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Total value of the Jastrow
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@ -156,10 +156,8 @@ int main() {
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| ~factor_en_deriv_e_date~ | ~uint64_t~ | out | Keep track of the date for the en derivative |
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| ~factor_een_deriv_e~ | ~double[4][nelec][walker.num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
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| ~factor_een_deriv_e_date~ | ~uint64_t~ | out | Keep track of the date for the een derivative |
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| ~vgl~ | ~double[walk_num][5]~ | out | Value, gradient and Laplacian of the Jastrow factor |
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| ~vgl_date~ | ~uint64_t~ | out | Keep track of the date |
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computed data:
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Computed data:
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| Variable | Type | In/Out |
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|-------------------------------------+-------------------------------------------------------------------+---------------------------------------------------------------------------------------------------------|
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@ -189,6 +187,10 @@ int main() {
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| ~een_rescaled_e_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation |
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| ~een_rescaled_n_deriv_e~ | ~double[walker.num][cord_num+1][nucl_num][4][elec_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons |
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| ~een_rescaled_n_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation |
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| ~value~ | ~double[walk_num]~ | out | Value of the Jastrow factor |
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| ~value_date~ | ~uint64_t~ | out | Keep track of the date |
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| ~gl~ | ~double[walk_num][4][elec_num]~ | out | Gradient and Laplacian of the Jastrow factor |
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| ~value_date~ | ~uint64_t~ | out | Keep track of the date |
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#+NAME: jastrow_data
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#+BEGIN_SRC python :results none :exports none
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@ -371,7 +373,8 @@ typedef struct qmckl_jastrow_champ_struct{
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double * restrict factor_en_deriv_e;
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double * restrict rescale_factor_en;
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double * restrict tmp_c;
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double * restrict vgl;
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double * restrict value;
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double * restrict gl;
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int64_t aord_num;
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int64_t bord_num;
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int64_t cord_num;
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@ -398,7 +401,8 @@ typedef struct qmckl_jastrow_champ_struct{
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uint64_t factor_en_deriv_e_date;
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uint64_t lkpm_combined_index_date;
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uint64_t tmp_c_date;
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uint64_t vgl_date;
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uint64_t value_date;
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uint64_t gl_date;
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double rescale_factor_ee;
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int32_t uninitialized;
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bool provided;
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@ -2251,7 +2255,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_ee(qmckl_context context)
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#+NAME: qmckl_factor_ee_args
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| Variable | Type | In/Out | Description |
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|------------------------+----------------------------------------+--------+-----------------------------|
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|------------------------+----------------------------------------+--------+---------------------------------|
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| ~context~ | ~qmckl_context~ | in | Global state |
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| ~walk_num~ | ~int64_t~ | in | Number of walkers |
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| ~elec_num~ | ~int64_t~ | in | Number of electrons |
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@ -2259,8 +2263,8 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_ee(qmckl_context context)
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| ~bord_num~ | ~int64_t~ | in | Number of coefficients |
