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Corrected merge. #41
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@ -85,11 +85,11 @@ int main() {
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Computed data:
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|---------------+-----------------------------------+----------------------------------------------------------------------------------------|
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|---------------+-------------------------+----------------------------------------------------------------------------------------|
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|---------------+-----------------------------------+----------------------------------------------------------------------------------------|
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|---------------+-------------------------+----------------------------------------------------------------------------------------|
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| ~mo_vgl~ | ~[5][elec_num][mo_num]~ | Value, gradients, Laplacian of the MOs at electron positions |
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| ~mo_vgl~ | ~[5][elec_num][mo_num]~ | Value, gradients, Laplacian of the MOs at electron positions |
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| ~mo_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at electron positions |
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| ~mo_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at electron positions |
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|---------------+-----------------------------------+----------------------------------------------------------------------------------------|
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|---------------+-------------------------+----------------------------------------------------------------------------------------|
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** Data structure
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** Data structure
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@ -452,7 +452,6 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
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integer*8 , intent(in) :: elec_num
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integer*8 , intent(in) :: elec_num
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double precision , intent(in) :: ao_vgl(ao_num,elec_num,5)
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double precision , intent(in) :: ao_vgl(ao_num,elec_num,5)
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double precision , intent(in) :: coef_normalized(mo_num,ao_num)
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double precision , intent(in) :: coef_normalized(mo_num,ao_num)
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double precision , intent(out) :: mo_vgl(mo_num,elec_num,5)
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double precision , intent(out) :: mo_vgl(mo_num,elec_num,5)
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logical*8 :: TransA, TransB
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logical*8 :: TransA, TransB
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double precision,dimension(:,:),allocatable :: mo_vgl_big
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double precision,dimension(:,:),allocatable :: mo_vgl_big
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