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Anthony Scemama 2022-04-04 23:53:58 +02:00
parent dd045452f6
commit bcdbc49d5f
1 changed files with 53 additions and 38 deletions
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@ -2058,9 +2058,10 @@ qmckl_exit_code qmckl_provide_factor_ee_deriv_e(qmckl_context context)
| ~factor_ee_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-electron distances | | ~factor_ee_deriv_e~ | ~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
integer function qmckl_compute_factor_ee_deriv_e_f(context, walk_num, elec_num, up_num, bord_num, & integer function qmckl_compute_factor_ee_deriv_e_f( &
bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, & context, walk_num, elec_num, up_num, bord_num, &
asymp_jasb, factor_ee_deriv_e) & bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, &
asymp_jasb, factor_ee_deriv_e) &
result(info) result(info)
use qmckl use qmckl
implicit none implicit none
@ -2068,7 +2069,7 @@ integer function qmckl_compute_factor_ee_deriv_e_f(context, walk_num, elec_num,
integer*8 , intent(in) :: walk_num, elec_num, bord_num, up_num integer*8 , intent(in) :: walk_num, elec_num, bord_num, up_num
double precision , intent(in) :: bord_vector(bord_num + 1) double precision , intent(in) :: bord_vector(bord_num + 1)
double precision , intent(in) :: ee_distance_rescaled(elec_num, elec_num,walk_num) double precision , intent(in) :: ee_distance_rescaled(elec_num, elec_num,walk_num)
double precision , intent(in) :: ee_distance_rescaled_deriv_e(4,elec_num, elec_num,walk_num) double precision , intent(in) :: ee_distance_rescaled_deriv_e(4,elec_num, elec_num,walk_num) !TODO
double precision , intent(in) :: asymp_jasb(2) double precision , intent(in) :: asymp_jasb(2)
double precision , intent(out) :: factor_ee_deriv_e(elec_num,4,walk_num) double precision , intent(out) :: factor_ee_deriv_e(elec_num,4,walk_num)
@ -2183,7 +2184,7 @@ end function qmckl_compute_factor_ee_deriv_e_f
#+RESULTS: #+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none #+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e & integer(c_int32_t) function qmckl_compute_factor_ee_deriv_e &
(context, & (context, &
walk_num, & walk_num, &
elec_num, & elec_num, &
@ -2480,9 +2481,10 @@ qmckl_exit_code qmckl_provide_factor_en(qmckl_context context)
| ~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
integer function qmckl_compute_factor_en_f(context, walk_num, elec_num, nucl_num, type_nucl_num, & integer function qmckl_compute_factor_en_f( &
type_nucl_vector, aord_num, aord_vector, & context, walk_num, elec_num, nucl_num, type_nucl_num, &
en_distance_rescaled, factor_en) & type_nucl_vector, aord_num, aord_vector, &
en_distance_rescaled, factor_en) &
result(info) result(info)
use qmckl use qmckl
implicit none implicit none
@ -2828,9 +2830,10 @@ qmckl_exit_code qmckl_provide_factor_en_deriv_e(qmckl_context context)
| ~factor_en_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-nucleus jastrow | | ~factor_en_deriv_e~ | ~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
integer function qmckl_compute_factor_en_deriv_e_f(context, walk_num, elec_num, nucl_num, type_nucl_num, & integer function qmckl_compute_factor_en_deriv_e_f( &
type_nucl_vector, aord_num, aord_vector, & context, walk_num, elec_num, nucl_num, type_nucl_num, &
en_distance_rescaled, en_distance_rescaled_deriv_e, factor_en_deriv_e) & type_nucl_vector, aord_num, aord_vector, &
en_distance_rescaled, en_distance_rescaled_deriv_e, factor_en_deriv_e) &
result(info) result(info)
use qmckl use qmckl
implicit none implicit none
@ -2910,7 +2913,7 @@ integer function qmckl_compute_factor_en_deriv_e_f(context, walk_num, elec_num,
lap3 = lap3 - 2.0d0 * aord_vector(2, type_nucl_vector(a)) * dx(ii) * dx(ii) lap3 = lap3 - 2.0d0 * aord_vector(2, type_nucl_vector(a)) * dx(ii) * dx(ii)
factor_en_deriv_e(i, ii, nw) = factor_en_deriv_e(i, ii, nw) + aord_vector(1, type_nucl_vector(a)) & factor_en_deriv_e(i, ii, nw) = factor_en_deriv_e(i, ii, nw) + aord_vector(1, type_nucl_vector(a)) &
* dx(ii) * invden2 & ,* dx(ii) * invden2 &
+ power_ser_g(ii) + power_ser_g(ii)
end do end do
@ -3238,7 +3241,8 @@ qmckl_exit_code qmckl_provide_een_rescaled_e(qmckl_context context)
| ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances | | ~een_rescaled_e~ | ~double[walk_num][0:cord_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
integer function qmckl_compute_een_rescaled_e_f(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, & integer function qmckl_compute_een_rescaled_e_f( &
context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, &
ee_distance, een_rescaled_e) & ee_distance, een_rescaled_e) &
result(info) result(info)
use qmckl use qmckl
@ -3343,7 +3347,8 @@ end function qmckl_compute_een_rescaled_e_f
#+RESULTS: #+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none #+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_een_rescaled_e & integer(c_int32_t) function qmckl_compute_een_rescaled_e &
(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, ee_distance, een_rescaled_e) & (context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, &
ee_distance, een_rescaled_e) &
bind(C) result(info) bind(C) result(info)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
@ -3574,7 +3579,8 @@ qmckl_exit_code qmckl_provide_een_rescaled_e_deriv_e(qmckl_context context)
| ~een_rescaled_e_deriv_e~ | ~double[walk_num][0:cord_num][elec_num][4][elec_num]~ | out | Electron-electron rescaled distances | | ~een_rescaled_e_deriv_e~ | ~double[walk_num][0:cord_num][elec_num][4][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
integer function qmckl_compute_factor_een_rescaled_e_deriv_e_f(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, & integer function qmckl_compute_factor_een_rescaled_e_deriv_e_f( &
context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, &
coord_new, ee_distance, een_rescaled_e, een_rescaled_e_deriv_e) & coord_new, ee_distance, een_rescaled_e, een_rescaled_e_deriv_e) &
result(info) result(info)
use qmckl use qmckl
@ -3951,7 +3957,8 @@ qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context)
| ~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
integer function qmckl_compute_een_rescaled_n_f(context, walk_num, elec_num, nucl_num, cord_num, rescale_factor_kappa_en, & integer function qmckl_compute_een_rescaled_n_f( &
context, walk_num, elec_num, nucl_num, cord_num, rescale_factor_kappa_en, &
en_distance, een_rescaled_n) & en_distance, een_rescaled_n) &
result(info) result(info)
use qmckl use qmckl
@ -4295,9 +4302,10 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_deriv_e(qmckl_context context)
| ~een_rescaled_n_deriv_e~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | out | Electron-nucleus rescaled distances | | ~een_rescaled_n_deriv_e~ | ~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
integer function qmckl_compute_factor_een_rescaled_n_deriv_e_f(context, walk_num, elec_num, nucl_num, & integer function qmckl_compute_factor_een_rescaled_n_deriv_e_f( &
cord_num, rescale_factor_kappa_en, & context, walk_num, elec_num, nucl_num, &
coord_new, coord, en_distance, een_rescaled_n, een_rescaled_n_deriv_e) & cord_num, rescale_factor_kappa_en, &
coord_new, coord, en_distance, een_rescaled_n, een_rescaled_n_deriv_e) &
result(info) result(info)
use qmckl use qmckl
implicit none implicit none
@ -4938,7 +4946,8 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context)
| ~dim_cord_vect~ | ~int64_t~ | out | dimension of cord_vect_full table | | ~dim_cord_vect~ | ~int64_t~ | out | dimension of cord_vect_full table |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_dim_cord_vect_f(context, cord_num, dim_cord_vect) & integer function qmckl_compute_dim_cord_vect_f( &
context, cord_num, dim_cord_vect) &
result(info) result(info)
use qmckl use qmckl
implicit none implicit none
@ -5046,7 +5055,8 @@ qmckl_exit_code qmckl_compute_dim_cord_vect (
| ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | out | Full list of coefficients | | ~cord_vect_full~ | ~double[dim_cord_vect][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
integer function qmckl_compute_cord_vect_full_f(context, nucl_num, dim_cord_vect, type_nucl_num, & integer function qmckl_compute_cord_vect_full_f( &
context, nucl_num, dim_cord_vect, type_nucl_num, &
type_nucl_vector, cord_vector, cord_vect_full) & type_nucl_vector, cord_vector, cord_vect_full) &
result(info) result(info)
use qmckl use qmckl