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| ~b_vector~ | ~double[bord_num+1]~ | in | List of coefficients |
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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 | Electron-electron distances |
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| ~factor_ee~ | ~double[walk_num]~ | out | 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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# #+CALL: generate_c_interface(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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@ -2373,7 +2377,6 @@ qmckl_exit_code qmckl_compute_factor_ee_doc (
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double* const factor_ee );
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#+end_src
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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qmckl_exit_code qmckl_compute_factor_ee_hpc (
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const qmckl_context context,
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@ -3029,7 +3032,6 @@ integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e_doc &
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**** Test
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#+begin_src python :results output :exports none :noweb yes
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import numpy as np
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@ -4109,7 +4111,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_en(qmckl_context context)
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**** Compute
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:PROPERTIES:
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:Name: qmckl_compute_factor_en
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:Name: qmckl_compute_factor_en_doc
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:CRetType: qmckl_exit_code
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:FRetType: qmckl_exit_code
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:END:
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@ -4120,9 +4122,9 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_en(qmckl_context context)
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| ~context~ | ~qmckl_context~ | in | Global state |
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| ~walk_num~ | ~int64_t~ | in | Number of walkers |
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| ~elec_num~ | ~int64_t~ | in | Number of electrons |
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| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
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| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
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| ~type_nucl_num~ | ~int64_t~ | in | Number of unique nuclei |
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| ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | IDs of unique nucleii |
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| ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | IDs of unique nuclei |
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| ~aord_num~ | ~int64_t~ | in | Number of coefficients |
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| ~a_vector~ | ~double[aord_num+1][type_nucl_num]~ | in | List of coefficients |
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| ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | in | Electron-nucleus distances |
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@ -4130,7 +4132,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_en(qmckl_context context)
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| ~factor_en~ | ~double[walk_num]~ | out | Electron-nucleus jastrow |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_factor_en_f( &
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integer function qmckl_compute_factor_en_doc_f( &
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context, walk_num, elec_num, nucl_num, type_nucl_num, &
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type_nucl_vector, aord_num, a_vector, &
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en_distance_rescaled, asymp_jasa, factor_en) &
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@ -4194,15 +4196,14 @@ integer function qmckl_compute_factor_en_f( &
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end do
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end do
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end function qmckl_compute_factor_en_f
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end function qmckl_compute_factor_en_doc_f
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_factor_en_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+RESULTS:
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#+begin_src f90 :tangle (eval f) :comments org :exports none
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integer(c_int32_t) function qmckl_compute_factor_en &
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integer(c_int32_t) function qmckl_compute_factor_en_doc &
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(context, &
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walk_num, &
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elec_num, &
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@ -4231,8 +4232,8 @@ end function qmckl_compute_factor_en_f
