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Merge pull request #64 from v1j4y/fix_bug_en_distance_rescaled_deriv_e

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Fix bug in calculation of en_distance_rescaled_deriv_e.
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vijay 2022-02-11 15:58:37 +01:00 committed by GitHub
commit 2cc5ebfff9
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1 changed files with 4 additions and 4 deletions
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@ -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