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9bb66d5b3a
@ -141,10 +141,6 @@ END_PROVIDER
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n_act_orb_tmp = 0
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n_virt_orb_tmp = 0
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n_del_orb_tmp = 0
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core_bitmask = 0_bit_kind
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inact_bitmask = 0_bit_kind
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act_bitmask = 0_bit_kind
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virt_bitmask = 0_bit_kind
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do i = 1, mo_num
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if(mo_class(i) == 'Core')then
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n_core_orb_tmp += 1
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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=.true.
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! bavard=.false.
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END_PROVIDER
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@ -4,8 +4,7 @@ program casscf
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! TODO : Put the documentation of the program here
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END_DOC
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no_vvvv_integrals = .True.
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pt2_max = 0.02
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SOFT_TOUCH no_vvvv_integrals pt2_max
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SOFT_TOUCH no_vvvv_integrals
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call run
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end
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@ -20,7 +19,8 @@ subroutine run
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mo_label = "MCSCF"
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iteration = 1
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do while (.not.converged)
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call run_stochastic_cipsi
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call run_cipsi
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energy_old = energy
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energy = eone+etwo+ecore
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@ -30,19 +30,14 @@ subroutine run
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call write_double(6,energy_improvement, 'Predicted energy improvement')
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converged = dabs(energy_improvement) < thresh_scf
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pt2_max = dabs(energy_improvement / pt2_relative_error)
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mo_coef = NewOrbs
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call save_mos
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call map_deinit(mo_integrals_map)
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N_det = 1
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iteration += 1
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N_det = N_det/2
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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read_wf = .True.
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FREE mo_integrals_map mo_two_e_integrals_in_map
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SOFT_TOUCH mo_coef N_det pt2_max psi_det psi_coef
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FREE mo_integrals_map mo_two_e_integrals_in_map psi_det psi_coef
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SOFT_TOUCH mo_coef N_det
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enddo
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end
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@ -29,9 +29,7 @@ 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
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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 :: t,u,v,x,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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@ -45,25 +43,125 @@ 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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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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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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END_PROVIDER
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@ -25,7 +25,7 @@ BEGIN_PROVIDER [real*8, SXmatrix, (nMonoEx+1,nMonoEx+1)]
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end do
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if (bavard) then
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do i=2,nMonoEx
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do i=2,nMonoEx+1
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write(6,*) ' diagonal of the Hessian : ',i,hessmat2(i,i)
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end do
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end if
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@ -77,14 +77,14 @@ END_PROVIDER
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energy_improvement = SXeigenval(best_vector)
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c0=SXeigenvec(1,best_vector)
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if (bavard) then
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write(6,*) ' SXdiag : eigenvalue for best overlap with '
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write(6,*) ' previous orbitals = ',SXeigenval(best_vector)
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write(6,*) ' weight of the 1st element ',c0
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endif
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c0=SXeigenvec(1,best_vector)
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do i=1,nMonoEx+1
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SXvector(i)=SXeigenvec(i,best_vector)/c0
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end do
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30
src/casscf/test_two_rdm.irp.f
Normal file
30
src/casscf/test_two_rdm.irp.f
Normal file
@ -0,0 +1,30 @@
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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,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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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)
|
||||
|
||||
end
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||||
@ -13,7 +13,6 @@ subroutine run_cipsi
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||||
rss = memory_of_double(N_states)*4.d0
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||||
call check_mem(rss,irp_here)
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||||
|
||||
N_iter = 1
|
||||
allocate (pt2(N_states), zeros(N_states), rpt2(N_states), norm(N_states), variance(N_states))
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||||
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||||
double precision :: hf_energy_ref
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||||
|
||||
@ -135,7 +135,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
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||||
PROVIDE psi_occ_pattern_hii det_to_occ_pattern
|
||||
endif
|
||||
|
||||
if (N_det <= max(4,N_states)) then
|
||||
if (N_det < max(4,N_states)) then
|
||||
pt2=0.d0
|
||||
variance=0.d0
|
||||
norm=0.d0
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||||
@ -719,15 +719,6 @@ END_PROVIDER
|
||||
|
||||
double precision :: rss
|
||||
double precision, external :: memory_of_double, memory_of_int
|
||||
if (N_det_generators == 1) then
|
||||
pt2_w = 1.d0
|
||||
pt2_cw = 1.d0
|
||||
pt2_W_T = 1.d0
|
||||
pt2_u_0 = 1.d0
|
||||
pt2_n_0 = 1
|
||||
return
|
||||
endif
|
||||
|
||||
rss = memory_of_double(2*N_det_generators+1)
|
||||
call check_mem(rss,irp_here)
|
||||
|
||||
@ -763,7 +754,7 @@ END_PROVIDER
|
||||
end if
|
||||
pt2_n_0(1) += 1
|
||||
if(N_det_generators - pt2_n_0(1) < pt2_minDetInFirstTeeth * pt2_N_teeth) then
|
||||
print *, "teeth building failed"
|
||||
stop "teeth building failed"
|
||||
end if
|
||||
end do
|
||||
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
||||
|
||||
@ -12,7 +12,6 @@ subroutine run_stochastic_cipsi
|
||||
double precision, external :: memory_of_double
|
||||
PROVIDE H_apply_buffer_allocated N_generators_bitmask
|
||||
|
||||
N_iter = 1
|
||||
threshold_generators = 1.d0
|
||||
SOFT_TOUCH threshold_generators
|
||||
|
||||
|
||||
@ -55,7 +55,6 @@ END_PROVIDER
|
||||
nongen(inongen) = i
|
||||
endif
|
||||
enddo
|
||||
ASSERT (m == N_det_generators)
|
||||
|
||||
psi_det_sorted_gen(:,:,:N_det_generators) = psi_det_generators(:,:,:N_det_generators)
|
||||
psi_coef_sorted_gen(:N_det_generators, :) = psi_coef_generators(:N_det_generators, :)
|
||||
|
||||
@ -2,7 +2,5 @@
|
||||
two_body_rdm
|
||||
============
|
||||
|
||||
Contains the two rdms $\alpha\alpha$, $\beta\beta$ and $\alpha\beta$ stored as
|
||||
maps, with pysicists notation, consistent with the two-electron integrals in the
|
||||
MO basis.
