TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-22 20:36:01 +01:00
Code Issues Projects Releases Wiki Activity

Fix bug in calculation of en_distance_rescaled_deriv_e.

Browse Source
This commit is contained in:
v1j4y 2022-02-11 15:50:58 +01:00
parent 2a8eee2fa1
commit 1bb1e1f7d3
1 changed files with 4 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
org/qmckl_electron.org
View File

@ -401,7 +401,7 @@ qmckl_get_electron_rescale_factor_en (const qmckl_context context, double* const
| | Normal | Transposed | | | Normal | Transposed |
|---------+--------------------------+--------------------------| |---------+--------------------------+--------------------------|
| C | ~[walk_num*elec_num][3]~ | ~[3][walk_num*elec_num]~ | | C | ~[walk_num*elec_num][3]~ | ~[3][walk_num*elec_num]~ |
| Fortran | ~(3,walk_num*elec_num)~ | ~(walk_num*elec_num, 3)~ | | Fortran | ~(3,walk_num*elec_num)~ | ~(walk_num*elec_num, 3)~ |
#+begin_src c :comments org :tangle (eval h_func) :exports none #+begin_src c :comments org :tangle (eval h_func) :exports none
@ -978,7 +978,7 @@ qmckl_exit_code qmckl_provide_ee_distance(qmckl_context context)
| ~context~ | ~qmckl_context~ | in | Global state | | ~context~ | ~qmckl_context~ | in | Global state |
| ~elec_num~ | ~int64_t~ | in | Number of electrons | | ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~walk_num~ | ~int64_t~ | in | Number of walkers | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates | | ~coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | out | Electron-electron distances | | ~ee_distance~ | ~double[walk_num][elec_num][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
@ -2493,7 +2493,7 @@ integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num,
integer*8 , intent(in) :: walk_num integer*8 , intent(in) :: walk_num
double precision , intent(in) :: elec_coord(elec_num,walk_num,3) double precision , intent(in) :: elec_coord(elec_num,walk_num,3)
double precision , intent(in) :: nucl_coord(nucl_num,3) double precision , intent(in) :: nucl_coord(nucl_num,3)
double precision , intent(out) :: en_distance_rescaled_deriv_e(elec_num,nucl_num,walk_num) double precision , intent(out) :: en_distance_rescaled_deriv_e(4,elec_num,nucl_num,walk_num)
integer*8 :: k integer*8 :: k
@ -2529,7 +2529,7 @@ integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num,
info = qmckl_distance_rescaled_deriv_e(context, 'T', 'T', elec_num, nucl_num, & info = qmckl_distance_rescaled_deriv_e(context, 'T', 'T', elec_num, nucl_num, &
elec_coord(1,k,1), elec_num*walk_num, & elec_coord(1,k,1), elec_num*walk_num, &
nucl_coord, nucl_num, & nucl_coord, nucl_num, &
en_distance_rescaled_deriv_e(1,1,k), elec_num, rescale_factor_kappa_en) en_distance_rescaled_deriv_e(1,1,1,k), elec_num, rescale_factor_kappa_en)
if (info /= QMCKL_SUCCESS) then if (info /= QMCKL_SUCCESS) then
exit exit
endif endif