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Fixed coord
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@ -203,6 +203,7 @@ int main() {
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The following data stored in the context:
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#+NAME: qmckl_jastrow_args
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|---------------------+---------------------------------------+-------------------------------------------------------------------|
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| Variable | Type | Description |
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|---------------------+---------------------------------------+-------------------------------------------------------------------|
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| ~uninitialized~ | ~int32_t~ | Keeps bits set for uninitialized data |
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@ -218,9 +219,11 @@ int main() {
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| ~c_vector~ | ~double[dim_c_vector][type_nucl_num]~ | c polynomial coefficients |
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| ~c_vector~ | ~double[dim_c_vector][type_nucl_num]~ | c polynomial coefficients |
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| ~spin_independent~ | ~int32_t~ | If 1, use same parameters for parallel and anti-parallel spins. Otherwise, 0. |
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|---------------------+---------------------------------------+-------------------------------------------------------------------|
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Computed data:
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|--------------------------------+-----------------------------------------------------------------+---------------------------------------------------------------------------------------------------------|
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| Variable | Type | In/Out |
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|--------------------------------+-----------------------------------------------------------------+---------------------------------------------------------------------------------------------------------|
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| ~dim_c_vector~ | ~int64_t~ | Number of unique C coefficients |
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@ -268,6 +271,7 @@ int main() {
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| ~gl~ | ~double[walk_num][4][elec_num]~ | Gradient and Laplacian of the Jastrow factor |
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| ~grad~ | ~double[walk_num][3][elec_num]~ | Gradient of the Jastrow factor |
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| ~value_date~ | ~uint64_t~ | Keep track of the date |
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|--------------------------------+-----------------------------------------------------------------+---------------------------------------------------------------------------------------------------------|
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#+NAME: jastrow_data
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#+BEGIN_SRC python :results none :exports none
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@ -1975,6 +1979,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_asymp_jasb(qmckl_context context)
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:END:
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#+NAME: qmckl_asymp_jasb_args
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|---------------------+----------------------+--------+---------------------------------------------------------------|
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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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@ -1983,6 +1988,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_asymp_jasb(qmckl_context context)
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| ~rescale_factor_ee~ | ~double~ | in | Electron coordinates |
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| ~spin_independent~ | ~int32_t~ | in | If 1, same parameters for parallel and anti-parallel pairs |
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| ~asymp_jasb~ | ~double[2]~ | out | Asymptotic value |
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|---------------------+----------------------+--------+---------------------------------------------------------------|
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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function qmckl_compute_jastrow_champ_asymp_jasb_doc(context, &
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@ -2392,6 +2398,7 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled(qmckl_context context)
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:END:
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#+NAME: qmckl_ee_distance_rescaled_args
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|---------------------+----------------------------------------+--------+--------------------------------------|
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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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@ -2400,6 +2407,7 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled(qmckl_context context)
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| ~walk_num~ | ~int64_t~ | in | Number of walkers |
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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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|---------------------+----------------------------------------+--------+--------------------------------------|
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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function qmckl_compute_ee_distance_rescaled_doc(context, &
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@ -2780,6 +2788,7 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled_gl(qmckl_context context)
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:END:
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#+NAME: qmckl_ee_distance_rescaled_gl_args
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|---------------------------+-------------------------------------------+--------+-------------------------------------------------|
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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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@ -2788,6 +2797,7 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled_gl(qmckl_context context)
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| ~walk_num~ | ~int64_t~ | in | Number of walkers |
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| ~coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
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| ~ee_distance_rescaled_gl~ | ~double[walk_num][elec_num][elec_num][4]~ | out | Electron-electron rescaled distance derivatives |
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|---------------------------+-------------------------------------------+--------+-------------------------------------------------|
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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function qmckl_compute_ee_distance_rescaled_gl_doc(context, &
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@ -3271,6 +3281,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_ee(qmckl_context context)
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:END:
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#+NAME: qmckl_factor_ee_args
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|------------------------+----------------------------------------+--------+---------------------------------|
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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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@ -3282,6 +3293,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_ee(qmckl_context context)
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| ~ee_distance_rescaled~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances |
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| ~asymp_jasb~ | ~double[2]~ | in | Asymptotic value of the Jastrow |
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| ~factor_ee~ | ~double[walk_num]~ | out | $f_{ee}$ |
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|------------------------+----------------------------------------+--------+---------------------------------|
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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function qmckl_compute_jastrow_champ_factor_ee_doc(context, &
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@ -3802,6 +3814,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_ee_gl(qmckl_context context)
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:END:
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#+NAME: qmckl_factor_ee_gl_args
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|---------------------------+-------------------------------------------+--------+-----------------------------------------------------------|
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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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@ -3814,6 +3827,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_ee_gl(qmckl_context context)
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| ~ee_distance_rescaled_gl~ | ~double[walk_num][elec_num][elec_num][4]~ | in | Electron-electron distances |
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| ~spin_independent~ | ~int32_t~ | in | If 1, same parameters for parallel and antiparallel spins |
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| ~factor_ee_gl~ | ~double[walk_num][4][elec_num]~ | out | Electron-electron distances |
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|---------------------------+-------------------------------------------+--------+-----------------------------------------------------------|
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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function qmckl_compute_jastrow_champ_factor_ee_gl_doc( &
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@ -4560,6 +4574,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_asymp_jasa(qmckl_context context)
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:END:
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#+NAME: qmckl_asymp_jasa_args
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|---------------------+-------------------------------------+--------+----------------------------|
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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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@ -4568,6 +4583,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_asymp_jasa(qmckl_context context)
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| ~a_vector~ | ~double[type_nucl_num][aord_num+1]~ | in | Values of a |
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| ~rescale_factor_en~ | ~double[type_nucl_num]~ | in | Electron nucleus distances |
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| ~asymp_jasa~ | ~double[type_nucl_num]~ | out | Asymptotic value |
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|---------------------+-------------------------------------+--------+----------------------------|
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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function qmckl_compute_jastrow_champ_asymp_jasa(context, aord_num, type_nucl_num, a_vector, &
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@ -4804,6 +4820,7 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled(qmckl_context context)
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:END:
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#+NAME: qmckl_en_distance_rescaled_args
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|------------------------+----------------------------------------+--------+-----------------------------------|
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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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@ -4814,8 +4831,9 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled(qmckl_context context)
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| ~rescale_factor_en~ | ~double[type_nucl_num]~ | 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[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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| ~nucl_coord~ | ~double[3][nucl_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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|------------------------+----------------------------------------+--------+-----------------------------------|
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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function qmckl_compute_en_distance_rescaled_doc(context, &
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@ -5223,6 +5241,7 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled_gl(qmckl_context context)
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:END:
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#+NAME: qmckl_en_distance_rescaled_gl_args
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|---------------------------+-------------------------------------------+--------+---------------------------------------|
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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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@ -5233,8 +5252,9 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled_gl(qmckl_context context)
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| ~rescale_factor_en~ | ~double[nucl_num]~ | in | The factors for rescaled distances |
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| ~walk_num~ | ~int64_t~ | in | Number of walkers |
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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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| ~nucl_coord~ | ~double[3][nucl_num]~ | in | Nuclear coordinates |
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| ~en_distance_rescaled_gl~ | ~double[walk_num][nucl_num][elec_num][4]~ | out | Electron-nucleus distance derivatives |
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|---------------------------+-------------------------------------------+--------+---------------------------------------|
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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function qmckl_compute_en_distance_rescaled_gl_doc(context, elec_num, nucl_num, &
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@ -5736,6 +5756,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_en(qmckl_context context)
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:END:
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#+NAME: qmckl_factor_en_args
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|------------------------+----------------------------------------+--------+----------------------------|
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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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@ -5749,6 +5770,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_en(qmckl_context context)
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| ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | in | Electron-nucleus distances |
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| ~asymp_jasa~ | ~double[type_nucl_num]~ | in | Type of nuclei |
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| ~factor_en~ | ~double[walk_num]~ | out | Electron-nucleus jastrow |
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|------------------------+----------------------------------------+--------+----------------------------|
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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function qmckl_compute_jastrow_champ_factor_en_doc( &
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@ -6903,6 +6925,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_e(qmckl_context context)
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:END:
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#+NAME: qmckl_factor_een_rescaled_e_args
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|---------------------+----------------------------------------------------+--------+------------------------------------------------------|
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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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@ -6912,6 +6935,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_e(qmckl_context context)
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| ~rescale_factor_ee~ | ~double~ | in | Factor to rescale ee distances |
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| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances for each walker |
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| ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances for each walker |
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|---------------------+----------------------------------------------------+--------+------------------------------------------------------|
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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function qmckl_compute_een_rescaled_e_doc( &
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@ -8056,6 +8080,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context)
