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change to mulliken ordering when dumping ao ints

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This commit is contained in:
Kevin Gasperich 2022-09-28 11:21:01 -05:00
parent 4b4235d161
commit 7486367048
1 changed files with 11 additions and 11 deletions
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22
src/utils_complex/dump_ao_2e_cplx.irp.f
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@ -16,20 +16,20 @@ subroutine run
do l=1,ao_num do l=1,ao_num
tmp_cmplx = get_ao_two_e_integral_complex(i,j,k,l,ao_integrals_map,ao_integrals_map_2) tmp_cmplx = get_ao_two_e_integral_complex(i,j,k,l,ao_integrals_map,ao_integrals_map_2)
if (cdabs(tmp_cmplx) .gt. 1E-10) then if (cdabs(tmp_cmplx) .gt. 1E-10) then
print'(4(I4),2(E23.15))',i,j,k,l,tmp_cmplx print'(4(I4),2(E23.15))',i,k,j,l,tmp_cmplx
endif endif
enddo enddo
enddo enddo
enddo enddo
enddo enddo
print*,'map1' !print*,'map1'
do i=0,ao_integrals_map%map_size !do i=0,ao_integrals_map%map_size
print*,i,ao_integrals_map%map(i)%value(:) ! print*,i,ao_integrals_map%map(i)%value(:)
print*,i,ao_integrals_map%map(i)%key(:) ! print*,i,ao_integrals_map%map(i)%key(:)
enddo !enddo
print*,'map2' !print*,'map2'
do i=0,ao_integrals_map_2%map_size !do i=0,ao_integrals_map_2%map_size
print*,i,ao_integrals_map_2%map(i)%value(:) ! print*,i,ao_integrals_map_2%map(i)%value(:)
print*,i,ao_integrals_map_2%map(i)%key(:) ! print*,i,ao_integrals_map_2%map(i)%key(:)
enddo !enddo
end end