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Unique integrals

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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
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7
devel/import_integrals/export_integrals_ao.irp.f
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@ -72,14 +72,17 @@ subroutine run
close(iunit) close(iunit)
iunit = getunitandopen('W.qp','w') iunit = getunitandopen('W.qp','w')
do l=1,ao_num do l=1,ao_num
do k=1,ao_num do k=1,ao_num
do j=1,ao_num do j=l,ao_num
do i=1,ao_num do i=k,ao_num
if (i>=j) then
integral = get_ao_two_e_integral(i,j,k,l,ao_integrals_map) integral = get_ao_two_e_integral(i,j,k,l,ao_integrals_map)
if (integral /= 0.d0) then if (integral /= 0.d0) then
write (iunit,'(4(I5,2X),E22.15)') i,j,k,l, integral write (iunit,'(4(I5,2X),E22.15)') i,j,k,l, integral
endif endif
endif
enddo enddo
enddo enddo
enddo enddo