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real (c_double ) , intent(in) :: asymp_jasa(type_nucl_num)
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real (c_double ) , intent(out) :: factor_en(walk_num)
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integer(c_int32_t), external :: qmckl_compute_factor_en_f
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info = qmckl_compute_factor_en_f &
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integer(c_int32_t), external :: qmckl_compute_factor_en_doc_f
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info = qmckl_compute_factor_en_doc_f &
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(context, &
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walk_num, &
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elec_num, &
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@ -4245,7 +4246,7 @@ end function qmckl_compute_factor_en_f
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asymp_jasa, &
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factor_en)
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end function qmckl_compute_factor_en
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end function qmckl_compute_factor_en_doc
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes
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@ -4340,7 +4341,20 @@ qmckl_exit_code qmckl_compute_factor_en (
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#+RESULTS:
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#+begin_src c :tangle (eval h_func) :comments org
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qmckl_exit_code qmckl_compute_factor_en (
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qmckl_exit_code qmckl_compute_factor_en (
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const qmckl_context context,
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const int64_t walk_num,
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const int64_t elec_num,
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const int64_t nucl_num,
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const int64_t type_nucl_num,
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const int64_t* type_nucl_vector,
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const int64_t aord_num,
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const double* a_vector,
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const double* en_distance_rescaled,
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const double* asymp_jasa,
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double* const factor_en );
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qmckl_exit_code qmckl_compute_factor_en_doc (
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const qmckl_context context,
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const int64_t walk_num,
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const int64_t elec_num,
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@ -4354,6 +4368,31 @@ qmckl_exit_code qmckl_compute_factor_en (
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double* const factor_en );
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#+end_src
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#+begin_src c :tangle (eval c) :comments org
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qmckl_exit_code qmckl_compute_factor_en (
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const qmckl_context context,
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const int64_t walk_num,
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const int64_t elec_num,
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const int64_t nucl_num,
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const int64_t type_nucl_num,
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const int64_t* type_nucl_vector,
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const int64_t aord_num,
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const double* a_vector,
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const double* en_distance_rescaled,
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const double* asymp_jasa,
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double* const factor_en )
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{
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#ifdef HAVE_HPC
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return qmckl_compute_factor_en_doc (context, walk_num, elec_num, nucl_num, type_nucl_num,
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type_nucl_vector, aord_num, a_vector, en_distance_rescaled,
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asymp_jasa, factor_en );
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#else
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return qmckl_compute_factor_en_doc (context, walk_num, elec_num, nucl_num, type_nucl_num,
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type_nucl_vector, aord_num, a_vector, en_distance_rescaled,
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asymp_jasa, factor_en );
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#endif
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}
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#+end_src
