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