TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-22 04:14:49 +01:00
Code Issues Projects Releases Wiki Activity

Fixed coord

Browse Source
This commit is contained in:
Anthony Scemama 2024-12-20 15:05:48 +01:00
parent 8a8072878a
commit 641b8ea311
1 changed files with 53 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

58
org/qmckl_jastrow_champ.org
View File

@ -203,6 +203,7 @@ int main() {
The following data stored in the context: The following data stored in the context:
#+NAME: qmckl_jastrow_args #+NAME: qmckl_jastrow_args
|---------------------+---------------------------------------+-------------------------------------------------------------------|
| Variable | Type | Description | | Variable | Type | Description |
|---------------------+---------------------------------------+-------------------------------------------------------------------| |---------------------+---------------------------------------+-------------------------------------------------------------------|
| ~uninitialized~ | ~int32_t~ | Keeps bits set for uninitialized data | | ~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 |
| ~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. | | ~spin_independent~ | ~int32_t~ | If 1, use same parameters for parallel and anti-parallel spins. Otherwise, 0. |
|---------------------+---------------------------------------+-------------------------------------------------------------------|
Computed data: Computed data:
|--------------------------------+-----------------------------------------------------------------+---------------------------------------------------------------------------------------------------------|
| Variable | Type | In/Out | | Variable | Type | In/Out |
|--------------------------------+-----------------------------------------------------------------+---------------------------------------------------------------------------------------------------------| |--------------------------------+-----------------------------------------------------------------+---------------------------------------------------------------------------------------------------------|
| ~dim_c_vector~ | ~int64_t~ | Number of unique C coefficients | | ~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 | | ~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 | | ~grad~ | ~double[walk_num][3][elec_num]~ | Gradient of the Jastrow factor |
| ~value_date~ | ~uint64_t~ | Keep track of the date | | ~value_date~ | ~uint64_t~ | Keep track of the date |
|--------------------------------+-----------------------------------------------------------------+---------------------------------------------------------------------------------------------------------|
#+NAME: jastrow_data #+NAME: jastrow_data
#+BEGIN_SRC python :results none :exports none #+BEGIN_SRC python :results none :exports none
@ -1975,6 +1979,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_asymp_jasb(qmckl_context context)
:END: :END:
#+NAME: qmckl_asymp_jasb_args #+NAME: qmckl_asymp_jasb_args
|---------------------+----------------------+--------+---------------------------------------------------------------|
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|---------------------+----------------------+--------+---------------------------------------------------------------| |---------------------+----------------------+--------+---------------------------------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~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 | | ~rescale_factor_ee~ | ~double~ | in | Electron coordinates |
| ~spin_independent~ | ~int32_t~ | in | If 1, same parameters for parallel and anti-parallel pairs | | ~spin_independent~ | ~int32_t~ | in | If 1, same parameters for parallel and anti-parallel pairs |
| ~asymp_jasb~ | ~double[2]~ | out | Asymptotic value | | ~asymp_jasb~ | ~double[2]~ | out | Asymptotic value |
|---------------------+----------------------+--------+---------------------------------------------------------------|
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
function qmckl_compute_jastrow_champ_asymp_jasb_doc(context, & 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: :END:
#+NAME: qmckl_ee_distance_rescaled_args #+NAME: qmckl_ee_distance_rescaled_args
|---------------------+----------------------------------------+--------+--------------------------------------|
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|---------------------+----------------------------------------+--------+--------------------------------------| |---------------------+----------------------------------------+--------+--------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~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 | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates | | ~coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances | | ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances |
|---------------------+----------------------------------------+--------+--------------------------------------|
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
function qmckl_compute_ee_distance_rescaled_doc(context, & 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: :END:
#+NAME: qmckl_ee_distance_rescaled_gl_args #+NAME: qmckl_ee_distance_rescaled_gl_args
|---------------------------+-------------------------------------------+--------+-------------------------------------------------|