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**** Test
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#+begin_src python :results output :exports none :noweb yes
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import numpy as np
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@ -4544,9 +4583,9 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_en_deriv_e(qmckl_context cont
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| ~context~ | ~qmckl_context~ | in | Global state |
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| ~walk_num~ | ~int64_t~ | in | Number of walkers |
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| ~elec_num~ | ~int64_t~ | in | Number of electrons |
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| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
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| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
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| ~type_nucl_num~ | ~int64_t~ | in | Number of unique nuclei |
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| ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | IDs of unique nucleii |
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| ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | IDs of unique nuclei |
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| ~aord_num~ | ~int64_t~ | in | Number of coefficients |
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| ~a_vector~ | ~double[aord_num+1][type_nucl_num]~ | in | List of coefficients |
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| ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | in | Electron-nucleus distances |
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@ -7900,7 +7939,7 @@ qmckl_exit_code qmckl_compute_lkpm_combined_index (
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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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| ~elec_num~ | ~int64_t~ | in | Number of electrons |
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| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
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| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
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| ~walk_num~ | ~int64_t~ | in | Number of walkers |
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| ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-electron rescaled factor |
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| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor |
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@ -8173,7 +8212,7 @@ qmckl_exit_code qmckl_compute_tmp_c_hpc (const qmckl_context context,
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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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| ~elec_num~ | ~int64_t~ | in | Number of electrons |
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| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
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| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
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| ~walk_num~ | ~int64_t~ | in | Number of walkers |
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| ~een_rescaled_e_deriv_e~ | ~double[walk_num][0:cord_num][elec_num][4][elec_num]~ | in | Electron-electron rescaled factor derivatives |
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| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor |
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@ -8653,7 +8692,7 @@ qmckl_exit_code qmckl_provide_factor_een(qmckl_context context)
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| ~context~ | ~qmckl_context~ | in | Global state |
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| ~walk_num~ | ~int64_t~ | in | Number of walkers |
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| ~elec_num~ | ~int64_t~ | in | Number of electrons |
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| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
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| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
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| ~cord_num~ | ~int64_t~ | in | order of polynomials |
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| ~dim_c_vector~ | ~int64_t~ | in | dimension of full coefficient vector |
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| ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | in | full coefficient vector |
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@ -8809,28 +8848,28 @@ end function qmckl_compute_factor_een_naive_f
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**** Compute
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:PROPERTIES:
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:Name: qmckl_compute_factor_een
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:Name: qmckl_compute_factor_een_doc
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:CRetType: qmckl_exit_code
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:FRetType: qmckl_exit_code
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:END:
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#+NAME: qmckl_factor_een_args
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| Variable | Type | In/Out | Description |
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|-----------------------+------------------------------------------------------------------+---------------------------------+--------------------------------------|
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|-----------------------+------------------------------------------------------------------+--------+--------------------------------------|
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| ~context~ | ~qmckl_context~ | in | Global state |
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| ~walk_num~ | ~int64_t~ | in | Number of walkers |
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| ~elec_num~ | ~int64_t~ | in | Number of electrons |
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| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
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| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
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| ~cord_num~ | ~int64_t~ | in | order of polynomials |
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| ~dim_c_vector~ | ~int64_t~ | in | dimension of full coefficient vector |
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| ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | in | full coefficient vector |
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| ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | in | combined indices |
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| ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | vector of non-zero coefficients | |
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| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor |
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| ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | in | vector of non-zero coefficients |
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| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled distances |
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| ~factor_een~ | ~double[walk_num]~ | out | Electron-nucleus jastrow |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_factor_een_f( &
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integer function qmckl_compute_factor_een_doc_f( &
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context, walk_num, elec_num, nucl_num, cord_num, &
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dim_c_vector, c_vector_full, lkpm_combined_index, &
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tmp_c, een_rescaled_n, factor_een) &
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@ -8897,14 +8936,27 @@ integer function qmckl_compute_factor_een_f( &
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end do
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end do
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end function qmckl_compute_factor_een_f
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end function qmckl_compute_factor_een_doc_f
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#+end_src
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# #+CALL: generate_c_header(table=qmckl_factor_een_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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# #+CALL: generate_c_header(table=qmckl_factor_een_args,rettyp=qmckl_exit_code),fname=get_value("Name"))
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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qmckl_exit_code qmckl_compute_factor_een (
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const qmckl_context context,
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qmckl_exit_code
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qmckl_compute_factor_een_doc (const qmckl_context context,
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const int64_t walk_num,
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const int64_t elec_num,
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const int64_t nucl_num,
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const int64_t cord_num,
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const int64_t dim_c_vector,
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const double* c_vector_full,
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const int64_t* lkpm_combined_index,
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const double* een_rescaled_e,
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const double* een_rescaled_n,
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double* const factor_een );
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qmckl_exit_code
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qmckl_compute_factor_een (const qmckl_context context,
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const int64_t walk_num,
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const int64_t elec_num,
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const int64_t nucl_num,
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@ -8917,11 +8969,36 @@ end function qmckl_compute_factor_een_f
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double* const factor_een );
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_factor_een_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code
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qmckl_compute_factor_een (const qmckl_context context,