|
||||
Contains the two rdms (aa,bb,ab) stored as plain arrays
|
||||
|
||||
|
||||
@ -1,442 +1,443 @@
|
||||
subroutine all_two_rdm_dm_nstates_openmp(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_0,N_st,sze)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
||||
!
|
||||
! Assumes that the determinants are in psi_det
|
||||
!
|
||||
! istart, iend, ishift, istep are used in ZMQ parallelization.
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze
|
||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||
double precision, intent(inout) :: big_array_aa(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(inout) :: big_array_bb(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(inout) :: big_array_ab(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(inout) :: u_0(sze,N_st)
|
||||
integer :: k
|
||||
double precision, allocatable :: u_t(:,:)
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
|
||||
allocate(u_t(N_st,N_det))
|
||||
do k=1,N_st
|
||||
call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
|
||||
enddo
|
||||
call dtranspose( &
|
||||
u_0, &
|
||||
size(u_0, 1), &
|
||||
u_t, &
|
||||
size(u_t, 1), &
|
||||
N_det, N_st)
|
||||
|
||||
call all_two_rdm_dm_nstates_openmp_work(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,1,N_det,0,1)
|
||||
deallocate(u_t)
|
||||
|
||||
do k=1,N_st
|
||||
call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine all_two_rdm_dm_nstates_openmp_work(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes two-rdm
|
||||
!
|
||||
! Default should be 1,N_det,0,1
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
|
||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||
double precision, intent(inout) :: big_array_aa(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(inout) :: big_array_bb(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(inout) :: big_array_ab(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(in) :: u_t(N_st,N_det)
|
||||
|
||||
|
||||
PROVIDE N_int
|
||||
|
||||
select case (N_int)
|
||||
case (1)
|
||||
call all_two_rdm_dm_nstates_openmp_work_1(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (2)
|
||||
call all_two_rdm_dm_nstates_openmp_work_2(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (3)
|
||||
call all_two_rdm_dm_nstates_openmp_work_3(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (4)
|
||||
call all_two_rdm_dm_nstates_openmp_work_4(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case default
|
||||
call all_two_rdm_dm_nstates_openmp_work_N_int(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
end select
|
||||
end
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
|
||||
|
||||
subroutine all_two_rdm_dm_nstates_openmp(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_0,N_st,sze)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
||||
!
|
||||
! Assumes that the determinants are in psi_det
|
||||
!
|
||||
! istart, iend, ishift, istep are used in ZMQ parallelization.
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze
|
||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||
double precision, intent(inout) :: big_array_aa(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(inout) :: big_array_bb(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(inout) :: big_array_ab(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(inout) :: u_0(sze,N_st)
|
||||
integer :: k
|
||||
double precision, allocatable :: u_t(:,:)
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
|
||||
allocate(u_t(N_st,N_det))
|
||||
do k=1,N_st
|
||||
call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
|
||||
enddo
|
||||
call dtranspose( &
|
||||
u_0, &
|
||||
size(u_0, 1), &
|
||||
u_t, &
|
||||
size(u_t, 1), &
|
||||
N_det, N_st)
|
||||
|
||||
call all_two_rdm_dm_nstates_openmp_work(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,1,N_det,0,1)
|
||||
deallocate(u_t)
|
||||
|
||||
do k=1,N_st
|
||||
call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine all_two_rdm_dm_nstates_openmp_work(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes two-rdm
|
||||
!
|
||||
! Default should be 1,N_det,0,1
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
|
||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||
double precision, intent(inout) :: big_array_aa(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(inout) :: big_array_bb(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(inout) :: big_array_ab(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(in) :: u_t(N_st,N_det)
|
||||
|
||||
|
||||
PROVIDE N_int
|
||||
|
||||
select case (N_int)
|
||||
case (1)
|
||||
call all_two_rdm_dm_nstates_openmp_work_1(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (2)
|
||||
call all_two_rdm_dm_nstates_openmp_work_2(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (3)
|
||||
call all_two_rdm_dm_nstates_openmp_work_3(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (4)
|
||||
call all_two_rdm_dm_nstates_openmp_work_4(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case default
|
||||
call all_two_rdm_dm_nstates_openmp_work_N_int(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
end select
|
||||
end
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
|
||||
subroutine all_two_rdm_dm_nstates_openmp_work_$N_int(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes $v_t = H | u_t \\rangle$ and $s_t = S^2 | u_t \\rangle$
|
||||
!
