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Corrected merge. #41

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v1j4y 2021-10-11 23:15:11 +02:00
parent db7ceaddba
commit 5a875cbd2e
1 changed files with 4 additions and 5 deletions
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org/qmckl_mo.org
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@ -85,11 +85,11 @@ int main() {
Computed data:
|---------------+-----------------------------------+----------------------------------------------------------------------------------------|
|---------------+-----------------------------------+----------------------------------------------------------------------------------------|
|---------------+-------------------------+----------------------------------------------------------------------------------------|
|---------------+-------------------------+----------------------------------------------------------------------------------------|
| ~mo_vgl~ | ~[5][elec_num][mo_num]~ | Value, gradients, Laplacian of the MOs at electron positions |
| ~mo_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at electron positions |
|---------------+-----------------------------------+----------------------------------------------------------------------------------------|
|---------------+-------------------------+----------------------------------------------------------------------------------------|
** Data structure
@ -452,7 +452,6 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
integer*8 , intent(in) :: elec_num
double precision , intent(in) :: ao_vgl(ao_num,elec_num,5)
double precision , intent(in) :: coef_normalized(mo_num,ao_num)
double precision , intent(out) :: mo_vgl(mo_num,elec_num,5)
logical*8 :: TransA, TransB
double precision,dimension(:,:),allocatable :: mo_vgl_big