@ -5148,8 +5158,8 @@ end function qmckl_compute_cord_vect_full_f
| ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | out | Full list of combined indices | | ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | 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
integer function qmckl_compute_lkpm_combined_index_f(context, cord_num, dim_cord_vect, & integer function qmckl_compute_lkpm_combined_index_f( &
lkpm_combined_index) & context, cord_num, dim_cord_vect, lkpm_combined_index) &
result(info) result(info)
use qmckl use qmckl
implicit none implicit none
@ -5281,7 +5291,8 @@ qmckl_exit_code qmckl_compute_lkpm_combined_index (
| ~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 f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_tmp_c_doc_f(context, cord_num, elec_num, nucl_num, & integer function qmckl_compute_tmp_c_doc_f( &
context, cord_num, elec_num, nucl_num, &
walk_num, een_rescaled_e, een_rescaled_n, tmp_c) & walk_num, een_rescaled_e, een_rescaled_n, tmp_c) &
result(info) result(info)
use qmckl use qmckl
@ -5525,7 +5536,8 @@ qmckl_exit_code qmckl_compute_tmp_c (const qmckl_context context,
| ~dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients | | ~dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_dtmp_c_doc_f(context, cord_num, elec_num, nucl_num, & integer function qmckl_compute_dtmp_c_doc_f( &
context, cord_num, elec_num, nucl_num, &
walk_num, een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c) & walk_num, een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c) &
result(info) result(info)
use qmckl use qmckl
@ -5975,9 +5987,10 @@ qmckl_exit_code qmckl_provide_factor_een(qmckl_context context)
| ~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
integer function qmckl_compute_factor_een_naive_f(context, walk_num, elec_num, nucl_num, cord_num,& integer function qmckl_compute_factor_een_naive_f( &
dim_cord_vect, cord_vect_full, lkpm_combined_index, & context, walk_num, elec_num, nucl_num, cord_num,&
een_rescaled_e, een_rescaled_n, factor_een) & dim_cord_vect, cord_vect_full, lkpm_combined_index, &
een_rescaled_e, een_rescaled_n, factor_een) &
result(info) result(info)
use qmckl use qmckl
implicit none implicit none
@ -6142,9 +6155,10 @@ end function qmckl_compute_factor_een_naive_f
| ~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
integer function qmckl_compute_factor_een_f(context, walk_num, elec_num, nucl_num, cord_num, & integer function qmckl_compute_factor_een_f( &
dim_cord_vect, cord_vect_full, lkpm_combined_index, & context, walk_num, elec_num, nucl_num, cord_num, &
tmp_c, een_rescaled_n, factor_een) & dim_cord_vect, cord_vect_full, lkpm_combined_index, &
tmp_c, een_rescaled_n, factor_een) &
result(info) result(info)
use qmckl use qmckl
implicit none implicit none
@ -6490,10 +6504,10 @@ qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context)
| ~factor_een_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-nucleus jastrow | | ~factor_een_deriv_e~ | ~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
integer function qmckl_compute_factor_een_deriv_e_naive_f(context, walk_num, elec_num, nucl_num, cord_num, & integer function qmckl_compute_factor_een_deriv_e_naive_f( &
dim_cord_vect, cord_vect_full, lkpm_combined_index, & context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, &
een_rescaled_e, een_rescaled_n, & cord_vect_full, lkpm_combined_index, een_rescaled_e, een_rescaled_n, &
een_rescaled_e_deriv_e, een_rescaled_n_deriv_e, factor_een_deriv_e)& een_rescaled_e_deriv_e, een_rescaled_n_deriv_e, factor_een_deriv_e)&
result(info) result(info)
use qmckl use qmckl
implicit none implicit none
@ -6689,9 +6703,10 @@ end function qmckl_compute_factor_een_deriv_e_naive_f
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_een_deriv_e_f(context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, & integer function qmckl_compute_factor_een_deriv_e_f( &
cord_vect_full, lkpm_combined_index, & context, walk_num, elec_num, nucl_num, &
tmp_c, dtmp_c, een_rescaled_n, een_rescaled_n_deriv_e, factor_een_deriv_e) & cord_num, dim_cord_vect, cord_vect_full, lkpm_combined_index, &
tmp_c, dtmp_c, een_rescaled_n, een_rescaled_n_deriv_e, factor_een_deriv_e)&
result(info) result(info)
use qmckl use qmckl
implicit none implicit none