmckl_compute_det_inv_matrix_alpha_f
integer(c_int32_t), external :: qmckl_compute_det_inv_matrix_alpha_f integer(c_int32_t), external :: qmckl_compute_det_inv_matrix_alpha_f
info = qmckl_compute_det_inv_matrix_alpha_f & info = qmckl_compute_det_inv_matrix_alpha_f &
(context, & (context, &
det_num_alpha, & det_num_alpha, &
walk_num, & walk_num, &
alpha_num, & alpha_num, &
det_vgl_alpha, & det_vgl_alpha, &
det_value_alpha, & det_value_alpha, &
det_adj_matrix_alpha, & det_adj_matrix_alpha, &
det_inv_matrix_alpha) det_inv_matrix_alpha)
end function qmckl_compute_det_inv_matrix_alpha end function qmckl_compute_det_inv_matrix_alpha
#+end_src #+end_src
@ -1892,14 +1907,16 @@ end function qmckl_compute_det_inv_matrix_alpha_f
:END: :END:
#+NAME: qmckl_det_inv_matrix_beta_args #+NAME: qmckl_det_inv_matrix_beta_args
| ~qmckl_context~ | ~context~ | in | Global state | | Variable | Type | In/Out | Description |
| ~int64_t~ | ~det_num_beta~ | in | Number of determinants | |-----------------------+---------------------------------------------------------+--------+--------------------------------------------------------------|
| ~int64_t~ | ~walk_num~ | in | Number of walkers | | ~context~ | ~qmckl_context~ | in | Global state |
| ~int64_t~ | ~beta_num~ | in | Number of electrons | | ~det_num_beta~ | ~int64_t~ | in | Number of determinants |
| ~double~ | ~det_vgl_beta[det_num_beta][walk_num][5][beta_num][beta_num]~ | in | determinant matrix Value, gradients and Laplacian of the MOs | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~double~ | ~det_value_beta[det_num_beta][walk_num]~ | out | value of determinant matrix | | ~beta_num~ | ~int64_t~ | in | Number of electrons |
| ~double~ | ~det_adj_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | out | adjoint of determinant matrix | | ~det_vgl_beta~ | ~double[det_num_beta][walk_num][5][beta_num][beta_num]~ | in | determinant matrix Value, gradients and Laplacian of the MOs |
| ~double~ | ~det_inv_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | out | inverse of determinant matrix | | ~det_value_beta~ | ~double[det_num_beta][walk_num]~ | out | value of determinant matrix |
| ~det_adj_matrix_beta~ | ~double[det_num_beta][walk_num][beta_num][beta_num]~ | out | adjoint of determinant matrix |
| ~det_inv_matrix_beta~ | ~double[det_num_beta][walk_num][beta_num][beta_num]~ | out | inverse of determinant matrix |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_det_inv_matrix_beta_f(context, & integer function qmckl_compute_det_inv_matrix_beta_f(context, &
@ -1945,33 +1962,43 @@ integer function qmckl_compute_det_inv_matrix_beta_f(context, &
LDA = beta_num LDA = beta_num
do idet = 1, det_num_beta do idet = 1, det_num_beta
do iwalk = 1, walk_num do iwalk = 1, walk_num
! Value ! Value
matA(1:beta_num,1:beta_num) = det_vgl_beta(1:beta_num, 1:beta_num, 1, iwalk, idet) matA(1:beta_num,1:beta_num) = &
res = qmckl_adjugate(context, beta_num, LDA, matA, det_l) det_vgl_beta(1:beta_num, 1:beta_num, 1, iwalk, idet)
det_adj_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = matA
det_inv_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = matA/det_l res = qmckl_adjugate(context, &
det_value_beta(iwalk, idet) = det_l beta_num, matA, LDA, &
end do det_adj_matrix_beta(1, 1, iwalk, idet), &
int(size(det_adj_matrix_beta,1),8), &
det_l)
det_inv_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = &
(1.d0/det_l) * &
det_adj_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet)
det_value_beta(iwalk, idet) = det_l
end do
end do end do
deallocate(matA) deallocate(matA)
end function qmckl_compute_det_inv_matrix_beta_f end function qmckl_compute_det_inv_matrix_beta_f
#+end_src #+end_src
#+CALL: generate_c_header(table=qmckl_det_inv_matrix_beta_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix_beta")) #+CALL: generate_c_header(table=qmckl_det_inv_matrix_beta_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix_beta"))
#+RESULTS: #+RESULTS:
#+begin_src c :tangle (eval h_func) :comments org #+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_compute_det_inv_matrix_beta ( qmckl_exit_code qmckl_compute_det_inv_matrix_beta (
const qmckl_context context, const qmckl_context context,
const int64_t det_num_beta, const int64_t det_num_beta,
const int64_t walk_num, const int64_t walk_num,
const int64_t beta_num, const int64_t beta_num,
const double* det_vgl_beta, const double* det_vgl_beta,
double* const det_value_beta, double* const det_value_beta,
double* const det_adj_matrix_beta, double* const det_adj_matrix_beta,
double* const det_inv_matrix_beta ); double* const det_inv_matrix_beta );
#+end_src #+end_src
#+CALL: generate_c_interface(table=qmckl_det_inv_matrix_beta_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix_beta")) #+CALL: generate_c_interface(table=qmckl_det_inv_matrix_beta_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix_beta"))
@ -1979,15 +2006,15 @@ end function qmckl_compute_det_inv_matrix_beta_f
#+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_det_inv_matrix_beta & integer(c_int32_t) function qmckl_compute_det_inv_matrix_beta &
(context, & (context, &
det_num_beta, & det_num_beta, &
walk_num, & walk_num, &
beta_num, & beta_num, &
det_vgl_beta, & det_vgl_beta, &
det_value_beta, & det_value_beta, &
det_adj_matrix_beta, & det_adj_matrix_beta, &
det_inv_matrix_beta) & det_inv_matrix_beta) &
bind(C) result(info) bind(C) result(info)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
implicit none implicit none
@ -2003,20 +2030,19 @@ end function qmckl_compute_det_inv_matrix_beta_f
integer(c_int32_t), external :: qmckl_compute_det_inv_matrix_beta_f integer(c_int32_t), external :: qmckl_compute_det_inv_matrix_beta_f
info = qmckl_compute_det_inv_matrix_beta_f & info = qmckl_compute_det_inv_matrix_beta_f &
(context, & (context, &
det_num_beta, & det_num_beta, &
walk_num, & walk_num, &
beta_num, & beta_num, &
det_vgl_beta, & det_vgl_beta, &
det_value_beta, & det_value_beta, &
det_adj_matrix_beta, & det_adj_matrix_beta, &
det_inv_matrix_beta) det_inv_matrix_beta)
end function qmckl_compute_det_inv_matrix_beta end function qmckl_compute_det_inv_matrix_beta
#+end_src #+end_src
*** Test :noexport:
*** Test
#+begin_src c :tangle (eval c_test) :exports none #+begin_src c :tangle (eval c_test) :exports none
// Get adjoint of the slater-determinant // Get adjoint of the slater-determinant