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Optimized 1rdm
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@ -1,6 +1,6 @@
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! -*- F90 -*-
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BEGIN_PROVIDER [logical, bavard]
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bavard=.true.
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bavard=.false.
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! bavard=.false.
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END_PROVIDER
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@ -1,72 +1,19 @@
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use bitmasks
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BEGIN_PROVIDER [real*8, D0tu, (n_act_orb,n_act_orb) ]
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BEGIN_DOC
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! the first-order density matrix in the basis of the starting MOs
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! matrices are state averaged
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!
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! we use the spin-free generators of mono-excitations
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! E_pq destroys q and creates p
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! D_pq = <0|E_pq|0> = D_qp
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!
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END_DOC
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implicit none
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integer :: t,u,v,x,mu,nu,istate,ispin,jspin,ihole,ipart,jhole,jpart
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integer :: ierr
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integer(bit_kind) :: det_mu(N_int,2)
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integer(bit_kind) :: det_mu_ex(N_int,2)
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integer(bit_kind) :: det_mu_ex1(N_int,2)
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integer(bit_kind) :: det_mu_ex2(N_int,2)
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real*8 :: phase1,phase2,term
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integer :: nu1,nu2
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integer :: ierr1,ierr2
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real*8 :: cI_mu(N_states)
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BEGIN_DOC
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! the first-order density matrix in the basis of the starting MOs.
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! matrix is state averaged.
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END_DOC
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integer :: t,u
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if (bavard) then
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write(6,*) ' providing density matrix D0'
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endif
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D0tu = 0.d0
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! first loop: we apply E_tu, once for D_tu, once for -P_tvvu
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do mu=1,n_det
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call det_extract(det_mu,mu,N_int)
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do istate=1,n_states
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cI_mu(istate)=psi_coef(mu,istate)
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end do
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do u=1,n_act_orb
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do t=1,n_act_orb
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ipart=list_act(t)
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do u=1,n_act_orb
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ihole=list_act(u)
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! apply E_tu
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call det_copy(det_mu,det_mu_ex1,N_int)
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call det_copy(det_mu,det_mu_ex2,N_int)
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call do_spinfree_mono_excitation(det_mu,det_mu_ex1 &
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,det_mu_ex2,nu1,nu2,ihole,ipart,phase1,phase2,ierr1,ierr2)
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! det_mu_ex1 is in the list
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if (nu1.ne.-1) then
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do istate=1,n_states
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term=cI_mu(istate)*psi_coef(nu1,istate)*phase1
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D0tu(t,u)+=term
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end do
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end if
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! det_mu_ex2 is in the list
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if (nu2.ne.-1) then
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do istate=1,n_states
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term=cI_mu(istate)*psi_coef(nu2,istate)*phase2
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D0tu(t,u)+=term
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end do
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end if
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end do
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end do
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end do
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! we average by just dividing by the number of states
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do x=1,n_act_orb
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do v=1,n_act_orb
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D0tu(v,x)*=1.0D0/dble(N_states)
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end do
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end do
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D0tu(t,u) = one_e_dm_mo_alpha_average( list_act(t), list_act(u) ) + &
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one_e_dm_mo_beta_average ( list_act(t), list_act(u) )
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enddo
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enddo
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END_PROVIDER
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@ -31,6 +31,8 @@ subroutine do_signed_mono_excitation(key1,key2,nu,ihole,ipart, &
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! get the number in the list
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found=.false.
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nu=0
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!TODO BOTTLENECK
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do while (.not.found)
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nu+=1
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if (nu.gt.N_det) then
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@ -50,13 +52,6 @@ subroutine do_signed_mono_excitation(key1,key2,nu,ihole,ipart, &
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end do
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end if
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end do
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! if (found) then
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! if (nu.eq.-1) then
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! write(6,*) ' image not found in the list, thus nu = ',nu
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! else
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! write(6,*) ' found in the list as No ',nu,' phase = ',phase
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! end if
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! end if
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end if
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!
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! we found the new string, the phase, and possibly the number in the list
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