scemama/qp_plugins_scemama
1
0
Fork 0
mirror of https://gitlab.com/scemama/qp_plugins_scemama.git synced 2024-10-05 07:45:59 +02:00
Code Issues Releases Wiki Activity

Unique integrals

Browse Source
This commit is contained in:
Michel Caffarel 2020-03-24 09:11:56 +01:00
parent 5e6654cb9a
commit 70336a8e2d
1 changed files with 5 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

7
devel/import_integrals/export_integrals_ao.irp.f
View File

@ -72,14 +72,17 @@ subroutine run
close(iunit)
iunit = getunitandopen('W.qp','w')
do l=1,ao_num
do k=1,ao_num
do j=1,ao_num
do i=1,ao_num
do j=l,ao_num
do i=k,ao_num
if (i>=j) then
integral = get_ao_two_e_integral(i,j,k,l,ao_integrals_map)
if (integral /= 0.d0) then
write (iunit,'(4(I5,2X),E22.15)') i,j,k,l, integral
endif
endif
enddo
enddo
enddo