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89 lines
2.9 KiB
Fortran
89 lines
2.9 KiB
Fortran
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subroutine four_idx_novvvv_old
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use map_module
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use bitmasks
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implicit none
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BEGIN_DOC
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! Retransform MO integrals for next CAS-SCF step
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END_DOC
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integer(bit_kind) :: mask_ijkl(N_int,4)
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integer(bit_kind) :: mask_ijk(N_int,3)
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print*,'Using partial transformation'
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print*,'It will not transform all integrals with at least 3 indices within the virtuals'
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integer :: i,j,k,l
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I I I !!!!!!!!!!!!!!!!!!!!
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! (core+inact+act) ^ 4
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! <ii|ii>
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print*, ''
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print*, '<ii|ii>'
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do i = 1,N_int
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mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
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mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1)
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mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1)
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mask_ijkl(i,4) = core_inact_act_bitmask_4(i,1)
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enddo
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call add_integrals_to_map(mask_ijkl)
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I V V !!!!!!!!!!!!!!!!!!!!
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! (core+inact+act) ^ 2 (virt) ^2
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! <iv|iv> = J_iv
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print*, ''
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print*, '<iv|iv>'
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do i = 1,N_int
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mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
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mask_ijkl(i,2) = virt_bitmask(i,1)
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mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1)
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mask_ijkl(i,4) = virt_bitmask(i,1)
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enddo
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call add_integrals_to_map(mask_ijkl)
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! (core+inact+act) ^ 2 (virt) ^2
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! <ii|vv> = (iv|iv)
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print*, ''
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print*, '<ii|vv>'
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do i = 1,N_int
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mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
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mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1)
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mask_ijkl(i,3) = virt_bitmask(i,1)
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mask_ijkl(i,4) = virt_bitmask(i,1)
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enddo
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call add_integrals_to_map(mask_ijkl)
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! V V V !!!!!!!!!!!!!!!!!!!!!!!
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! if(.not.no_vvv_integrals)then
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print*, ''
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print*, '<rv|sv> and <rv|vs>'
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do i = 1,N_int
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mask_ijk(i,1) = virt_bitmask(i,1)
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mask_ijk(i,2) = virt_bitmask(i,1)
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mask_ijk(i,3) = virt_bitmask(i,1)
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enddo
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call add_integrals_to_map_three_indices(mask_ijk)
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! endif
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I I V !!!!!!!!!!!!!!!!!!!!
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! (core+inact+act) ^ 3 (virt) ^1
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! <iv|ii>
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print*, ''
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print*, '<iv|ii>'
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do i = 1,N_int
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mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
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mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1)
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mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1)
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mask_ijkl(i,4) = virt_bitmask(i,1)
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enddo
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call add_integrals_to_map(mask_ijkl)
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I V V V !!!!!!!!!!!!!!!!!!!!
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! (core+inact+act) ^ 1 (virt) ^3
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! <iv|vv>
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! if(.not.no_ivvv_integrals)then
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print*, ''
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print*, '<iv|vv>'
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do i = 1,N_int
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mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
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mask_ijkl(i,2) = virt_bitmask(i,1)
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mask_ijkl(i,3) = virt_bitmask(i,1)
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mask_ijkl(i,4) = virt_bitmask(i,1)
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enddo
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call add_integrals_to_map_no_exit_34(mask_ijkl)
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end
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