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|---------------------------+-------------------------------------------+--------+-------------------------------------------------| |---------------------------+-------------------------------------------+--------+-------------------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~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 | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates | | ~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 | | ~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 #+begin_src f90 :comments org :tangle (eval f) :noweb yes
function qmckl_compute_ee_distance_rescaled_gl_doc(context, & 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: :END:
#+NAME: qmckl_factor_ee_args #+NAME: qmckl_factor_ee_args
|------------------------+----------------------------------------+--------+---------------------------------|
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|------------------------+----------------------------------------+--------+---------------------------------| |------------------------+----------------------------------------+--------+---------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~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 | | ~ee_distance_rescaled~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances |
| ~asymp_jasb~ | ~double[2]~ | in | Asymptotic value of the Jastrow | | ~asymp_jasb~ | ~double[2]~ | in | Asymptotic value of the Jastrow |
| ~factor_ee~ | ~double[walk_num]~ | out | $f_{ee}$ | | ~factor_ee~ | ~double[walk_num]~ | out | $f_{ee}$ |
|------------------------+----------------------------------------+--------+---------------------------------|
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
function qmckl_compute_jastrow_champ_factor_ee_doc(context, & 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: :END:
#+NAME: qmckl_factor_ee_gl_args #+NAME: qmckl_factor_ee_gl_args
|---------------------------+-------------------------------------------+--------+-----------------------------------------------------------|
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|---------------------------+-------------------------------------------+--------+-----------------------------------------------------------| |---------------------------+-------------------------------------------+--------+-----------------------------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~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 | | ~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 | | ~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 | | ~factor_ee_gl~ | ~double[walk_num][4][elec_num]~ | out | Electron-electron distances |
|---------------------------+-------------------------------------------+--------+-----------------------------------------------------------|
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
function qmckl_compute_jastrow_champ_factor_ee_gl_doc( & 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: :END:
#+NAME: qmckl_asymp_jasa_args #+NAME: qmckl_asymp_jasa_args
|---------------------+-------------------------------------+--------+----------------------------|
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|---------------------+-------------------------------------+--------+----------------------------| |---------------------+-------------------------------------+--------+----------------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~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 | | ~a_vector~ | ~double[type_nucl_num][aord_num+1]~ | in | Values of a |
| ~rescale_factor_en~ | ~double[type_nucl_num]~ | in | Electron nucleus distances | | ~rescale_factor_en~ | ~double[type_nucl_num]~ | in | Electron nucleus distances |
| ~asymp_jasa~ | ~double[type_nucl_num]~ | out | Asymptotic value | | ~asymp_jasa~ | ~double[type_nucl_num]~ | out | Asymptotic value |
|---------------------+-------------------------------------+--------+----------------------------|
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+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, & 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: :END:
#+NAME: qmckl_en_distance_rescaled_args #+NAME: qmckl_en_distance_rescaled_args
|------------------------+----------------------------------------+--------+-----------------------------------|
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|------------------------+----------------------------------------+--------+-----------------------------------| |------------------------+----------------------------------------+--------+-----------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~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 | | ~rescale_factor_en~ | ~double[type_nucl_num]~ | in | The factor for rescaled distances |
| ~walk_num~ | ~int64_t~ | in | Number of walkers | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates | | ~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 | | ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | out | Electron-nucleus distances |
|------------------------+----------------------------------------+--------+-----------------------------------|
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
function qmckl_compute_en_distance_rescaled_doc(context, & 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: :END:
#+NAME: qmckl_en_distance_rescaled_gl_args #+NAME: qmckl_en_distance_rescaled_gl_args
|---------------------------+-------------------------------------------+--------+---------------------------------------|
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|---------------------------+-------------------------------------------+--------+---------------------------------------| |---------------------------+-------------------------------------------+--------+---------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~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 | | ~rescale_factor_en~ | ~double[nucl_num]~ | in | The factors for rescaled distances |
| ~walk_num~ | ~int64_t~ | in | Number of walkers | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~elec_coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates | | ~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 | | ~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 #+begin_src f90 :comments org :tangle (eval f) :noweb yes
function qmckl_compute_en_distance_rescaled_gl_doc(context, elec_num, nucl_num, & 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: :END:
#+NAME: qmckl_factor_en_args #+NAME: qmckl_factor_en_args
|------------------------+----------------------------------------+--------+----------------------------|
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|------------------------+----------------------------------------+--------+----------------------------| |------------------------+----------------------------------------+--------+----------------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~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 | | ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | in | Electron-nucleus distances |
| ~asymp_jasa~ | ~double[type_nucl_num]~ | in | Type of nuclei | | ~asymp_jasa~ | ~double[type_nucl_num]~ | in | Type of nuclei |
| ~factor_en~ | ~double[walk_num]~ | out | Electron-nucleus jastrow | | ~factor_en~ | ~double[walk_num]~ | out | Electron-nucleus jastrow |
|------------------------+----------------------------------------+--------+----------------------------|
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
function qmckl_compute_jastrow_champ_factor_en_doc( & function qmckl_compute_jastrow_champ_factor_en_doc( &
@ -6903,6 +6925,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_e(qmckl_context context)
:END: :END:
#+NAME: qmckl_factor_een_rescaled_e_args #+NAME: qmckl_factor_een_rescaled_e_args
|---------------------+----------------------------------------------------+--------+------------------------------------------------------|
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|---------------------+----------------------------------------------------+--------+------------------------------------------------------| |---------------------+----------------------------------------------------+--------+------------------------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~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 | | ~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 | | ~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 | | ~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 #+begin_src f90 :comments org :tangle (eval f) :noweb yes
function qmckl_compute_een_rescaled_e_doc( & function qmckl_compute_een_rescaled_e_doc( &
@ -8056,6 +8080,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context)
:END: :END:
#+NAME: qmckl_factor_een_rescaled_n_args #+NAME: qmckl_factor_een_rescaled_n_args
|---------------------+----------------------------------------------------+--------+-------------------------------------|
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|---------------------+----------------------------------------------------+--------+-------------------------------------| |---------------------+----------------------------------------------------+--------+-------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~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 | | ~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 | | ~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 | | ~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 #+begin_src f90 :comments org :tangle (eval f) :noweb yes
function qmckl_compute_een_rescaled_n( & function qmckl_compute_een_rescaled_n( &
@ -8440,6 +8466,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_gl(qmckl_context context)
:END: :END:
#+NAME: qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_args #+NAME: qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_args
|---------------------+-------------------------------------------------------+--------+-------------------------------------|
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|---------------------+-------------------------------------------------------+--------+-------------------------------------| |---------------------+-------------------------------------------------------+--------+-------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~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 | | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | Types of atoms |
| ~cord_num~ | ~int64_t~ | in | Order of polynomials | | ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~rescale_factor_en~ | ~double[nucl_num]~ | in | Factor to rescale ee distances | | ~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 | | ~coord_n~ | ~double[3][nucl_num]~ | in | Nuclear coordinates |
| ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus 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]~ | 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 | | ~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 #+begin_src f90 :comments org :tangle (eval f) :noweb yes
function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl( & 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) :: type_nucl_vector(nucl_num)
