PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-26 15:12:19 +02:00
Code Releases Activity

added some gradients of mos transposed

Browse Source
This commit is contained in:
Emmanuel Giner 2021-06-18 15:16:59 +02:00
parent b75ee98597
commit 181636e8a5
1 changed files with 20 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

20
src/dft_utils_in_r/mo_in_r.irp.f
View File

@ -161,3 +161,23 @@
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, mos_grad_in_r_array_transp_3, (3,n_points_final_grid,mo_num)]
implicit none
BEGIN_DOC
! Transposed gradients
!
END_DOC
integer :: i,j,m
double precision :: mos_array(mo_num), r(3)
double precision :: mos_grad_array(3,mo_num)
do m = 1, 3
do j = 1, mo_num
do i = 1, n_points_final_grid
mos_grad_in_r_array_transp_3(m,i,j) = mos_grad_in_r_array(j,i,m)
enddo
enddo
enddo
END_PROVIDER