LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-30 23:25:39 +01:00
Code Releases Activity

added other transposed gradients of AOs

Browse Source
This commit is contained in:
Emmanuel Giner 2021-06-11 16:19:32 +02:00
parent ca2b58b495
commit b75ee98597
1 changed files with 19 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

19
src/dft_utils_in_r/ao_in_r.irp.f
View File

@ -139,3 +139,22 @@
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp_3, (3,n_points_final_grid,ao_num)]
implicit none
BEGIN_DOC
! Transposed gradients
!
END_DOC
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_3(m,i,j) = aos_grad_in_r_array(j,i,m)
enddo
enddo
enddo
END_PROVIDER