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const int64_t walk_num,
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const int64_t elec_num,
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const int64_t nucl_num,
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const int64_t cord_num,
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const int64_t dim_c_vector,
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const double* c_vector_full,
|
||||
const int64_t* lkpm_combined_index,
|
||||
const double* een_rescaled_e,
|
||||
const double* een_rescaled_n,
|
||||
double* const factor_een )
|
||||
{
|
||||
#ifdef HAVE_HPC
|
||||
return qmckl_compute_factor_een_doc (context, walk_num, elec_num, nucl_num, cord_num, dim_c_vector,
|
||||
c_vector_full, lkpm_combined_index, een_rescaled_e, een_rescaled_n,
|
||||
factor_een );
|
||||
#else
|
||||
return qmckl_compute_factor_een_doc (context, walk_num, elec_num, nucl_num, cord_num, dim_c_vector,
|
||||
c_vector_full, lkpm_combined_index, een_rescaled_e, een_rescaled_n,
|
||||
factor_een );
|
||||
#endif
|
||||
}
|
||||
#+end_src
|
||||
#+CALL: generate_c_interface(table=qmckl_factor_een_args,rettyp=get_value("CRetType"),fname="qmckl_compute_factor_een_doc"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_compute_factor_een &
|
||||
integer(c_int32_t) function qmckl_compute_factor_een_doc &
|
||||
(context, &
|
||||
walk_num, &
|
||||
elec_num, &
|
||||
@ -8930,7 +9007,7 @@ end function qmckl_compute_factor_een_f
|
||||
dim_c_vector, &
|
||||
c_vector_full, &
|
||||
lkpm_combined_index, &
|
||||
een_rescaled_e, &
|
||||
tmp_c, &
|
||||
een_rescaled_n, &
|
||||
factor_een) &
|
||||
bind(C) result(info)
|
||||
@ -8946,12 +9023,12 @@ end function qmckl_compute_factor_een_f
|
||||
integer (c_int64_t) , intent(in) , value :: dim_c_vector
|
||||
real (c_double ) , intent(in) :: c_vector_full(nucl_num,dim_c_vector)
|
||||
integer (c_int64_t) , intent(in) :: lkpm_combined_index(dim_c_vector,4)
|
||||
real (c_double ) , intent(in) :: een_rescaled_e(0:cord_num,elec_num,elec_num,walk_num)
|
||||
real (c_double ) , intent(in) :: tmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num)
|
||||
real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
|
||||
real (c_double ) , intent(out) :: factor_een(walk_num)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_factor_een_f
|
||||
info = qmckl_compute_factor_een_f &
|
||||
integer(c_int32_t), external :: qmckl_compute_factor_een_doc_f
|
||||
info = qmckl_compute_factor_een_doc_f &
|
||||
(context, &
|
||||
walk_num, &
|
||||
elec_num, &
|
||||
@ -8960,13 +9037,14 @@ end function qmckl_compute_factor_een_f
|
||||
dim_c_vector, &
|
||||
c_vector_full, &
|
||||
lkpm_combined_index, &
|
||||
een_rescaled_e, &
|
||||
tmp_c, &
|
||||
een_rescaled_n, &
|
||||
factor_een)
|
||||
|
||||
end function qmckl_compute_factor_een
|
||||
end function qmckl_compute_factor_een_doc
|
||||
#+end_src
|
||||
|
||||
|
||||
**** Test
|
||||
#+begin_src python :results output :exports none :noweb yes
|
||||
import numpy as np
|
||||
@ -9177,7 +9255,7 @@ qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context)
|
||||
| ~context~ | ~qmckl_context~ | in | Global state |
|
||||
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
|
||||
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
|
||||
| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
|
||||
| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
|
||||
| ~cord_num~ | ~int64_t~ | in | order of polynomials |
|
||||
| ~dim_c_vector~ | ~int64_t~ | in | dimension of full coefficient vector |
|
||||
| ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | in | full coefficient vector |
|
||||
@ -9374,7 +9452,7 @@ end function qmckl_compute_factor_een_deriv_e_naive_f
|
||||
| ~context~ | ~qmckl_context~ | in | Global state |
|
||||
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
|
||||
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
|
||||
| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
|
||||
| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
|
||||
| ~cord_num~ | ~int64_t~ | in | order of polynomials |
|
||||
| ~dim_c_vector~ | ~int64_t~ | in | dimension of full coefficient vector |
|
||||
| ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | in | full coefficient vector |
|
||||
@ -9614,10 +9692,280 @@ rc = qmckl_get_jastrow_champ_factor_een_deriv_e(context, &(factor_een_deriv_e[0]
|
||||
assert(fabs(factor_een_deriv_e[0][0][0] + 0.0005481671107226865) < 1e-12);
|
||||
#+end_src
|
||||
|
||||
** Jastrow VGL functions
|
||||
** Total Jastrow value
|
||||
:PROPERTIES:
|
||||
:Name: qmckl_compute_jastrow_champ_value_doc
|
||||
:CRetType: qmckl_exit_code
|
||||
:FRetType: qmckl_exit_code
|
||||
:END:
|
||||
|
||||
Values, gradient and Laplacian of the total Jastrow factor.
|
||||
Value of the total Jastrow factor.
|
||||
|
||||
*** Reference version
|
||||
|
||||
#+NAME: qmckl_jastrow_champ_value_args
|
||||
| Variable | Type | In/Out | Description |
|
||||
|------------------------+------------------------------------------------------------------+--------+-----------------------------------------|
|
||||
| ~context~ | ~qmckl_context~ | in | Global state |
|
||||
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
|
||||
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
|
||||
| ~up_num~ | ~int64_t~ | in | Number of $\alpha$ electrons |
