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program print_two_rdm
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implicit none
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integer :: i,j,k,l
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read_wf = .True.
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TOUCH read_wf
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double precision, parameter :: thr = 1.d-15
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double precision :: accu,twodm
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accu = 0.d0
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do i=1,n_act_orb
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do j=1,n_act_orb
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do k=1,n_act_orb
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do l=1,n_act_orb
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twodm = coussin_peter_two_rdm_mo(list_act(i),list_act(j),list_act(k),list_act(l))
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if(dabs(twodm - P0tuvx(i,j,k,l)).gt.thr)then
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print*,''
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print*,'sum'
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write(*,'(3X,4(I2,X),3(F16.13,X))'), i, j, k, l, twodm,P0tuvx(i,j,k,l),dabs(twodm - P0tuvx(i,j,k,l))
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print*,''
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endif
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accu += dabs(twodm - P0tuvx(i,j,k,l))
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enddo
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enddo
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enddo
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enddo
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print*,'accu = ',accu
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print*,'<accu> ',accu / dble(mo_num**4)
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end
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@ -1,29 +1,3 @@
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BEGIN_PROVIDER [double precision, coussin_peter_two_rdm_mo, (mo_num,mo_num,mo_num,mo_num)]
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implicit none
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BEGIN_DOC
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! coussin_peter_two_rdm_mo(i,j,k,l) = the two rdm that peter wants for his CASSCF
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END_DOC
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integer :: i,j,k,l, istate
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coussin_peter_two_rdm_mo = 0.d0
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do istate=1,N_states
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do l = 1, mo_num
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do k = 1, mo_num
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do j = 1, mo_num
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do i = 1, mo_num
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coussin_peter_two_rdm_mo(i,j,k,l) = &
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state_average_weight(istate) * &
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( two_rdm_alpha_beta_mo(i,j,k,l,istate) + &
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two_rdm_alpha_alpha_mo(i,j,k,l,istate)+ &
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two_rdm_beta_beta_mo(i,j,k,l,istate) )
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enddo
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, two_rdm_alpha_beta_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
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&BEGIN_PROVIDER [double precision, two_rdm_alpha_alpha_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
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&BEGIN_PROVIDER [double precision, two_rdm_beta_beta_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
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