diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index c82c5b4..6f719f7 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -2267,7 +2267,7 @@ qmckl_exit_code qmckl_provide_factor_en(qmckl_context context) | int64_t | elec_num | in | Number of electrons | | int64_t | nucl_num | in | Number of nucleii | | int64_t | type_nucl_num | in | Number of unique nuclei | - | int64_t | type_nucl_vector[type_nucl_num] | in | IDs of unique nucleii | + | int64_t | type_nucl_vector[nucl_num] | in | IDs of unique nucleii | | int64_t | aord_num | in | Number of coefficients | | double | aord_vector[aord_num + 1][type_nucl_num] | in | List of coefficients | | double | en_distance_rescaled[walk_num][nucl_num][elec_num] | in | Electron-nucleus distances | @@ -2282,9 +2282,9 @@ integer function qmckl_compute_factor_en_f(context, walk_num, elec_num, nucl_num implicit none integer(qmckl_context), intent(in) :: context integer*8 , intent(in) :: walk_num, elec_num, aord_num, nucl_num, type_nucl_num - integer*8 , intent(in) :: type_nucl_vector(type_nucl_num) + integer*8 , intent(in) :: type_nucl_vector(nucl_num) double precision , intent(in) :: aord_vector(aord_num + 1, type_nucl_num) - double precision , intent(in) :: en_distance_rescaled(elec_num, nucl_num, walk_num) + double precision , intent(in) :: en_distance_rescaled(walk_num, nucl_num, elec_num) double precision , intent(out) :: factor_en(walk_num) integer*8 :: i, a, p, ipar, nw @@ -2322,18 +2322,18 @@ integer function qmckl_compute_factor_en_f(context, walk_num, elec_num, nucl_num do nw =1, walk_num do a = 1, nucl_num do i = 1, elec_num - x = en_distance_rescaled(i, a, nw) + x = en_distance_rescaled(nw, a, i) power_ser = 0.0d0 do p = 2, aord_num - x = x * en_distance_rescaled(i, a, nw) + x = x * en_distance_rescaled(nw, a, i) power_ser = power_ser + aord_vector(p + 1, type_nucl_vector(a)) * x end do factor_en(nw) = factor_en(nw) + aord_vector(1, type_nucl_vector(a)) * & - en_distance_rescaled(i, a, nw) / & + en_distance_rescaled(nw, a, i) / & (1.0d0 + aord_vector(2, type_nucl_vector(a)) * & - en_distance_rescaled(i, a, nw)) & + en_distance_rescaled(nw, a, i)) & + power_ser end do @@ -2386,10 +2386,10 @@ end function qmckl_compute_factor_en_f integer (c_int64_t) , intent(in) , value :: elec_num integer (c_int64_t) , intent(in) , value :: nucl_num integer (c_int64_t) , intent(in) , value :: type_nucl_num - integer (c_int64_t) , intent(in) :: type_nucl_vector(type_nucl_num) + integer (c_int64_t) , intent(in) :: type_nucl_vector(nucl_num) integer (c_int64_t) , intent(in) , value :: aord_num real (c_double ) , intent(in) :: aord_vector(aord_num + 1, type_nucl_num) - real (c_double ) , intent(in) :: en_distance_rescaled(elec_num,nucl_num,walk_num) + real (c_double ) , intent(in) :: en_distance_rescaled(walk_num, nucl_num, elec_num) real (c_double ) , intent(out) :: factor_en(walk_num) integer(c_int32_t), external :: qmckl_compute_factor_en_f @@ -2562,7 +2562,7 @@ qmckl_exit_code qmckl_provide_factor_en_deriv_e(qmckl_context context) | int64_t | elec_num | in | Number of electrons | | int64_t | nucl_num | in | Number of nucleii | | int64_t | type_nucl_num | in | Number of unique nuclei | - | int64_t | type_nucl_vector[type_nucl_num] | in | IDs of unique nucleii | + | int64_t | type_nucl_vector[nucl_num] | in | IDs of unique nucleii | | int64_t | aord_num | in | Number of coefficients | | double | aord_vector[aord_num + 1][type_nucl_num] | in | List of coefficients | | double | en_distance_rescaled[walk_num][nucl_num][elec_num] | in | Electron-nucleus distances | @@ -2578,7 +2578,7 @@ integer function qmckl_compute_factor_en_deriv_e_f(context, walk_num, elec_num, implicit none integer(qmckl_context), intent(in) :: context integer*8 , intent(in) :: walk_num, elec_num, aord_num, nucl_num, type_nucl_num - integer*8 , intent(in) :: type_nucl_vector(type_nucl_num) + integer*8 , intent(in) :: type_nucl_vector(nucl_num) double precision , intent(in) :: aord_vector(aord_num + 1, type_nucl_num) double precision , intent(in) :: en_distance_rescaled(walk_num, elec_num, nucl_num) double precision , intent(in) :: en_distance_rescaled_deriv_e(walk_num, 4, elec_num, nucl_num) @@ -2715,7 +2715,7 @@ end function qmckl_compute_factor_en_deriv_e_f integer (c_int64_t) , intent(in) , value :: elec_num integer (c_int64_t) , intent(in) , value :: nucl_num integer (c_int64_t) , intent(in) , value :: type_nucl_num - integer (c_int64_t) , intent(in) :: type_nucl_vector(type_nucl_num) + integer (c_int64_t) , intent(in) :: type_nucl_vector(nucl_num) integer (c_int64_t) , intent(in) , value :: aord_num real (c_double ) , intent(in) :: aord_vector(aord_num + 1, type_nucl_num) real (c_double ) , intent(in) :: en_distance_rescaled(elec_num,nucl_num,walk_num)