From 641b8ea311a1a4f9eaf37841f3a19b9120f1f424 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 20 Dec 2024 15:05:48 +0100 Subject: [PATCH] Fixed coord --- org/qmckl_jastrow_champ.org | 58 +++++++++++++++++++++++++++++++++---- 1 file changed, 53 insertions(+), 5 deletions(-) diff --git a/org/qmckl_jastrow_champ.org b/org/qmckl_jastrow_champ.org index de4df6d..626494d 100644 --- a/org/qmckl_jastrow_champ.org +++ b/org/qmckl_jastrow_champ.org @@ -203,6 +203,7 @@ int main() { The following data stored in the context: #+NAME: qmckl_jastrow_args + |---------------------+---------------------------------------+-------------------------------------------------------------------| | Variable | Type | Description | |---------------------+---------------------------------------+-------------------------------------------------------------------| | ~uninitialized~ | ~int32_t~ | Keeps bits set for uninitialized data | @@ -218,9 +219,11 @@ int main() { | ~c_vector~ | ~double[dim_c_vector][type_nucl_num]~ | c polynomial coefficients | | ~c_vector~ | ~double[dim_c_vector][type_nucl_num]~ | c polynomial coefficients | | ~spin_independent~ | ~int32_t~ | If 1, use same parameters for parallel and anti-parallel spins. Otherwise, 0. | + |---------------------+---------------------------------------+-------------------------------------------------------------------| Computed data: + |--------------------------------+-----------------------------------------------------------------+---------------------------------------------------------------------------------------------------------| | Variable | Type | In/Out | |--------------------------------+-----------------------------------------------------------------+---------------------------------------------------------------------------------------------------------| | ~dim_c_vector~ | ~int64_t~ | Number of unique C coefficients | @@ -268,6 +271,7 @@ int main() { | ~gl~ | ~double[walk_num][4][elec_num]~ | Gradient and Laplacian of the Jastrow factor | | ~grad~ | ~double[walk_num][3][elec_num]~ | Gradient of the Jastrow factor | | ~value_date~ | ~uint64_t~ | Keep track of the date | + |--------------------------------+-----------------------------------------------------------------+---------------------------------------------------------------------------------------------------------| #+NAME: jastrow_data #+BEGIN_SRC python :results none :exports none @@ -1975,6 +1979,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_asymp_jasb(qmckl_context context) :END: #+NAME: qmckl_asymp_jasb_args + |---------------------+----------------------+--------+---------------------------------------------------------------| | Variable | Type | In/Out | Description | |---------------------+----------------------+--------+---------------------------------------------------------------| | ~context~ | ~qmckl_context~ | in | Global state | @@ -1983,6 +1988,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_asymp_jasb(qmckl_context context) | ~rescale_factor_ee~ | ~double~ | in | Electron coordinates | | ~spin_independent~ | ~int32_t~ | in | If 1, same parameters for parallel and anti-parallel pairs | | ~asymp_jasb~ | ~double[2]~ | out | Asymptotic value | + |---------------------+----------------------+--------+---------------------------------------------------------------| #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_jastrow_champ_asymp_jasb_doc(context, & @@ -2392,6 +2398,7 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled(qmckl_context context) :END: #+NAME: qmckl_ee_distance_rescaled_args + |---------------------+----------------------------------------+--------+--------------------------------------| | Variable | Type | In/Out | Description | |---------------------+----------------------------------------+--------+--------------------------------------| | ~context~ | ~qmckl_context~ | in | Global state | @@ -2400,6 +2407,7 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled(qmckl_context context) | ~walk_num~ | ~int64_t~ | in | Number of walkers | | ~coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates | | ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances | + |---------------------+----------------------------------------+--------+--------------------------------------| #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_ee_distance_rescaled_doc(context, & @@ -2780,6 +2788,7 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled_gl(qmckl_context context) :END: #+NAME: qmckl_ee_distance_rescaled_gl_args + |---------------------------+-------------------------------------------+--------+-------------------------------------------------| | Variable | Type | In/Out | Description | |---------------------------+-------------------------------------------+--------+-------------------------------------------------| | ~context~ | ~qmckl_context~ | in | Global state | @@ -2788,6 +2797,7 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled_gl(qmckl_context context) | ~walk_num~ | ~int64_t~ | in | Number of walkers | | ~coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates | | ~ee_distance_rescaled_gl~ | ~double[walk_num][elec_num][elec_num][4]~ | out | Electron-electron rescaled distance derivatives | + |---------------------------+-------------------------------------------+--------+-------------------------------------------------| #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_ee_distance_rescaled_gl_doc(context, & @@ -3271,6 +3281,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_ee(qmckl_context context) :END: #+NAME: qmckl_factor_ee_args + |------------------------+----------------------------------------+--------+---------------------------------| | Variable | Type | In/Out | Description | |------------------------+----------------------------------------+--------+---------------------------------| | ~context~ | ~qmckl_context~ | in | Global state | @@ -3282,6 +3293,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_ee(qmckl_context context) | ~ee_distance_rescaled~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances | | ~asymp_jasb~ | ~double[2]~ | in | Asymptotic value of the Jastrow | | ~factor_ee~ | ~double[walk_num]~ | out | $f_{ee}$ | + |------------------------+----------------------------------------+--------+---------------------------------| #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_jastrow_champ_factor_ee_doc(context, & @@ -3802,6 +3814,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_ee_gl(qmckl_context context) :END: #+NAME: qmckl_factor_ee_gl_args + |---------------------------+-------------------------------------------+--------+-----------------------------------------------------------| | Variable | Type | In/Out | Description | |---------------------------+-------------------------------------------+--------+-----------------------------------------------------------| | ~context~ | ~qmckl_context~ | in | Global state | @@ -3814,6 +3827,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_ee_gl(qmckl_context context) | ~ee_distance_rescaled_gl~ | ~double[walk_num][elec_num][elec_num][4]~ | in | Electron-electron distances | | ~spin_independent~ | ~int32_t~ | in | If 1, same parameters for parallel and antiparallel spins | | ~factor_ee_gl~ | ~double[walk_num][4][elec_num]~ | out | Electron-electron distances | + |---------------------------+-------------------------------------------+--------+-----------------------------------------------------------| #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_jastrow_champ_factor_ee_gl_doc( & @@ -4560,6 +4574,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_asymp_jasa(qmckl_context context) :END: #+NAME: qmckl_asymp_jasa_args + |---------------------+-------------------------------------+--------+----------------------------| | Variable | Type | In/Out | Description | |---------------------+-------------------------------------+--------+----------------------------| | ~context~ | ~qmckl_context~ | in | Global state | @@ -4568,6 +4583,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_asymp_jasa(qmckl_context context) | ~a_vector~ | ~double[type_nucl_num][aord_num+1]~ | in | Values of a | | ~rescale_factor_en~ | ~double[type_nucl_num]~ | in | Electron nucleus distances | | ~asymp_jasa~ | ~double[type_nucl_num]~ | out | Asymptotic value | + |---------------------+-------------------------------------+--------+----------------------------| #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_jastrow_champ_asymp_jasa(context, aord_num, type_nucl_num, a_vector, & @@ -4804,6 +4820,7 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled(qmckl_context context) :END: #+NAME: qmckl_en_distance_rescaled_args + |------------------------+----------------------------------------+--------+-----------------------------------| | Variable | Type | In/Out | Description | |------------------------+----------------------------------------+--------+-----------------------------------| | ~context~ | ~qmckl_context~ | in | Global state | @@ -4814,8 +4831,9 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled(qmckl_context context) | ~rescale_factor_en~ | ~double[type_nucl_num]~ | in | The factor for rescaled distances | | ~walk_num~ | ~int64_t~ | in | Number of walkers | | ~elec_coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates | - | ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates | + | ~nucl_coord~ | ~double[3][nucl_num]~ | in | Nuclear coordinates | | ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | out | Electron-nucleus distances | + |------------------------+----------------------------------------+--------+-----------------------------------| #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_en_distance_rescaled_doc(context, & @@ -5223,6 +5241,7 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled_gl(qmckl_context context) :END: #+NAME: qmckl_en_distance_rescaled_gl_args + |---------------------------+-------------------------------------------+--------+---------------------------------------| | Variable | Type | In/Out | Description | |---------------------------+-------------------------------------------+--------+---------------------------------------| | ~context~ | ~qmckl_context~ | in | Global state | @@ -5233,8 +5252,9 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled_gl(qmckl_context context) | ~rescale_factor_en~ | ~double[nucl_num]~ | in | The factors for rescaled distances | | ~walk_num~ | ~int64_t~ | in | Number of walkers | | ~elec_coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates | - | ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates | + | ~nucl_coord~ | ~double[3][nucl_num]~ | in | Nuclear coordinates | | ~en_distance_rescaled_gl~ | ~double[walk_num][nucl_num][elec_num][4]~ | out | Electron-nucleus distance derivatives | + |---------------------------+-------------------------------------------+--------+---------------------------------------| #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_en_distance_rescaled_gl_doc(context, elec_num, nucl_num, & @@ -5736,6 +5756,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_en(qmckl_context context) :END: #+NAME: qmckl_factor_en_args + |------------------------+----------------------------------------+--------+----------------------------| | Variable | Type | In/Out | Description | |------------------------+----------------------------------------+--------+----------------------------| | ~context~ | ~qmckl_context~ | in | Global state | @@ -5749,6 +5770,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_en(qmckl_context context) | ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | in | Electron-nucleus distances | | ~asymp_jasa~ | ~double[type_nucl_num]~ | in | Type of nuclei | | ~factor_en~ | ~double[walk_num]~ | out | Electron-nucleus jastrow | + |------------------------+----------------------------------------+--------+----------------------------| #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_jastrow_champ_factor_en_doc( & @@ -6903,6 +6925,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_e(qmckl_context context) :END: #+NAME: qmckl_factor_een_rescaled_e_args + |---------------------+----------------------------------------------------+--------+------------------------------------------------------| | Variable | Type | In/Out | Description | |---------------------+----------------------------------------------------+--------+------------------------------------------------------| | ~context~ | ~qmckl_context~ | in | Global state | @@ -6912,6 +6935,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_e(qmckl_context context) | ~rescale_factor_ee~ | ~double~ | in | Factor to rescale ee distances | | ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances for each walker | | ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances for each walker | + |---------------------+----------------------------------------------------+--------+------------------------------------------------------| #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_een_rescaled_e_doc( & @@ -8056,6 +8080,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context) :END: #+NAME: qmckl_factor_een_rescaled_n_args + |---------------------+----------------------------------------------------+--------+-------------------------------------| | Variable | Type | In/Out | Description | |---------------------+----------------------------------------------------+--------+-------------------------------------| | ~context~ | ~qmckl_context~ | in | Global state | @@ -8068,6 +8093,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context) | ~rescale_factor_en~ | ~double[nucl_num]~ | in | Factor to rescale ee distances | | ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus distances | | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | out | Electron-nucleus rescaled distances | + |---------------------+----------------------------------------------------+--------+-------------------------------------| #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_een_rescaled_n( & @@ -8440,6 +8466,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_gl(qmckl_context context) :END: #+NAME: qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_args + |---------------------+-------------------------------------------------------+--------+-------------------------------------| | Variable | Type | In/Out | Description | |---------------------+-------------------------------------------------------+--------+-------------------------------------| | ~context~ | ~qmckl_context~ | in | Global state | @@ -8450,11 +8477,12 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_gl(qmckl_context context) | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | Types of atoms | | ~cord_num~ | ~int64_t~ | in | Order of polynomials | | ~rescale_factor_en~ | ~double[nucl_num]~ | in | Factor to rescale ee distances | - | ~coord_ee~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates | + | ~coord_ee~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates | | ~coord_n~ | ~double[3][nucl_num]~ | in | Nuclear coordinates | | ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus distances | | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus distances | | ~een_rescaled_n_gl~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | out | Electron-nucleus rescaled distances | + |---------------------+-------------------------------------------------------+--------+-------------------------------------| #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl( & @@ -8473,7 +8501,7 @@ function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl( & integer (c_int64_t) , intent(in) :: type_nucl_vector(nucl_num) integer (c_int64_t) , intent(in) , value :: cord_num real (c_double ) , intent(in) :: rescale_factor_en(nucl_num) - real (c_double ) , intent(in) :: coord_ee(elec_num,3,walk_num) + real (c_double ) , intent(in) :: coord_ee(elec_num,walk_num,3) real (c_double ) , intent(in) :: coord_n(nucl_num,3) real (c_double ) , intent(in) :: en_distance(nucl_num,elec_num,walk_num) real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num) @@ -8522,7 +8550,7 @@ function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl( & do i = 1, elec_num ria_inv = 1.0d0 / en_distance(a, i, nw) do ii = 1, 3 - elnuc_dist_gl(i, ii, a) = (coord_ee(i, ii, nw) - coord_n(a, ii)) * ria_inv + elnuc_dist_gl(i, ii, a) = (coord_ee(i, nw, ii) - coord_n(a, ii)) * ria_inv end do elnuc_dist_gl(i, 4, a) = 2.0d0 * ria_inv end do @@ -8723,11 +8751,13 @@ return [ ("$N_{ord}$", "Number of parameters"), ("","") ] + \ | 10 | 140 | #+NAME: qmckl_factor_dim_c_vector_args + |----------------+-----------------+--------+------------------------------------| | Variable | Type | In/Out | Description | |----------------+-----------------+--------+------------------------------------| | ~context~ | ~qmckl_context~ | in | Global state | | ~cord_num~ | ~int64_t~ | in | Order of polynomials | | ~dim_c_vector~ | ~int64_t~ | out | Number of parameters per atom type | + |----------------+-----------------+--------+------------------------------------| #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_dim_c_vector_doc( & @@ -9217,6 +9247,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) :END: #+NAME: qmckl_factor_c_vector_full_args + |--------------------+---------------------------------------+--------+------------------------------| | Variable | Type | In/Out | Description | |--------------------+---------------------------------------+--------+------------------------------| | ~context~ | ~qmckl_context~ | in | Global state | @@ -9226,6 +9257,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | dimension of cord full table | | ~c_vector~ | ~double[dim_c_vector][type_nucl_num]~ | in | dimension of cord full table | | ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | out | Full list of coefficients | + |--------------------+---------------------------------------+--------+------------------------------| #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_c_vector_full_doc( & @@ -9353,12 +9385,14 @@ qmckl_exit_code qmckl_compute_c_vector_full ( :END: #+NAME: lkpm_combined_index_args + |-----------------------+----------------------------+--------+-------------------------------| | Variable | Type | In/Out | Description | |-----------------------+----------------------------+--------+-------------------------------| | ~context~ | ~qmckl_context~ | in | Global state | | ~cord_num~ | ~int64_t~ | in | Order of polynomials | | ~dim_c_vector~ | ~int64_t~ | in | dimension of cord full table | | ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | out | Full list of combined indices | + |-----------------------+----------------------------+--------+-------------------------------| #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_lkpm_combined_index_doc( & @@ -9517,6 +9551,7 @@ qmckl_exit_code qmckl_compute_lkpm_combined_index ( :END: #+NAME: qmckl_factor_tmp_c_args + |------------------+------------------------------------------------------------------+--------+-----------------------------------| | Variable | Type | In/Out | Description | |------------------+------------------------------------------------------------------+--------+-----------------------------------| | ~context~ | ~qmckl_context~ | in | Global state | @@ -9527,6 +9562,7 @@ qmckl_exit_code qmckl_compute_lkpm_combined_index ( | ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-electron rescaled factor | | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor | | ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients | + |------------------+------------------------------------------------------------------+--------+-----------------------------------| #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_tmp_c (const qmckl_context context, @@ -10263,6 +10299,7 @@ end function qmckl_compute_jastrow_champ_factor_een_naive :END: #+NAME: qmckl_factor_een_args + |-----------------------+------------------------------------------------------------------+--------+--------------------------------------| | Variable | Type | In/Out | Description | |-----------------------+------------------------------------------------------------------+--------+--------------------------------------| | ~context~ | ~qmckl_context~ | in | Global state | @@ -10276,6 +10313,7 @@ end function qmckl_compute_jastrow_champ_factor_een_naive | ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | in | vector of non-zero coefficients | | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled distances | | ~factor_een~ | ~double[walk_num]~ | out | Electron-nucleus jastrow | + |-----------------------+------------------------------------------------------------------+--------+--------------------------------------| #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_jastrow_champ_factor_een_doc( & @@ -10808,6 +10846,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_een_grad(qmckl_context contex :END: #+NAME: qmckl_factor_een_gl_naive_args + |-----------------------+-------------------------------------------------------+--------+--------------------------------------| | Variable | Type | In/Out | Description | |-----------------------+-------------------------------------------------------+--------+--------------------------------------| | ~context~ | ~qmckl_context~ | in | Global state | @@ -10823,6 +10862,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_een_grad(qmckl_context contex | ~een_rescaled_e_gl~ | ~double[walk_num][0:cord_num][elec_num][4][elec_num]~ | in | Electron-nucleus rescaled | | ~een_rescaled_n_gl~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | in | Electron-nucleus rescaled factor | | ~factor_een_gl~ | ~double[walk_num][4][elec_num]~ | out | Electron-nucleus jastrow | + |-----------------------+-------------------------------------------------------+--------+--------------------------------------| #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_jastrow_champ_factor_een_gl_naive( & @@ -11472,6 +11512,7 @@ assert(qmckl_jastrow_champ_provided(context)); :END: #+NAME: qmckl_factor_een_grad_args + |-----------------------+---------------------------------------------------------------------+--------+------------------------------------------------| | Variable | Type | In/Out | Description | |-----------------------+---------------------------------------------------------------------+--------+------------------------------------------------| | ~context~ | ~qmckl_context~ | in | Global state | @@ -11487,6 +11528,7 @@ assert(qmckl_jastrow_champ_provided(context)); | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor | | ~een_rescaled_n_gl~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor | | ~factor_een_grad~ | ~double[walk_num][3][elec_num]~ | out | Derivative of Electron-nucleus jastrow | + |-----------------------+---------------------------------------------------------------------+--------+------------------------------------------------| #+begin_src f90 :comments org :tangle (eval f) :noweb yes @@ -11976,6 +12018,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_value(qmckl_context context) :END: #+NAME: qmckl_jastrow_champ_value_args + |------------+--------------------+--------+----------------------| | Variable | Type | In/Out | Description | |------------+--------------------+--------+----------------------| | ~context~ | ~qmckl_context~ | in | Global state | @@ -11984,6 +12027,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_value(qmckl_context context) | ~f_en~ | ~double[walk_num]~ | in | eN component | | ~f_een~ | ~double[walk_num]~ | in | eeN component | | ~value~ | ~double[walk_num]~ | out | Total Jastrow factor | + |------------+--------------------+--------+----------------------| #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_jastrow_champ_value_doc(context, & @@ -12466,6 +12510,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_grad(qmckl_context context) :END: #+NAME: qmckl_jastrow_champ_gl_args + |------------+---------------------------------+--------+----------------------| | Variable | Type | In/Out | Description | |------------+---------------------------------+--------+----------------------| | ~context~ | ~qmckl_context~ | in | Global state | @@ -12476,6 +12521,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_grad(qmckl_context context) | ~gl_en~ | ~double[walk_num][4][elec_num]~ | in | eN component | | ~gl_een~ | ~double[walk_num][4][elec_num]~ | in | eeN component | | ~gl~ | ~double[walk_num][4][elec_num]~ | out | Total Jastrow factor | + |------------+---------------------------------+--------+----------------------| #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_jastrow_champ_gl_doc(context, & @@ -12706,6 +12752,7 @@ assert(qmckl_jastrow_champ_provided(context)); :END: #+NAME: qmckl_jastrow_champ_grad_args + |------------+---------------------------------+--------+----------------------| | Variable | Type | In/Out | Description | |------------+---------------------------------+--------+----------------------| | ~context~ | ~qmckl_context~ | in | Global state | @@ -12716,6 +12763,7 @@ assert(qmckl_jastrow_champ_provided(context)); | ~gl_en~ | ~double[walk_num][4][elec_num]~ | in | eN component | | ~grad_een~ | ~double[walk_num][3][elec_num]~ | in | eeN component | | ~grad~ | ~double[walk_num][3][elec_num]~ | out | Total Jastrow factor | + |------------+---------------------------------+--------+----------------------| #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_jastrow_champ_grad_doc(context, &