|
||||
| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
|
||||
| ~type_nucl_num~ | ~int64_t~ | in | Number of unique nuclei |
|
||||
| ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | IDs of unique nuclei |
|
||||
| ~dim_c_vector~ | ~int64_t~ | in | Dimension of full coefficient vector |
|
||||
| ~aord_num~ | ~int64_t~ | in | Number of $a$ coefficients |
|
||||
| ~bord_num~ | ~int64_t~ | in | Number of $b$ coefficients |
|
||||
| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
|
||||
| ~a_vector~ | ~double[aord_num+1][type_nucl_num]~ | in | List of coefficients for $a$ parameters |
|
||||
| ~b_vector~ | ~double[bord_num+1]~ | in | List of coefficients for $b$ parameters |
|
||||
| ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | in | Full coefficient vector |
|
||||
| ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | in | Combined indices |
|
||||
| ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | in | Vector of non-zero coefficients |
|
||||
| ~ee_distance_rescaled~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances |
|
||||
| ~en_distance_rescaled~ | ~double[walk_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 rescaled distances |
|
||||
| ~asymp_jasa~ | ~double[type_nucl_num]~ | in | Type of nuclei |
|
||||
| ~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
|
||||
integer function qmckl_compute_jastrow_champ_value_doc_f(context, &
|
||||
walk_num, elec_num, up_num, nucl_num, type_nucl_num, type_nucl_vector, &
|
||||
dim_c_vector, aord_num, bord_num, cord_num, a_vector, b_vector, &
|
||||
c_vector_full, lkpm_combined_index, tmp_c, ee_distance_rescaled, &
|
||||
en_distance_rescaled, een_rescaled_n, asymp_jasa, asymp_jasb, &
|
||||
val) &
|
||||
result(info)
|
||||
use qmckl
|
||||
implicit none
|
||||
|
||||
integer(qmckl_context), intent(in) :: context
|
||||
integer*8 , intent(in) :: walk_num, elec_num, up_num, nucl_num
|
||||
integer*8 , intent(in) :: type_nucl_num, dim_c_vector
|
||||
integer*8 , intent(in) :: type_nucl_vector(nucl_num)
|
||||
integer*8 , intent(in) :: aord_num, bord_num, cord_num
|
||||
double precision , intent(in) :: a_vector(type_nucl_num, aord_num + 1)
|
||||
double precision , intent(in) :: b_vector(bord_num + 1)
|
||||
double precision , intent(in) :: c_vector_full(nucl_num, dim_c_vector)
|
||||
integer*8 , intent(in) :: lkpm_combined_index(dim_c_vector,4)
|
||||
double precision , intent(in) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
|
||||
double precision , intent(in) :: ee_distance_rescaled(elec_num, elec_num, walk_num)
|
||||
double precision , intent(in) :: en_distance_rescaled(elec_num, nucl_num, walk_num)
|
||||
double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
|
||||
double precision , intent(in) :: asymp_jasa(type_nucl_num), asymp_jasb(2)
|
||||
double precision , intent(out) :: val(walk_num)
|
||||
|
||||
integer :: iwalk
|
||||
double precision, allocatable :: v(:), gl(:,:,:)
|
||||
|
||||
integer, external :: qmckl_compute_factor_ee_doc_f
|
||||
integer, external :: qmckl_compute_factor_en_doc_f
|
||||
integer, external :: qmckl_compute_factor_een_doc_f
|
||||
|
||||
allocate(v(walk_num))
|
||||
|
||||
info = qmckl_compute_factor_ee_doc_f(context, walk_num, elec_num, up_num, bord_num, &
|
||||
b_vector, ee_distance_rescaled, asymp_jasb, val)
|
||||
if (info /= QMCKL_SUCCESS) return
|
||||
|
||||
info = qmckl_compute_factor_en_doc_f(context, walk_num, elec_num, nucl_num, type_nucl_num, &
|
||||
type_nucl_vector, aord_num, a_vector, en_distance_rescaled, asymp_jasa, v)
|
||||
if (info /= QMCKL_SUCCESS) return
|
||||
|
||||
val(1:walk_num) = val(1:walk_num) + v(1:walk_num)
|
||||
|
||||
info = qmckl_compute_factor_een_doc_f(context, walk_num, elec_num, nucl_num, cord_num, &
|
||||
dim_c_vector, c_vector_full, lkpm_combined_index, tmp_c, een_rescaled_n, v)
|
||||
if (info /= QMCKL_SUCCESS) return
|
||||
|
||||
val(1:walk_num) = val(1:walk_num) + v(1:walk_num)
|
||||
|
||||
deallocate(v,gl)
|
||||
end function qmckl_compute_jastrow_champ_value_doc_f
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_private_c_header(table=qmckl_jastrow_champ_value_args,rettyp="qmckl_exit_code",fname="qmckl_compute_jastrow_champ_value_doc")
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src c :tangle (eval h_private_func) :comments org
|
||||
qmckl_exit_code qmckl_compute_jastrow_champ_value_doc (
|
||||
const qmckl_context context,
|
||||
const int64_t walk_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t up_num,
|
||||
const int64_t nucl_num,
|
||||
const int64_t type_nucl_num,
|
||||
const int64_t* type_nucl_vector,
|
||||
const int64_t dim_c_vector,
|
||||
const int64_t aord_num,
|
||||
const int64_t bord_num,
|
||||
const int64_t cord_num,
|
||||
const double* a_vector,
|
||||
const double* b_vector,
|
||||
const double* c_vector_full,
|
||||
const int64_t* lkpm_combined_index,
|
||||
const double* tmp_c,
|
||||
const double* ee_distance_rescaled,
|
||||
const double* en_distance_rescaled,
|
||||
const double* een_rescaled_n,
|
||||
const double* asymp_jasa,
|
||||
const double* asymp_jasb,
|
||||
double* const factor_ee );
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_private_c_header(table=qmckl_jastrow_champ_value_args,rettyp="qmckl_exit_code",fname="qmckl_compute_jastrow_champ_value")
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src c :tangle (eval h_private_func) :comments org
|
||||