integer (c_int64_t) , intent(in) , value :: cord_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) :: 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) :: coord_n(nucl_num,3)
real (c_double ) , intent(in) :: en_distance(nucl_num,elec_num,walk_num) 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) 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 do i = 1, elec_num
ria_inv = 1.0d0 / en_distance(a, i, nw) ria_inv = 1.0d0 / en_distance(a, i, nw)
do ii = 1, 3 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 end do
elnuc_dist_gl(i, 4, a) = 2.0d0 * ria_inv elnuc_dist_gl(i, 4, a) = 2.0d0 * ria_inv
end do end do
@ -8723,11 +8751,13 @@ return [ ("$N_{ord}$", "Number of parameters"), ("","") ] + \
| 10 | 140 | | 10 | 140 |
#+NAME: qmckl_factor_dim_c_vector_args #+NAME: qmckl_factor_dim_c_vector_args
|----------------+-----------------+--------+------------------------------------|
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|----------------+-----------------+--------+------------------------------------| |----------------+-----------------+--------+------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~context~ | ~qmckl_context~ | in | Global state |
| ~cord_num~ | ~int64_t~ | in | Order of polynomials | | ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~dim_c_vector~ | ~int64_t~ | out | Number of parameters per atom type | | ~dim_c_vector~ | ~int64_t~ | out | Number of parameters per atom type |
|----------------+-----------------+--------+------------------------------------|
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
function qmckl_compute_dim_c_vector_doc( & function qmckl_compute_dim_c_vector_doc( &
@ -9217,6 +9247,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context)
:END: :END:
#+NAME: qmckl_factor_c_vector_full_args #+NAME: qmckl_factor_c_vector_full_args
|--------------------+---------------------------------------+--------+------------------------------|
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|--------------------+---------------------------------------+--------+------------------------------| |--------------------+---------------------------------------+--------+------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~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 | | ~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~ | ~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 | | ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | out | Full list of coefficients |
|--------------------+---------------------------------------+--------+------------------------------|
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
function qmckl_compute_c_vector_full_doc( & function qmckl_compute_c_vector_full_doc( &
@ -9353,12 +9385,14 @@ qmckl_exit_code qmckl_compute_c_vector_full (
:END: :END:
#+NAME: lkpm_combined_index_args #+NAME: lkpm_combined_index_args
|-----------------------+----------------------------+--------+-------------------------------|
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|-----------------------+----------------------------+--------+-------------------------------| |-----------------------+----------------------------+--------+-------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~context~ | ~qmckl_context~ | in | Global state |
| ~cord_num~ | ~int64_t~ | in | Order of polynomials | | ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~dim_c_vector~ | ~int64_t~ | in | dimension of cord full table | | ~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 | | ~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 #+begin_src f90 :comments org :tangle (eval f) :noweb yes
function qmckl_compute_lkpm_combined_index_doc( & function qmckl_compute_lkpm_combined_index_doc( &
@ -9517,6 +9551,7 @@ qmckl_exit_code qmckl_compute_lkpm_combined_index (
:END: :END:
#+NAME: qmckl_factor_tmp_c_args #+NAME: qmckl_factor_tmp_c_args
|------------------+------------------------------------------------------------------+--------+-----------------------------------|
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|------------------+------------------------------------------------------------------+--------+-----------------------------------| |------------------+------------------------------------------------------------------+--------+-----------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~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_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 | | ~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 | | ~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 #+begin_src c :comments org :tangle (eval c) :noweb yes
qmckl_exit_code qmckl_compute_tmp_c (const qmckl_context context, 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: :END:
#+NAME: qmckl_factor_een_args #+NAME: qmckl_factor_een_args
|-----------------------+------------------------------------------------------------------+--------+--------------------------------------|
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|-----------------------+------------------------------------------------------------------+--------+--------------------------------------| |-----------------------+------------------------------------------------------------------+--------+--------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~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 | | ~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 | | ~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 | | ~factor_een~ | ~double[walk_num]~ | out | Electron-nucleus jastrow |
