From 7486367048d0031e148e6a77a8d9e63c8c37086b Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Wed, 28 Sep 2022 11:21:01 -0500 Subject: [PATCH] change to mulliken ordering when dumping ao ints --- src/utils_complex/dump_ao_2e_cplx.irp.f | 22 +++++++++++----------- 1 file changed, 11 insertions(+), 11 deletions(-) diff --git a/src/utils_complex/dump_ao_2e_cplx.irp.f b/src/utils_complex/dump_ao_2e_cplx.irp.f index 63d81914..ea36b876 100644 --- a/src/utils_complex/dump_ao_2e_cplx.irp.f +++ b/src/utils_complex/dump_ao_2e_cplx.irp.f @@ -16,20 +16,20 @@ subroutine run do l=1,ao_num 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 - 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 enddo enddo enddo enddo - print*,'map1' - do i=0,ao_integrals_map%map_size - print*,i,ao_integrals_map%map(i)%value(:) - print*,i,ao_integrals_map%map(i)%key(:) - enddo - print*,'map2' - 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)%key(:) - enddo + !print*,'map1' + !do i=0,ao_integrals_map%map_size + ! print*,i,ao_integrals_map%map(i)%value(:) + ! print*,i,ao_integrals_map%map(i)%key(:) + !enddo + !print*,'map2' + !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)%key(:) + !enddo end