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Fixed documentation
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@ -97,8 +97,8 @@ int main() {
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| ~ee_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
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| ~ee_pot~ | ~double[walk_num]~ | Electron-electron rescaled distances derivatives |
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| ~ee_pot_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
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| ~en_pot~ | double[walk_num] | Electron-nucleus potential energy |
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| ~en_pot_date~ | int64_t | Date when the electron-nucleus potential energy was computed |
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| ~en_pot~ | ~double[walk_num]~ | Electron-nucleus potential energy |
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| ~en_pot_date~ | ~int64_t~ | Date when the electron-nucleus potential energy was computed |
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| ~en_distance_rescaled~ | ~double[walk_num][nucl_num][num]~ | Electron-nucleus distances |
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| ~en_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
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| ~en_distance_rescaled_deriv_e~ | ~double[walk_num][4][nucl_num][num]~ | Electron-electron rescaled distances derivatives |
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@ -1218,7 +1218,7 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled(qmckl_context context)
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| ~elec_num~ | ~int64_t~ | in | Number of electrons |
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| ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances |
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| ~walk_num~ | ~int64_t~ | in | Number of walkers |
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| ~coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
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| ~coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
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| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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@ -1231,7 +1231,7 @@ integer function qmckl_compute_ee_distance_rescaled_f(context, elec_num, rescale
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integer*8 , intent(in) :: elec_num
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double precision , intent(in) :: rescale_factor_kappa_ee
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integer*8 , intent(in) :: walk_num
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double precision , intent(in) :: coord(elec_num,3,walk_num)
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double precision , intent(in) :: coord(elec_num,walk_num,3)
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double precision , intent(out) :: ee_distance_rescaled(elec_num,elec_num,walk_num)
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integer*8 :: k
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@ -1357,7 +1357,7 @@ assert(fabs(ee_distance_rescaled[elec_num*elec_num+1]-0.9985724058042633) < 1.e-
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#+end_src
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** Electron-electron rescaled distance gradients and laplacian with respect to electron coords
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** Electron-electron rescaled distance gradients and Laplacian with respect to electron coords
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The rescaled distances which is given as $R = (1 - \exp{-\kappa r})/\kappa$
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needs to be perturbed with respect to the electorn coordinates.
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@ -1464,7 +1464,7 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled_deriv_e(qmckl_context context
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| ~elec_num~ | ~int64_t~ | in | Number of electrons |
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| ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances |
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| ~walk_num~ | ~int64_t~ | in | Number of walkers |
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| ~coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
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| ~coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
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| ~ee_distance_deriv_e~ | ~double[walk_num][4][elec_num][elec_num]~ | out | Electron-electron rescaled distance derivatives |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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@ -1477,7 +1477,7 @@ integer function qmckl_compute_ee_distance_rescaled_deriv_e_f(context, elec_num,
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integer*8 , intent(in) :: elec_num
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double precision , intent(in) :: rescale_factor_kappa_ee
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integer*8 , intent(in) :: walk_num
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double precision , intent(in) :: coord(elec_num,3,walk_num)
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double precision , intent(in) :: coord(elec_num,walk_num,3)
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double precision , intent(out) :: ee_distance_rescaled_deriv_e(4,elec_num,elec_num,walk_num)
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integer*8 :: k
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@ -1501,8 +1501,8 @@ integer function qmckl_compute_ee_distance_rescaled_deriv_e_f(context, elec_num,
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do k=1,walk_num
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info = qmckl_distance_rescaled_deriv_e(context, 'T', 'T', elec_num, elec_num, &
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coord(1,1,k), elec_num, &
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coord(1,1,k), elec_num, &
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coord(1,k,1), elec_num*walk_num, &
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coord(1,k,1), elec_num*walk_num, &
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ee_distance_rescaled_deriv_e(1,1,1,k), elec_num, rescale_factor_kappa_ee)
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if (info /= QMCKL_SUCCESS) then
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exit
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@ -1905,7 +1905,7 @@ qmckl_exit_code qmckl_provide_en_distance(qmckl_context context)
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| ~elec_num~ | ~int64_t~ | in | Number of electrons |
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| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
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| ~walk_num~ | ~int64_t~ | in | Number of walkers |
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| ~elec_coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
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| ~elec_coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
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| ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates |
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| ~en_distance~ | ~double[walk_num][nucl_num][elec_num]~ | out | Electron-nucleus distances |
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@ -2183,7 +2183,7 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled(qmckl_context context)
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| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
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| ~rescale_factor_kappa_en~ | ~double~ | in | The factor for rescaled distances |
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| ~walk_num~ | ~int64_t~ | in | Number of walkers |
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| ~elec_coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
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| ~elec_coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
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| ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates |
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| ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | out | Electron-nucleus distances |
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@ -2471,9 +2471,9 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled_deriv_e(qmckl_context context
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| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
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| ~rescale_factor_kappa_en~ | ~double~ | in | The factor for rescaled distances |
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| ~walk_num~ | ~int64_t~ | in | Number of walkers |
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| ~elec_coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
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| ~elec_coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
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| ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates |
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| ~en_distance_rescaled_deriv_e~ | ~double[walk_num][4][nucl_num][elec_num]~ | out | Electron-nucleus distance derivatives |
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| ~en_distance_rescaled_deriv_e~ | ~double[walk_num][nucl_num][elec_num][4]~ | out | Electron-nucleus distance derivatives |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num, nucl_num, &
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@ -154,25 +154,25 @@ int main() {
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computed data:
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| Variable | Type | In/Out | Description |
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|----------------------------+---------------------------------------------------------------------+-------------------------------------------------+---------------------------------|
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| ~dim_cord_vect~ | ~int64_t~ | Number of unique C coefficients | |
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| ~dim_cord_vect_date~ | ~uint64_t~ | Number of unique C coefficients | |
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| ~asymp_jasb~ | ~double[2]~ | Asymptotic component | |
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| ~asymp_jasb_date~ | ~uint64_t~ | Asymptotic component | |
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| ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | vector of non-zero coefficients | |
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| ~cord_vect_full_date~ | ~uint64_t~ | Keep track of changes here | |
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| ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | Transform l,k,p, and m into consecutive indices | |
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| ~lkpm_combined_index_date~ | ~uint64_t~ | Transform l,k,p, and m into consecutive indices | |
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| ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients |
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| ~dtmp_c~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num][0:cord_num-1]~ | vector of non-zero coefficients | |
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| Variable | Type | In/Out |
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|----------------------------+-----------------------------------------------------------------+-------------------------------------------------|
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| ~dim_cord_vect~ | ~int64_t~ | Number of unique C coefficients |
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| ~dim_cord_vect_date~ | ~uint64_t~ | Number of unique C coefficients |
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| ~asymp_jasb~ | ~double[2]~ | Asymptotic component |
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| ~asymp_jasb_date~ | ~uint64_t~ | Asymptotic component |
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| ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | vector of non-zero coefficients |
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| ~cord_vect_full_date~ | ~uint64_t~ | Keep track of changes here |
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| ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | Transform l,k,p, and m into consecutive indices |
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| ~lkpm_combined_index_date~ | ~uint64_t~ | Transform l,k,p, and m into consecutive indices |
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| ~tmp_c~ | ~double[walk_num][cord_num][cord_num+1][nucl_num][elec_num]~ | vector of non-zero coefficients |
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| ~dtmp_c~ | ~double[walk_num][elec_num][4][nucl_num][cord_num+1][cord_num]~ | vector of non-zero coefficients |
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| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord | |
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| ~een_rescaled_n_date~ | ~uint64_t~ | Keep track of the date of creation | |
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| ~een_rescaled_e_deriv_e~ | ~double[walk_num][elec_num][4][elec_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons | |
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| ~een_rescaled_e_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation | |
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| ~een_rescaled_n_deriv_e~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons | |
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| ~een_rescaled_n_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation | |
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| ~een_rescaled_n~ | ~double[walk_num][cord_num+1][nucl_num][elec_num]~ | The electron-electron rescaled distances raised to the powers defined by cord |
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| ~een_rescaled_n_date~ | ~uint64_t~ | Keep track of the date of creation |
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| ~een_rescaled_e_deriv_e~ | ~double[walk_num][cord_num+1][elec_num][4][elec_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons |
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| ~een_rescaled_e_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation |
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| ~een_rescaled_n_deriv_e~ | ~double[walk_num][cord_num+1][nucl_num][4][elec_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons |
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| ~een_rescaled_n_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation |
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#+NAME: jastrow_data
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#+BEGIN_SRC python :results none :exports none
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@ -5731,7 +5731,7 @@ qmckl_exit_code qmckl_compute_dtmp_c (const qmckl_context context,
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#+end_src
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#+begin_src c :tangle (eval h_private_func) :comments org
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qmckl_exit_code qmckl_compute_dtmp_c_hpc (
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qmckl_exit_code qmckl_compute_dtmp_c_hpc (
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const qmckl_context context,
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const int64_t cord_num,
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const int64_t elec_num,
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@ -81,7 +81,7 @@ int main() {
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|----------+----------------+-------------------------------------------|
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| ~num~ | ~int64_t~ | Total number of points |
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| ~date~ | ~uint64_t~ | Last modification date of the coordinates |
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| ~coord~ | ~qmckl_matrix~ | ~num~ \times 3 matrix3 |
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| ~coord~ | ~qmckl_matrix~ | ~num~ \times 3 matrix |
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We consider that the matrix is stored 'transposed' and 'normal'
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corresponds to the 3 \times ~num~ matrix.
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