|
||||
! Default should be 1,N_det,0,1
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
|
||||
double precision, intent(in) :: u_t(N_st,N_det)
|
||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||
double precision, intent(inout) :: big_array_aa(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(inout) :: big_array_bb(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(inout) :: big_array_ab(dim1,dim2,dim3,dim4,N_states)
|
||||
|
||||
integer :: i,j,k,l
|
||||
integer :: k_a, k_b, l_a, l_b, m_a, m_b
|
||||
integer :: istate
|
||||
integer :: krow, kcol, krow_b, kcol_b
|
||||
integer :: lrow, lcol
|
||||
integer :: mrow, mcol
|
||||
integer(bit_kind) :: spindet($N_int)
|
||||
integer(bit_kind) :: tmp_det($N_int,2)
|
||||
integer(bit_kind) :: tmp_det2($N_int,2)
|
||||
integer(bit_kind) :: tmp_det3($N_int,2)
|
||||
integer(bit_kind), allocatable :: buffer(:,:)
|
||||
integer :: n_doubles
|
||||
integer, allocatable :: doubles(:)
|
||||
integer, allocatable :: singles_a(:)
|
||||
integer, allocatable :: singles_b(:)
|
||||
integer, allocatable :: idx(:), idx0(:)
|
||||
integer :: maxab, n_singles_a, n_singles_b, kcol_prev
|
||||
integer*8 :: k8
|
||||
|
||||
maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
|
||||
allocate(idx0(maxab))
|
||||
|
||||
do i=1,maxab
|
||||
idx0(i) = i
|
||||
enddo
|
||||
|
||||
! Prepare the array of all alpha single excitations
|
||||
! -------------------------------------------------
|
||||
|
||||
PROVIDE N_int nthreads_davidson
|
||||
!!$OMP PARALLEL DEFAULT(NONE) NUM_THREADS(nthreads_davidson) &
|
||||
! !$OMP SHARED(psi_bilinear_matrix_rows, N_det, &
|
||||
! !$OMP psi_bilinear_matrix_columns, &
|
||||
! !$OMP psi_det_alpha_unique, psi_det_beta_unique,&
|
||||
! !$OMP n_det_alpha_unique, n_det_beta_unique, N_int,&
|
||||
! !$OMP psi_bilinear_matrix_transp_rows, &
|
||||
! !$OMP psi_bilinear_matrix_transp_columns, &
|
||||
! !$OMP psi_bilinear_matrix_transp_order, N_st, &
|
||||
! !$OMP psi_bilinear_matrix_order_transp_reverse, &
|
||||
! !$OMP psi_bilinear_matrix_columns_loc, &
|
||||
! !$OMP psi_bilinear_matrix_transp_rows_loc, &
|
||||
! !$OMP istart, iend, istep, irp_here, v_t, s_t, &
|
||||
! !$OMP ishift, idx0, u_t, maxab) &
|
||||
! !$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i,&
|
||||
! !$OMP lcol, lrow, l_a, l_b, &
|
||||
! !$OMP buffer, doubles, n_doubles, &
|
||||
! !$OMP tmp_det2, idx, l, kcol_prev, &
|
||||
! !$OMP singles_a, n_singles_a, singles_b, &
|
||||
! !$OMP n_singles_b, k8)
|
||||
|
||||
! Alpha/Beta double excitations
|
||||
! =============================
|
||||
|
||||
allocate( buffer($N_int,maxab), &
|
||||
singles_a(maxab), &
|
||||
singles_b(maxab), &
|
||||
doubles(maxab), &
|
||||
idx(maxab))
|
||||
|
||||
kcol_prev=-1
|
||||
|
||||
ASSERT (iend <= N_det)
|
||||
ASSERT (istart > 0)
|
||||
ASSERT (istep > 0)
|
||||
|
||||
!!$OMP DO SCHEDULE(dynamic,64)
|
||||
do k_a=istart+ishift,iend,istep
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
ASSERT (krow <= N_det_alpha_unique)
|
||||
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
ASSERT (kcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
if (kcol /= kcol_prev) then
|
||||
call get_all_spin_singles_$N_int( &
|
||||
psi_det_beta_unique, idx0, &
|
||||
tmp_det(1,2), N_det_beta_unique, &
|
||||
singles_b, n_singles_b)
|
||||
endif
|
||||
kcol_prev = kcol
|
||||
|
||||
! Loop over singly excited beta columns
|
||||
! -------------------------------------
|
||||
|
||||
do i=1,n_singles_b
|
||||
lcol = singles_b(i)
|
||||
|
||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique(1:$N_int, lcol)
|
||||
|
||||
l_a = psi_bilinear_matrix_columns_loc(lcol)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - l_a
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
|
||||
ASSERT (l_a <= N_det)
|
||||
idx(j) = l_a
|
||||
l_a = l_a+1
|
||||
enddo
|
||||
j = j-1
|
||||
|
||||
call get_all_spin_singles_$N_int( &
|
||||
buffer, idx, tmp_det(1,1), j, &
|
||||
singles_a, n_singles_a )
|
||||
|
||||
! Loop over alpha singles
|
||||
! -----------------------
|
||||
|
||||
do k = 1,n_singles_a
|
||||
l_a = singles_a(k)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
!call i_H_j_double_alpha_beta(tmp_det,tmp_det2,$N_int,hij)
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
enddo
|
||||
call off_diagonal_double_to_two_rdm_ab_dm(tmp_det,tmp_det2,c_1,c_2,big_array_ab,dim1,dim2,dim3,dim4)
|
||||
enddo
|
||||
|
||||
enddo
|
||||
|
||||
enddo
|
||||
! !$OMP END DO
|
||||
|
||||
! !$OMP DO SCHEDULE(dynamic,64)
|
||||
do k_a=istart+ishift,iend,istep
|
||||
|
||||
|
||||
! Single and double alpha exitations
|
||||
! ===================================
|
||||
|
||||
|
||||
! Initial determinant is at k_a in alpha-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
ASSERT (krow <= N_det_alpha_unique)
|
||||
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
ASSERT (kcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
! Initial determinant is at k_b in beta-major representation
|
||||
! ----------------------------------------------------------------------
|
||||
|
||||
k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
|
||||
ASSERT (k_b <= N_det)
|
||||
|
||||
spindet(1:$N_int) = tmp_det(1:$N_int,1)
|
||||
|
||||
! Loop inside the beta column to gather all the connected alphas
|
||||
lcol = psi_bilinear_matrix_columns(k_a)
|
||||
l_a = psi_bilinear_matrix_columns_loc(lcol)
|
||||
do i=1,N_det_alpha_unique
|
||||
if (l_a > N_det) exit
|
||||
lcol = psi_bilinear_matrix_columns(l_a)
|
||||
if (lcol /= kcol) exit
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
idx(i) = l_a
|
||||
l_a = l_a+1
|
||||
enddo
|
||||
i = i-1
|
||||
|
||||
call get_all_spin_singles_and_doubles_$N_int( &
|
||||
buffer, idx, spindet, i, &
|
||||
singles_a, doubles, n_singles_a, n_doubles )
|
||||
|
||||
! Compute Hij for all alpha singles
|
||||
! ----------------------------------
|
||||
|
||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
do i=1,n_singles_a
|
||||
l_a = singles_a(i)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
do l= 1, N_states
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes $v_t = H | u_t \\rangle$ and $s_t = S^2 | u_t \\rangle$
|
||||
!
|
||||
! Default should be 1,N_det,0,1
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
|
||||
double precision, intent(in) :: u_t(N_st,N_det)
|
||||
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||
double precision, intent(inout) :: big_array_aa(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(inout) :: big_array_bb(dim1,dim2,dim3,dim4,N_states)
|
||||
double precision, intent(inout) :: big_array_ab(dim1,dim2,dim3,dim4,N_states)
|
||||
|
||||
integer :: i,j,k,l
|
||||
integer :: k_a, k_b, l_a, l_b, m_a, m_b
|
||||
integer :: istate
|
||||
integer :: krow, kcol, krow_b, kcol_b
|
||||
integer :: lrow, lcol
|
||||
integer :: mrow, mcol
|
||||
integer(bit_kind) :: spindet($N_int)
|
||||
integer(bit_kind) :: tmp_det($N_int,2)
|
||||
integer(bit_kind) :: tmp_det2($N_int,2)
|
||||
integer(bit_kind) :: tmp_det3($N_int,2)
|
||||
integer(bit_kind), allocatable :: buffer(:,:)
|
||||
integer :: n_doubles
|
||||
integer, allocatable :: doubles(:)
|
||||
integer, allocatable :: singles_a(:)
|
||||
integer, allocatable :: singles_b(:)
|
||||
integer, allocatable :: idx(:), idx0(:)
|
||||
integer :: maxab, n_singles_a, n_singles_b, kcol_prev
|
||||
integer*8 :: k8
|
||||
|
||||
maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
|
||||
allocate(idx0(maxab))
|
||||
|
||||
do i=1,maxab
|
||||
idx0(i) = i
|
||||
enddo
|
||||
|
||||
! Prepare the array of all alpha single excitations
|
||||
! -------------------------------------------------
|
||||
|
||||
PROVIDE N_int nthreads_davidson
|
||||
!!$OMP PARALLEL DEFAULT(NONE) NUM_THREADS(nthreads_davidson) &
|
||||
! !$OMP SHARED(psi_bilinear_matrix_rows, N_det, &
|
||||
! !$OMP psi_bilinear_matrix_columns, &
|
||||
! !$OMP psi_det_alpha_unique, psi_det_beta_unique, &
|
||||
! !$OMP n_det_alpha_unique, n_det_beta_unique, N_int, &
|
||||
! !$OMP psi_bilinear_matrix_transp_rows, &
|
||||
! !$OMP psi_bilinear_matrix_transp_columns, &
|
||||
! !$OMP psi_bilinear_matrix_transp_order, N_st, &
|
||||
! !$OMP psi_bilinear_matrix_order_transp_reverse, &
|
||||
! !$OMP psi_bilinear_matrix_columns_loc, &
|
||||
! !$OMP psi_bilinear_matrix_transp_rows_loc, &
|
||||
! !$OMP istart, iend, istep, irp_here, v_t, s_t, &
|
||||
! !$OMP ishift, idx0, u_t, maxab) &
|
||||
! !$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, &
|
||||
! !$OMP lcol, lrow, l_a, l_b, &
|
||||
! !$OMP buffer, doubles, n_doubles, &
|
||||
! !$OMP tmp_det2, idx, l, kcol_prev, &
|
||||
! !$OMP singles_a, n_singles_a, singles_b, &
|
||||
! !$OMP n_singles_b, k8)
|
||||
|
||||
! Alpha/Beta double excitations
|
||||
! =============================
|
||||
|
||||
allocate( buffer($N_int,maxab), &
|
||||
singles_a(maxab), &
|
||||
singles_b(maxab), &
|
||||
doubles(maxab), &
|
||||
idx(maxab))
|
||||
|
||||
kcol_prev=-1
|
||||
|
||||
ASSERT (iend <= N_det)
|
||||
ASSERT (istart > 0)
|
||||
ASSERT (istep > 0)
|
||||
|
||||
!!$OMP DO SCHEDULE(dynamic,64)
|
||||
do k_a=istart+ishift,iend,istep
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
ASSERT (krow <= N_det_alpha_unique)
|
||||
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
ASSERT (kcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
if (kcol /= kcol_prev) then
|
||||
call get_all_spin_singles_$N_int( &
|
||||
psi_det_beta_unique, idx0, &
|
||||
tmp_det(1,2), N_det_beta_unique, &
|
||||
singles_b, n_singles_b)
|
||||
endif
|
||||
kcol_prev = kcol
|
||||
|
||||
! Loop over singly excited beta columns
|
||||
! -------------------------------------
|
||||
|
||||
do i=1,n_singles_b
|
||||
lcol = singles_b(i)
|
||||
|
||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique(1:$N_int, lcol)
|
||||
|
||||
l_a = psi_bilinear_matrix_columns_loc(lcol)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - l_a
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
|
||||
ASSERT (l_a <= N_det)
|
||||
idx(j) = l_a
|
||||
l_a = l_a+1
|
||||
enddo
|
||||
j = j-1
|
||||
|
||||
call get_all_spin_singles_$N_int( &
|
||||
buffer, idx, tmp_det(1,1), j, &
|
||||
singles_a, n_singles_a )
|
||||
|
||||
! Loop over alpha singles
|
||||
! -----------------------
|
||||
|
||||
do k = 1,n_singles_a
|
||||
l_a = singles_a(k)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
!call i_H_j_double_alpha_beta(tmp_det,tmp_det2,$N_int,hij)
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
enddo
|
||||
! increment the alpha/beta part for single excitations
|
||||
call off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_1,c_2,big_array_ab,dim1,dim2,dim3,dim4)
|
||||
! increment the alpha/alpha part for single excitations
|
||||
call off_diagonal_single_to_two_rdm_aa_dm(tmp_det,tmp_det2,c_1,c_2,big_array_aa,dim1,dim2,dim3,dim4)
|
||||
|
||||
enddo
|
||||
|
||||
|
||||
! Compute Hij for all alpha doubles
|
||||
! ----------------------------------
|
||||
|
||||
do i=1,n_doubles
|
||||
l_a = doubles(i)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
enddo
|
||||
call off_diagonal_double_to_two_rdm_aa_dm(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_1,c_2,big_array_aa,dim1,dim2,dim3,dim4)
|
||||
enddo
|
||||
|
||||
|
||||
! Single and double beta excitations
|
||||
! ==================================
|
||||
|
||||
|
||||
! Initial determinant is at k_a in alpha-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
spindet(1:$N_int) = tmp_det(1:$N_int,2)
|
||||
|
||||
! Initial determinant is at k_b in beta-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
|
||||
ASSERT (k_b <= N_det)
|
||||
|
||||
! Loop inside the alpha row to gather all the connected betas
|
||||
lrow = psi_bilinear_matrix_transp_rows(k_b)
|
||||
l_b = psi_bilinear_matrix_transp_rows_loc(lrow)
|
||||
do i=1,N_det_beta_unique
|
||||
if (l_b > N_det) exit
|
||||
lrow = psi_bilinear_matrix_transp_rows(l_b)
|
||||
if (lrow /= krow) exit
|
||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
buffer(1:$N_int,i) = psi_det_beta_unique(1:$N_int, lcol)
|
||||
idx(i) = l_b
|
||||
l_b = l_b+1
|
||||
enddo
|
||||
i = i-1
|
||||
|
||||
call get_all_spin_singles_and_doubles_$N_int( &
|
||||
buffer, idx, spindet, i, &
|
||||
singles_b, doubles, n_singles_b, n_doubles )
|
||||
|
||||
! Compute Hij for all beta singles
|
||||
! ----------------------------------
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
do i=1,n_singles_b
|
||||
l_b = singles_b(i)
|
||||
ASSERT (l_b <= N_det)
|
||||
|
||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
enddo
|
||||
! increment the alpha/beta part for single excitations
|
||||
call off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_1,c_2,big_array_ab,dim1,dim2,dim3,dim4)
|
||||
! increment the beta /beta part for single excitations
|
||||
call off_diagonal_single_to_two_rdm_bb_dm(tmp_det, tmp_det2,c_1,c_2,big_array_bb,dim1,dim2,dim3,dim4)
|
||||
enddo
|
||||
|
||||
! Compute Hij for all beta doubles
|
||||
! ----------------------------------
|
||||
|
||||
do i=1,n_doubles
|
||||
l_b = doubles(i)
|
||||
ASSERT (l_b <= N_det)
|
||||
|
||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
enddo
|
||||
call off_diagonal_double_to_two_rdm_bb_dm(tmp_det(1,2),psi_det_alpha_unique(1, lcol),c_1,c_2,big_array_bb,dim1,dim2,dim3,dim4)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
enddo
|
||||
|
||||
|
||||
! Diagonal contribution
|
||||
! =====================
|
||||
|
||||
|
||||
! Initial determinant is at k_a in alpha-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
ASSERT (krow <= N_det_alpha_unique)
|
||||
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
ASSERT (kcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
double precision, external :: diag_wee_mat_elem, diag_S_mat_elem
|
||||
|
||||
double precision :: c_1(N_states),c_2(N_states)
|
||||
do l = 1, N_states
|
||||
c_1(l) = u_t(l,k_a)
|
||||
enddo
|
||||
|
||||
call diagonal_contrib_to_all_two_rdm_dm(tmp_det,c_1,big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4)
|
||||
|
||||
end do
|
||||
!!$OMP END DO
|
||||
deallocate(buffer, singles_a, singles_b, doubles, idx)
|
||||
!!$OMP END PARALLEL
|
||||
|
||||
enddo
|
||||
call off_diagonal_double_to_two_rdm_ab_dm(tmp_det,tmp_det2,c_1,c_2,big_array_ab,dim1,dim2,dim3,dim4)
|
||||
enddo
|
||||
|
||||
enddo
|
||||
|
||||
enddo
|
||||
! !$OMP END DO
|
||||
|
||||
! !$OMP DO SCHEDULE(dynamic,64)
|
||||
do k_a=istart+ishift,iend,istep
|
||||
|
||||
|
||||
! Single and double alpha exitations
|
||||
! ===================================
|
||||
|
||||
|
||||
! Initial determinant is at k_a in alpha-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
ASSERT (krow <= N_det_alpha_unique)
|
||||
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
ASSERT (kcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
! Initial determinant is at k_b in beta-major representation
|
||||
! ----------------------------------------------------------------------
|
||||
|
||||
k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
|
||||
ASSERT (k_b <= N_det)
|
||||
|
||||
spindet(1:$N_int) = tmp_det(1:$N_int,1)
|
||||
|
||||
! Loop inside the beta column to gather all the connected alphas
|
||||
lcol = psi_bilinear_matrix_columns(k_a)
|
||||
l_a = psi_bilinear_matrix_columns_loc(lcol)
|
||||
do i=1,N_det_alpha_unique
|
||||
if (l_a > N_det) exit
|
||||
lcol = psi_bilinear_matrix_columns(l_a)
|
||||
if (lcol /= kcol) exit
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
idx(i) = l_a
|
||||
l_a = l_a+1
|
||||
enddo
|
||||
i = i-1
|
||||
|
||||
call get_all_spin_singles_and_doubles_$N_int( &
|
||||
buffer, idx, spindet, i, &
|
||||
singles_a, doubles, n_singles_a, n_doubles )
|
||||
|
||||
! Compute Hij for all alpha singles
|
||||
! ----------------------------------
|
||||
|
||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
do i=1,n_singles_a
|
||||
l_a = singles_a(i)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
enddo
|
||||
! increment the alpha/beta part for single excitations
|
||||
call off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_1,c_2,big_array_ab,dim1,dim2,dim3,dim4)
|
||||
! increment the alpha/alpha part for single excitations
|
||||
call off_diagonal_single_to_two_rdm_aa_dm(tmp_det,tmp_det2,c_1,c_2,big_array_aa,dim1,dim2,dim3,dim4)
|
||||
|
||||
enddo
|
||||
|
||||
|
||||
! Compute Hij for all alpha doubles
|
||||
! ----------------------------------
|
||||
|
||||
do i=1,n_doubles
|
||||
l_a = doubles(i)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
enddo
|
||||
call off_diagonal_double_to_two_rdm_aa_dm(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_1,c_2,big_array_aa,dim1,dim2,dim3,dim4)
|
||||
enddo
|
||||
|
||||
|
||||
! Single and double beta excitations
|
||||
! ==================================
|
||||
|
||||
|
||||
! Initial determinant is at k_a in alpha-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
spindet(1:$N_int) = tmp_det(1:$N_int,2)
|
||||
|
||||
! Initial determinant is at k_b in beta-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
|
||||
ASSERT (k_b <= N_det)
|
||||
|
||||
! Loop inside the alpha row to gather all the connected betas
|
||||
lrow = psi_bilinear_matrix_transp_rows(k_b)
|
||||
l_b = psi_bilinear_matrix_transp_rows_loc(lrow)
|
||||
do i=1,N_det_beta_unique
|
||||
if (l_b > N_det) exit
|
||||
lrow = psi_bilinear_matrix_transp_rows(l_b)
|
||||
if (lrow /= krow) exit
|
||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
buffer(1:$N_int,i) = psi_det_beta_unique(1:$N_int, lcol)
|
||||
idx(i) = l_b
|
||||
l_b = l_b+1
|
||||
enddo
|
||||
i = i-1
|
||||
|
||||
call get_all_spin_singles_and_doubles_$N_int( &
|
||||
buffer, idx, spindet, i, &
|
||||
singles_b, doubles, n_singles_b, n_doubles )
|
||||
|
||||
! Compute Hij for all beta singles
|
||||
! ----------------------------------
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
do i=1,n_singles_b
|
||||
l_b = singles_b(i)
|
||||
ASSERT (l_b <= N_det)
|
||||
|
||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
enddo
|
||||
! increment the alpha/beta part for single excitations
|
||||
call off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_1,c_2,big_array_ab,dim1,dim2,dim3,dim4)
|
||||
! increment the beta /beta part for single excitations
|
||||
call off_diagonal_single_to_two_rdm_bb_dm(tmp_det, tmp_det2,c_1,c_2,big_array_bb,dim1,dim2,dim3,dim4)
|
||||
enddo
|
||||
|
||||
! Compute Hij for all beta doubles
|
||||
! ----------------------------------
|
||||
|
||||
do i=1,n_doubles
|
||||
l_b = doubles(i)
|
||||
ASSERT (l_b <= N_det)
|
||||
|
||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
enddo
|
||||
call off_diagonal_double_to_two_rdm_bb_dm(tmp_det(1,2),psi_det_alpha_unique(1, lcol),c_1,c_2,big_array_bb,dim1,dim2,dim3,dim4)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
enddo
|
||||
|
||||
|
||||
! Diagonal contribution
|
||||
! =====================
|
||||
|
||||
|
||||
! Initial determinant is at k_a in alpha-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
ASSERT (krow <= N_det_alpha_unique)
|
||||
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
ASSERT (kcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
double precision, external :: diag_wee_mat_elem, diag_S_mat_elem
|
||||
|
||||
double precision :: c_1(N_states),c_2(N_states)
|
||||
do l = 1, N_states
|
||||
c_1(l) = u_t(l,k_a)
|
||||
enddo
|
||||
|
||||
call diagonal_contrib_to_all_two_rdm_dm(tmp_det,c_1,big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4)
|
||||
|
||||
end do
|
||||
!!$OMP END DO
|
||||
deallocate(buffer, singles_a, singles_b, doubles, idx)
|
||||
!!$OMP END PARALLEL
|
||||
|
||||
end
|
||||
|
||||
SUBST [ N_int ]
|
||||
|
||||
1;;
|
||||
2;;
|
||||
3;;
|
||||
4;;
|
||||
N_int;;
|
||||
|
||||
END_TEMPLATE
|
||||
|
||||
|
||||
SUBST [ N_int ]
|
||||
|
||||
1;;
|
||||
2;;
|
||||
3;;
|
||||
4;;
|
||||
N_int;;
|
||||
|
||||
END_TEMPLATE
|
||||
|
||||
|
||||
@ -1,62 +1,84 @@
|
||||
|
||||
BEGIN_PROVIDER [double precision, coussin_peter_two_rdm_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! coussin_peter_two_rdm_mo(i,j,k,l) = the two rdm that peter wants for his CASSCF
|
||||
END_DOC
|
||||
integer :: i,j,k,l
|
||||
do l = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
do i = 1, mo_num
|
||||
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,:)) &
|
||||
+ two_rdm_alpha_alpha_mo(i,j,k,l,:) &
|
||||
+ two_rdm_beta_beta_mo(i,j,k,l,:)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, two_rdm_alpha_beta_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
||||
&BEGIN_PROVIDER [double precision, two_rdm_alpha_alpha_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
||||
&BEGIN_PROVIDER [double precision, two_rdm_beta_beta_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! two_rdm_alpha_beta(i,j,k,l) = <Psi| a^{dagger}_{j,alpha} a^{dagger}_{l,beta} a_{k,beta} a_{i,alpha} | Psi>
|
||||
! 1 1 2 2 = chemist notations
|
||||
! note that no 1/2 factor is introduced in order to take into acccount for the spin symmetry
|
||||
!
|
||||
END_DOC
|
||||
integer :: dim1,dim2,dim3,dim4
|
||||
double precision :: cpu_0,cpu_1
|
||||
dim1 = mo_num
|
||||
dim2 = mo_num
|
||||
dim3 = mo_num
|
||||
dim4 = mo_num
|
||||
two_rdm_alpha_beta_mo = 0.d0
|
||||
two_rdm_alpha_alpha_mo= 0.d0
|
||||
two_rdm_beta_beta_mo = 0.d0
|
||||
print*,'providing two_rdm_alpha_beta ...'
|
||||
call wall_time(cpu_0)
|
||||
call all_two_rdm_dm_nstates_openmp(two_rdm_alpha_alpha_mo,two_rdm_beta_beta_mo,two_rdm_alpha_beta_mo,dim1,dim2,dim3,dim4,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
call wall_time(cpu_1)
|
||||
print*,'two_rdm_alpha_beta provided in',dabs(cpu_1-cpu_0)
|
||||
|
||||
END_PROVIDER
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! two_rdm_alpha_beta(i,j,k,l) = <Psi| a^{dagger}_{j,alpha} a^{dagger}_{l,beta} a_{k,beta} a_{i,alpha} | Psi>
|
||||
! 1 1 2 2 = chemist notations
|
||||
! note that no 1/2 factor is introduced in order to take into acccount for the spin symmetry
|
||||
!
|
||||
END_DOC
|
||||
integer :: dim1,dim2,dim3,dim4
|
||||
double precision :: cpu_0,cpu_1
|
||||
dim1 = mo_num
|
||||
dim2 = mo_num
|
||||
dim3 = mo_num
|
||||
dim4 = mo_num
|
||||
two_rdm_alpha_beta_mo = 0.d0
|
||||
two_rdm_alpha_alpha_mo= 0.d0
|
||||
two_rdm_beta_beta_mo = 0.d0
|
||||
print*,'providing two_rdm_alpha_beta ...'
|
||||
call wall_time(cpu_0)
|
||||
call all_two_rdm_dm_nstates_openmp(two_rdm_alpha_alpha_mo,two_rdm_beta_beta_mo,two_rdm_alpha_beta_mo,dim1,dim2,dim3,dim4,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
call wall_time(cpu_1)
|
||||
print*,'two_rdm_alpha_beta provided in',dabs(cpu_1-cpu_0)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, two_rdm_alpha_beta_mo_physicist, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
||||
&BEGIN_PROVIDER [double precision, two_rdm_alpha_alpha_mo_physicist, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
||||
&BEGIN_PROVIDER [double precision, two_rdm_beta_beta_mo_physicist, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! two_rdm_alpha_beta_mo_physicist,(i,j,k,l) = <Psi| a^{dagger}_{k,alpha} a^{dagger}_{l,beta} a_{j,beta} a_{i,alpha} | Psi>
|
||||
! 1 2 1 2 = physicist notations
|
||||
! note that no 1/2 factor is introduced in order to take into acccount for the spin symmetry
|
||||
!
|
||||
END_DOC
|
||||
integer :: i,j,k,l,istate
|
||||
double precision :: cpu_0,cpu_1
|
||||
two_rdm_alpha_beta_mo_physicist = 0.d0
|
||||
print*,'providing two_rdm_alpha_beta_mo_physicist ...'
|
||||
call wall_time(cpu_0)
|
||||
do istate = 1, N_states
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do l = 1, mo_num
|
||||
! 1 2 1 2 1 1 2 2
|
||||
two_rdm_alpha_beta_mo_physicist(l,k,i,j,istate) = two_rdm_alpha_beta_mo(i,l,j,k,istate)
|
||||
two_rdm_alpha_alpha_mo_physicist(l,k,i,j,istate) = two_rdm_alpha_alpha_mo(i,l,j,k,istate)
|
||||
two_rdm_beta_beta_mo_physicist(l,k,i,j,istate) = two_rdm_beta_beta_mo(i,l,j,k,istate)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! two_rdm_alpha_beta_mo_physicist,(i,j,k,l) = <Psi| a^{dagger}_{k,alpha} a^{dagger}_{l,beta} a_{j,beta} a_{i,alpha} | Psi>
|
||||
! 1 2 1 2 = physicist notations
|
||||
! note that no 1/2 factor is introduced in order to take into acccount for the spin symmetry
|
||||
!
|
||||
END_DOC
|
||||
integer :: i,j,k,l,istate
|
||||
double precision :: cpu_0,cpu_1
|
||||
two_rdm_alpha_beta_mo_physicist = 0.d0
|
||||
print*,'providing two_rdm_alpha_beta_mo_physicist ...'
|
||||
call wall_time(cpu_0)
|
||||
do istate = 1, N_states
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do l = 1, mo_num
|
||||
! 1 2 1 2 1 1 2 2
|
||||
two_rdm_alpha_beta_mo_physicist(l,k,i,j,istate) = two_rdm_alpha_beta_mo(i,l,j,k,istate)
|
||||
two_rdm_alpha_alpha_mo_physicist(l,k,i,j,istate) = two_rdm_alpha_alpha_mo(i,l,j,k,istate)
|
||||
two_rdm_beta_beta_mo_physicist(l,k,i,j,istate) = two_rdm_beta_beta_mo(i,l,j,k,istate)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
call wall_time(cpu_1)
|
||||
print*,'two_rdm_alpha_beta_mo_physicist provided in',dabs(cpu_1-cpu_0)
|
||||
|
||||
END_PROVIDER
|
||||
enddo
|
||||
call wall_time(cpu_1)
|
||||
print*,'two_rdm_alpha_beta_mo_physicist provided in',dabs(cpu_1-cpu_0)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user