PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 20:34:58 +01:00
Code Releases Activity

minor changes

Browse Source
This commit is contained in:
Emmanuel Giner 2020-10-28 11:24:32 +01:00
parent c545098af0
commit 2c33bca408
1 changed files with 14 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

14
src/dft_utils_in_r/ao_in_r.irp.f
View File

@ -120,4 +120,18 @@
!$OMP END PARALLEL DO
END_PROVIDER
BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp_bis, (n_points_final_grid,ao_num,3)]
implicit none
integer :: i,j,m
double precision :: aos_array(ao_num), r(3)
double precision :: aos_grad_array(3,ao_num)
do m = 1, 3
do j = 1, ao_num
do i = 1, n_points_final_grid
aos_grad_in_r_array_transp_bis(i,j,m) = aos_grad_in_r_array(j,i,m)
enddo
enddo
enddo
END_PROVIDER