qmckl_exit_code qmckl_compute_jastrow_champ_value (
|
||||
const qmckl_context context,
|
||||
const int64_t walk_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t up_num,
|
||||
const int64_t nucl_num,
|
||||
const int64_t type_nucl_num,
|
||||
const int64_t* type_nucl_vector,
|
||||
const int64_t dim_c_vector,
|
||||
const int64_t aord_num,
|
||||
const int64_t bord_num,
|
||||
const int64_t cord_num,
|
||||
const double* a_vector,
|
||||
const double* b_vector,
|
||||
const double* c_vector_full,
|
||||
const int64_t* lkpm_combined_index,
|
||||
const double* tmp_c,
|
||||
const double* ee_distance_rescaled,
|
||||
const double* en_distance_rescaled,
|
||||
const double* een_rescaled_n,
|
||||
const double* asymp_jasa,
|
||||
const double* asymp_jasb,
|
||||
double* const factor_ee );
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_jastrow_champ_value_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_compute_jastrow_champ_value_doc &
|
||||
(context, &
|
||||
walk_num, &
|
||||
elec_num, &
|
||||
up_num, &
|
||||
nucl_num, &
|
||||
type_nucl_num, &
|
||||
type_nucl_vector, &
|
||||
dim_c_vector, &
|
||||
aord_num, &
|
||||
bord_num, &
|
||||
cord_num, &
|
||||
a_vector, &
|
||||
b_vector, &
|
||||
c_vector_full, &
|
||||
lkpm_combined_index, &
|
||||
tmp_c, &
|
||||
ee_distance_rescaled, &
|
||||
en_distance_rescaled, &
|
||||
een_rescaled_n, &
|
||||
asymp_jasa, &
|
||||
asymp_jasb, &
|
||||
factor_ee) &
|
||||
bind(C) result(info)
|
||||
|
||||
use, intrinsic :: iso_c_binding
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
integer (c_int64_t) , intent(in) , value :: walk_num
|
||||
integer (c_int64_t) , intent(in) , value :: elec_num
|
||||
integer (c_int64_t) , intent(in) , value :: up_num
|
||||
integer (c_int64_t) , intent(in) , value :: nucl_num
|
||||
integer (c_int64_t) , intent(in) , value :: type_nucl_num
|
||||
integer (c_int64_t) , intent(in) :: type_nucl_vector(nucl_num)
|
||||
integer (c_int64_t) , intent(in) , value :: dim_c_vector
|
||||
integer (c_int64_t) , intent(in) , value :: aord_num
|
||||
integer (c_int64_t) , intent(in) , value :: bord_num
|
||||
integer (c_int64_t) , intent(in) , value :: cord_num
|
||||
real (c_double ) , intent(in) :: a_vector(type_nucl_num,aord_num+1)
|
||||
real (c_double ) , intent(in) :: b_vector(bord_num+1)
|
||||
real (c_double ) , intent(in) :: c_vector_full(nucl_num,dim_c_vector)
|
||||
integer (c_int64_t) , intent(in) :: lkpm_combined_index(dim_c_vector,4)
|
||||
real (c_double ) , intent(in) :: tmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num)
|
||||
real (c_double ) , intent(in) :: ee_distance_rescaled(elec_num,elec_num,walk_num)
|
||||
real (c_double ) , intent(in) :: en_distance_rescaled(elec_num,nucl_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) :: asymp_jasa(type_nucl_num)
|
||||
real (c_double ) , intent(in) :: asymp_jasb(2)
|
||||
real (c_double ) , intent(out) :: factor_ee(walk_num)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_jastrow_champ_value_doc_f
|
||||
info = qmckl_compute_jastrow_champ_value_doc_f &
|
||||
(context, &
|
||||
walk_num, &
|
||||
elec_num, &
|
||||
up_num, &
|
||||
nucl_num, &
|
||||
type_nucl_num, &
|
||||
type_nucl_vector, &
|
||||
dim_c_vector, &
|
||||
aord_num, &
|
||||
bord_num, &
|
||||
cord_num, &
|
||||
a_vector, &
|
||||
b_vector, &
|
||||
c_vector_full, &
|
||||
lkpm_combined_index, &
|
||||
tmp_c, &
|
||||
ee_distance_rescaled, &
|
||||
en_distance_rescaled, &
|
||||
een_rescaled_n, &
|
||||
asymp_jasa, &
|
||||
asymp_jasb, &
|
||||
factor_ee)
|
||||
|
||||
end function qmckl_compute_jastrow_champ_value_doc
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :tangle (eval c) :comments org
|
||||
qmckl_exit_code qmckl_compute_jastrow_champ_value (
|
||||
const qmckl_context context,
|
||||
const int64_t walk_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t up_num,
|
||||
const int64_t nucl_num,
|
||||
const int64_t type_nucl_num,
|
||||
const int64_t* type_nucl_vector,
|
||||
const int64_t dim_c_vector,
|
||||
const int64_t aord_num,
|
||||
const int64_t bord_num,
|
||||
const int64_t cord_num,
|
||||
const double* a_vector,
|
||||
const double* b_vector,
|
||||
const double* c_vector_full,
|
||||
const int64_t* lkpm_combined_index,
|
||||
const double* tmp_c,
|
||||
const double* ee_distance_rescaled,
|
||||
const double* en_distance_rescaled,
|
||||
const double* een_rescaled_n,
|
||||
const double* asymp_jasa,
|
||||
const double* asymp_jasb,
|
||||
double* const val)
|
||||
{
|
||||
#ifdef HAVE_HPC
|
||||
return qmckl_compute_jastrow_champ_value_doc (context, walk_num, elec_num, up_num, nucl_num,
|
||||
type_nucl_num, type_nucl_vector, dim_c_vector, aord_num, bord_num,
|
||||
cord_num, a_vector, b_vector, c_vector_full, lkpm_combined_index,
|
||||
tmp_c, ee_distance_rescaled, en_distance_rescaled, een_rescaled_n,
|
||||
asymp_jasa, asymp_jasb, val);
|
||||
#else
|
||||
return qmckl_compute_jastrow_champ_value_doc (context, walk_num, elec_num, up_num, nucl_num,
|
||||
type_nucl_num, type_nucl_vector, dim_c_vector, aord_num, bord_num,
|
||||
cord_num, a_vector, b_vector, c_vector_full, lkpm_combined_index,
|
||||
tmp_c, ee_distance_rescaled, en_distance_rescaled, een_rescaled_n,
|
||||
asymp_jasa, asymp_jasb, val);
|
||||
#endif
|
||||
}
|
||||
#+end_src
|
||||
* End of files :noexport:
|
||||
|
||||
#+begin_src c :tangle (eval h_private_type)
|
||||
|
||||
Loading…
Reference in New Issue
Block a user