|-----------------------+------------------------------------------------------------------+--------+--------------------------------------|
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
function qmckl_compute_jastrow_champ_factor_een_doc( & 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: :END:
#+NAME: qmckl_factor_een_gl_naive_args #+NAME: qmckl_factor_een_gl_naive_args
|-----------------------+-------------------------------------------------------+--------+--------------------------------------|
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|-----------------------+-------------------------------------------------------+--------+--------------------------------------| |-----------------------+-------------------------------------------------------+--------+--------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~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_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 | | ~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 | | ~factor_een_gl~ | ~double[walk_num][4][elec_num]~ | out | Electron-nucleus jastrow |
|-----------------------+-------------------------------------------------------+--------+--------------------------------------|
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
function qmckl_compute_jastrow_champ_factor_een_gl_naive( & function qmckl_compute_jastrow_champ_factor_een_gl_naive( &
@ -11472,6 +11512,7 @@ assert(qmckl_jastrow_champ_provided(context));
:END: :END:
#+NAME: qmckl_factor_een_grad_args #+NAME: qmckl_factor_een_grad_args
|-----------------------+---------------------------------------------------------------------+--------+------------------------------------------------|
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|-----------------------+---------------------------------------------------------------------+--------+------------------------------------------------| |-----------------------+---------------------------------------------------------------------+--------+------------------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~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~ | ~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 | | ~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 | | ~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 #+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: :END:
#+NAME: qmckl_jastrow_champ_value_args #+NAME: qmckl_jastrow_champ_value_args
|------------+--------------------+--------+----------------------|
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|------------+--------------------+--------+----------------------| |------------+--------------------+--------+----------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~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_en~ | ~double[walk_num]~ | in | eN component |
| ~f_een~ | ~double[walk_num]~ | in | eeN component | | ~f_een~ | ~double[walk_num]~ | in | eeN component |
| ~value~ | ~double[walk_num]~ | out | Total Jastrow factor | | ~value~ | ~double[walk_num]~ | out | Total Jastrow factor |
|------------+--------------------+--------+----------------------|
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
function qmckl_compute_jastrow_champ_value_doc(context, & function qmckl_compute_jastrow_champ_value_doc(context, &
@ -12466,6 +12510,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_grad(qmckl_context context)
:END: :END:
#+NAME: qmckl_jastrow_champ_gl_args #+NAME: qmckl_jastrow_champ_gl_args
|------------+---------------------------------+--------+----------------------|
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|------------+---------------------------------+--------+----------------------| |------------+---------------------------------+--------+----------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~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_en~ | ~double[walk_num][4][elec_num]~ | in | eN component |
| ~gl_een~ | ~double[walk_num][4][elec_num]~ | in | eeN component | | ~gl_een~ | ~double[walk_num][4][elec_num]~ | in | eeN component |
| ~gl~ | ~double[walk_num][4][elec_num]~ | out | Total Jastrow factor | | ~gl~ | ~double[walk_num][4][elec_num]~ | out | Total Jastrow factor |
|------------+---------------------------------+--------+----------------------|
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
function qmckl_compute_jastrow_champ_gl_doc(context, & function qmckl_compute_jastrow_champ_gl_doc(context, &
@ -12706,6 +12752,7 @@ assert(qmckl_jastrow_champ_provided(context));
:END: :END:
#+NAME: qmckl_jastrow_champ_grad_args #+NAME: qmckl_jastrow_champ_grad_args
|------------+---------------------------------+--------+----------------------|
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|------------+---------------------------------+--------+----------------------| |------------+---------------------------------+--------+----------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~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 | | ~gl_en~ | ~double[walk_num][4][elec_num]~ | in | eN component |
| ~grad_een~ | ~double[walk_num][3][elec_num]~ | in | eeN component | | ~grad_een~ | ~double[walk_num][3][elec_num]~ | in | eeN component |
| ~grad~ | ~double[walk_num][3][elec_num]~ | out | Total Jastrow factor | | ~grad~ | ~double[walk_num][3][elec_num]~ | out | Total Jastrow factor |
|------------+---------------------------------+--------+----------------------|
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
function qmckl_compute_jastrow_champ_grad_doc(context, & function qmckl_compute_jastrow_champ_grad_doc(context, &