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Using fast 2RDM s
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@ -29,7 +29,9 @@ BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
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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 :: t,u,v,x
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integer :: tt,uu,vv,xx
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integer :: mu,nu,istate,ispin,jspin,ihole,ipart,jhole,jpart
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integer :: ierr
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real*8 :: phase1,phase11,phase12,phase2,phase21,phase22
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integer :: nu1,nu2,nu11,nu12,nu21,nu22
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@ -43,125 +45,25 @@ BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
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write(6,*) ' providing density matrix P0'
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endif
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P0tuvx = 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 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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! and we fill P0_tvvu
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do v=1,n_act_orb
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P0tuvx(t,v,v,u)-=term
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end do
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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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do v=1,n_act_orb
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P0tuvx(t,v,v,u)-=term
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end do
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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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! now we do the double excitation E_tu E_vx |0>
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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 v=1,n_act_orb
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ipart=list_act(v)
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do x=1,n_act_orb
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ihole=list_act(x)
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! apply E_vx
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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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! we apply E_tu to the first resultant determinant, thus E_tu E_vx |0>
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if (ierr1.eq.1) then
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do t=1,n_act_orb
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jpart=list_act(t)
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do u=1,n_act_orb
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jhole=list_act(u)
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call det_copy(det_mu_ex1,det_mu_ex11,N_int)
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call det_copy(det_mu_ex1,det_mu_ex12,N_int)
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call do_spinfree_mono_excitation(det_mu_ex1,det_mu_ex11&
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,det_mu_ex12,nu11,nu12,jhole,jpart,phase11,phase12,ierr11,ierr12)
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if (nu11.ne.-1) then
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do istate=1,n_states
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P0tuvx(t,u,v,x)+=cI_mu(istate)*psi_coef(nu11,istate)&
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*phase11*phase1
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end do
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end if
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if (nu12.ne.-1) then
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do istate=1,n_states
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P0tuvx(t,u,v,x)+=cI_mu(istate)*psi_coef(nu12,istate)&
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*phase12*phase1
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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 if
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! we apply E_tu to the second resultant determinant
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if (ierr2.eq.1) then
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do t=1,n_act_orb
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jpart=list_act(t)
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do u=1,n_act_orb
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jhole=list_act(u)
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call det_copy(det_mu_ex2,det_mu_ex21,N_int)
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call det_copy(det_mu_ex2,det_mu_ex22,N_int)
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call do_spinfree_mono_excitation(det_mu_ex2,det_mu_ex21&
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,det_mu_ex22,nu21,nu22,jhole,jpart,phase21,phase22,ierr21,ierr22)
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if (nu21.ne.-1) then
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do istate=1,n_states
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P0tuvx(t,u,v,x)+=cI_mu(istate)*psi_coef(nu21,istate)&
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*phase21*phase2
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end do
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end if
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if (nu22.ne.-1) then
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do istate=1,n_states
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P0tuvx(t,u,v,x)+=cI_mu(istate)*psi_coef(nu22,istate)&
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*phase22*phase2
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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 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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do u=1,n_act_orb
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do t=1,n_act_orb
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P0tuvx(t,u,v,x)*=0.5D0/dble(N_states)
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end do
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end do
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end do
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end do
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P0tuvx= 0.d0
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do istate=1,N_states
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do x = 1, n_act_orb
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xx = list_act(x)
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do v = 1, n_act_orb
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vv = list_act(v)
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do u = 1, n_act_orb
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uu = list_act(u)
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do t = 1, n_act_orb
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tt = list_act(t)
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P0tuvx(t,u,v,x) = &
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state_average_weight(istate) * &
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( two_rdm_alpha_beta_mo (tt,uu,vv,xx,istate) + &
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two_rdm_alpha_alpha_mo(tt,uu,vv,xx,istate) + &
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two_rdm_beta_beta_mo (tt,uu,vv,xx,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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@ -8,11 +8,11 @@ program print_two_rdm
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double precision :: accu,twodm
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accu = 0.d0
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do i=1,mo_num
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do j=1,mo_num
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do k=1,mo_num
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do l=1,mo_num
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twodm = coussin_peter_two_rdm_mo(i,j,k,l,1)
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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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@ -1,23 +1,27 @@
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BEGIN_PROVIDER [double precision, coussin_peter_two_rdm_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
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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
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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,:) = 0.5d0 * (two_rdm_alpha_beta_mo(i,j,k,l,:) + two_rdm_alpha_beta_mo(i,j,k,l,:)) &
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+ two_rdm_alpha_alpha_mo(i,j,k,l,:) &
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+ two_rdm_beta_beta_mo(i,j,k,l,:)
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enddo
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enddo
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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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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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