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Revert 4idx

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This commit is contained in:
Anthony Scemama 2017-12-08 16:17:54 +01:00
parent ad58d8c55d
commit f93cfb8a6f
2 changed files with 19 additions and 8 deletions
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13
plugins/Properties/print_hcc.irp.f
View File

@ -2,5 +2,16 @@ program print_hcc_main
implicit none implicit none
read_wf = .True. read_wf = .True.
touch read_wf touch read_wf
call print_hcc ! call print_hcc
call routine
end end
subroutine routine
implicit none
integer :: i
do i = 1, mo_tot_num
write(*,'(1000(F16.10,X))')one_body_dm_mo_beta(i,:,1)
enddo
end

14
src/Integrals_Bielec/mo_bi_integrals.irp.f
View File

@ -124,16 +124,16 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ]
else else
! call add_integrals_to_map(full_ijkl_bitmask_4) ! call add_integrals_to_map(full_ijkl_bitmask_4)
call four_index_transform_zmq(ao_integrals_map,mo_integrals_map, & ! call four_index_transform_zmq(ao_integrals_map,mo_integrals_map, &
mo_coef, size(mo_coef,1), &
1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num)
!
! call four_index_transform_block(ao_integrals_map,mo_integrals_map, &
! mo_coef, size(mo_coef,1), & ! mo_coef, size(mo_coef,1), &
! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, & ! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
! 1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num) ! 1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num)
!
call four_index_transform_block(ao_integrals_map,mo_integrals_map, &
mo_coef, size(mo_coef,1), &
1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num)
! call four_index_transform(ao_integrals_map,mo_integrals_map, & ! call four_index_transform(ao_integrals_map,mo_integrals_map, &
! mo_coef, size(mo_coef,1), & ! mo_coef, size(mo_coef,1), &
! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, & ! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &