mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-08-25 06:31:45 +02:00
Merge pull request #64 from v1j4y/fix_bug_en_distance_rescaled_deriv_e
Fix bug in calculation of en_distance_rescaled_deriv_e.
This commit is contained in:
commit
2cc5ebfff9
@ -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
|
||||||
|
Loading…
Reference in New Issue
Block a user