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:END:
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#+NAME: qmckl_factor_een_rescaled_n_args
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|---------------------+----------------------------------------------------+--------+-------------------------------------|
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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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@ -8068,6 +8093,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context)
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| ~rescale_factor_en~ | ~double[nucl_num]~ | in | Factor to rescale ee distances |
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| ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus distances |
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| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | out | Electron-nucleus rescaled distances |
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|---------------------+----------------------------------------------------+--------+-------------------------------------|
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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function qmckl_compute_een_rescaled_n( &
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@ -8440,6 +8466,7 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_gl(qmckl_context context)
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:END:
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#+NAME: qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_args
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|---------------------+-------------------------------------------------------+--------+-------------------------------------|
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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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@ -8450,11 +8477,12 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_gl(qmckl_context context)
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| ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | Types of atoms |
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| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
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| ~rescale_factor_en~ | ~double[nucl_num]~ | in | Factor to rescale ee distances |
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| ~coord_ee~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
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| ~coord_ee~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
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| ~coord_n~ | ~double[3][nucl_num]~ | in | Nuclear coordinates |
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| ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus distances |
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| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus distances |
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| ~een_rescaled_n_gl~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | out | Electron-nucleus rescaled distances |
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|---------------------+-------------------------------------------------------+--------+-------------------------------------|
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl( &
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@ -8473,7 +8501,7 @@ function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl( &
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integer (c_int64_t) , intent(in) :: type_nucl_vector(nucl_num)
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integer (c_int64_t) , intent(in) , value :: cord_num
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real (c_double ) , intent(in) :: rescale_factor_en(nucl_num)
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real (c_double ) , intent(in) :: coord_ee(elec_num,3,walk_num)
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real (c_double ) , intent(in) :: coord_ee(elec_num,walk_num,3)
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real (c_double ) , intent(in) :: coord_n(nucl_num,3)
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real (c_double ) , intent(in) :: en_distance(nucl_num,elec_num,walk_num)
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real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
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@ -8522,7 +8550,7 @@ function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl( &
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do i = 1, elec_num
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ria_inv = 1.0d0 / en_distance(a, i, nw)
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do ii = 1, 3
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elnuc_dist_gl(i, ii, a) = (coord_ee(i, ii, nw) - coord_n(a, ii)) * ria_inv
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elnuc_dist_gl(i, ii, a) = (coord_ee(i, nw, ii) - coord_n(a, ii)) * ria_inv
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end do
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elnuc_dist_gl(i, 4, a) = 2.0d0 * ria_inv
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end do
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@ -8723,11 +8751,13 @@ return [ ("$N_{ord}$", "Number of parameters"), ("","") ] + \
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| 10 | 140 |
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#+NAME: qmckl_factor_dim_c_vector_args
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|----------------+-----------------+--------+------------------------------------|
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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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| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
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| ~dim_c_vector~ | ~int64_t~ | out | Number of parameters per atom type |
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|----------------+-----------------+--------+------------------------------------|
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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function qmckl_compute_dim_c_vector_doc( &
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@ -9217,6 +9247,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context)
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:END:
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#+NAME: qmckl_factor_c_vector_full_args
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|--------------------+---------------------------------------+--------+------------------------------|
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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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@ -9226,6 +9257,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context)
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| ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | dimension of cord full table |
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| ~c_vector~ | ~double[dim_c_vector][type_nucl_num]~ | in | dimension of cord full table |
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| ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | out | Full list of coefficients |
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|--------------------+---------------------------------------+--------+------------------------------|
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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function qmckl_compute_c_vector_full_doc( &
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@ -9353,12 +9385,14 @@ qmckl_exit_code qmckl_compute_c_vector_full (
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:END:
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#+NAME: lkpm_combined_index_args
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|-----------------------+----------------------------+--------+-------------------------------|
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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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| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
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| ~dim_c_vector~ | ~int64_t~ | in | dimension of cord full table |
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| ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | out | Full list of combined indices |
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|-----------------------+----------------------------+--------+-------------------------------|
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#+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, &
|
||||
|
||||
Loading…
Reference in New Issue
Block a user