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Merge pull request #64 from v1j4y/fix_bug_en_distance_rescaled_deriv_e
Fix bug in calculation of en_distance_rescaled_deriv_e.
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@ -401,7 +401,7 @@ qmckl_get_electron_rescale_factor_en (const qmckl_context context, double* const
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| | Normal | Transposed |
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|---------+--------------------------+--------------------------|
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| C | ~[walk_num*elec_num][3]~ | ~[3][walk_num*elec_num]~ |
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| Fortran | ~(3,walk_num*elec_num)~ | ~(walk_num*elec_num, 3)~ |
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| Fortran | ~(3,walk_num*elec_num)~ | ~(walk_num*elec_num, 3)~ |
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#+begin_src c :comments org :tangle (eval h_func) :exports none
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@ -978,7 +978,7 @@ qmckl_exit_code qmckl_provide_ee_distance(qmckl_context context)
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| ~context~ | ~qmckl_context~ | in | Global state |
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| ~elec_num~ | ~int64_t~ | in | Number of electrons |
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| ~walk_num~ | ~int64_t~ | in | Number of walkers |
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| ~coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
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| ~coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
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| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | out | Electron-electron distances |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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@ -2493,7 +2493,7 @@ integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num,
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integer*8 , intent(in) :: walk_num
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double precision , intent(in) :: elec_coord(elec_num,walk_num,3)
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double precision , intent(in) :: nucl_coord(nucl_num,3)
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double precision , intent(out) :: en_distance_rescaled_deriv_e(elec_num,nucl_num,walk_num)
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double precision , intent(out) :: en_distance_rescaled_deriv_e(4,elec_num,nucl_num,walk_num)
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integer*8 :: k
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@ -2529,7 +2529,7 @@ integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num,
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info = qmckl_distance_rescaled_deriv_e(context, 'T', 'T', elec_num, nucl_num, &
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elec_coord(1,k,1), elec_num*walk_num, &
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nucl_coord, nucl_num, &
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en_distance_rescaled_deriv_e(1,1,k), elec_num, rescale_factor_kappa_en)
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en_distance_rescaled_deriv_e(1,1,1,k), elec_num, rescale_factor_kappa_en)
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if (info /= QMCKL_SUCCESS) then
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exit
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endif
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