added transition two rdm
continuous-integration/drone/push Build is failing
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continuous-integration/drone/push Build is failing
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@ -492,3 +492,25 @@ subroutine u_0_H_u_0_two_e(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
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deallocate (s_0, v_0)
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end
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BEGIN_PROVIDER [double precision, psi_energy_two_e_trans, (N_states, N_states)]
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implicit none
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BEGIN_DOC
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! psi_energy_two_e_trans(istate,jstate) = <Psi_istate|W_ee |Psi_jstate>
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END_dOC
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integer :: i,j,istate,jstate
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double precision :: hij, coef_i, coef_j
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psi_energy_two_e_trans = 0.d0
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do i = 1, N_det
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do j = 1, N_det
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call i_H_j_two_e(psi_det(1,1,i),psi_det(1,1,j),N_int,hij)
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do istate = 1, N_states
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coef_i = psi_coef(i,istate)
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do jstate = 1, N_states
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coef_j = psi_coef(j,jstate)
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psi_energy_two_e_trans(jstate,istate) += coef_i * coef_j * hij
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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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@ -0,0 +1,39 @@
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BEGIN_PROVIDER [double precision, act_2_rdm_trans_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states,N_states)]
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implicit none
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BEGIN_DOC
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! act_2_rdm_trans_spin_trace_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2rdm_trans
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!
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! \sum_{\sigma,\sigma'}<Psi_{istate}| a^{\dagger}_{i \sigma} a^{\dagger}_{j \sigma'} a_{l \sigma'} a_{k \sigma} |Psi_{istate}>
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!
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! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO AN ACTIVE SPACE DEFINED BY "list_act"
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!
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! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{elec}^{act} * (N_{elec}^{act} - 1)
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!
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! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
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END_DOC
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integer :: ispin
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double precision :: wall_1, wall_2
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! condition for beta/beta spin
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print*,''
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print*,'Providing act_2_rdm_trans_spin_trace_mo '
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character*(128) :: name_file
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name_file = 'act_2_rdm_trans_spin_trace_mo'
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ispin = 4
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act_2_rdm_trans_spin_trace_mo = 0.d0
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call wall_time(wall_1)
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! if(read_two_body_rdm_trans_spin_trace)then
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! print*,'Reading act_2_rdm_trans_spin_trace_mo from disk ...'
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! call read_array_two_rdm_trans(n_act_orb,N_states,act_2_rdm_trans_spin_trace_mo,name_file)
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! else
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call orb_range_2_trans_rdm_openmp(act_2_rdm_trans_spin_trace_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
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! endif
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! if(write_two_body_rdm_trans_spin_trace)then
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! print*,'Writing act_2_rdm_trans_spin_trace_mo on disk ...'
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! call write_array_two_rdm_trans(n_act_orb,n_states,act_2_rdm_trans_spin_trace_mo,name_file)
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! call ezfio_set_two_body_rdm_trans_io_two_body_rdm_trans_spin_trace("Read")
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! endif
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act_2_rdm_trans_spin_trace_mo *= 2.d0
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call wall_time(wall_2)
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print*,'Wall time to provide act_2_rdm_trans_spin_trace_mo',wall_2 - wall_1
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END_PROVIDER
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@ -365,3 +365,91 @@ subroutine routine_full_mos
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end
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subroutine routine_active_only_trans
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implicit none
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integer :: i,j,k,l,iorb,jorb,korb,lorb,istate,jstate
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BEGIN_DOC
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! This routine computes the two electron repulsion within the active space using various providers
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!
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END_DOC
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double precision :: vijkl,get_two_e_integral
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double precision :: wee_tot(N_states,N_states),rdm_transtot
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double precision :: spin_trace
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double precision :: accu_tot
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wee_tot = 0.d0
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iorb = 1
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jorb = 1
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korb = 1
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lorb = 1
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vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
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provide act_2_rdm_trans_spin_trace_mo
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i = 1
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j = 2
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print*,'**************************'
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print*,'**************************'
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do jstate = 1, N_states
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do istate = 1, N_states
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!! PURE ACTIVE PART
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!!
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accu_tot = 0.d0
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_act_orb
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jorb = list_act(j)
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do k = 1, n_act_orb
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korb = list_act(k)
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do l = 1, n_act_orb
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lorb = list_act(l)
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! 1 2 1 2 2 1 2 1
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! if(dabs(act_2_rdm_trans_spin_trace_mo(i,j,k,l,istate,jstate) - act_2_rdm_trans_spin_trace_mo(j,i,l,k,istate,jstate)).gt.1.d-10)then
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! print*,'Error in act_2_rdm_trans_spin_trace_mo'
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! print*,"dabs(act_2_rdm_trans_spin_trace_mo(i,j,k,l) - act_2_rdm_trans_spin_trace_mo(j,i,l,k)).gt.1.d-10"
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! print*,i,j,k,l
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! print*,act_2_rdm_trans_spin_trace_mo(i,j,k,l,istate,jstate),act_2_rdm_trans_spin_trace_mo(j,i,l,k,istate,jstate),dabs(act_2_rdm_trans_spin_trace_mo(i,j,k,l,istate,jstate) - act_2_rdm_trans_spin_trace_mo(j,i,l,k,istate,jstate))
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! endif
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! 1 2 1 2 1 2 1 2
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! if(dabs(act_2_rdm_trans_spin_trace_mo(i,j,k,l,istate,jstate) - act_2_rdm_trans_spin_trace_mo(k,l,i,j,istate,jstate)).gt.1.d-10)then
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! print*,'Error in act_2_rdm_trans_spin_trace_mo'
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! print*,"dabs(act_2_rdm_trans_spin_trace_mo(i,j,k,l,istate,jstate) - act_2_rdm_trans_spin_trace_mo(k,l,i,j,istate,jstate)).gt.1.d-10"
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! print*,i,j,k,l
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! print*,act_2_rdm_trans_spin_trace_mo(i,j,k,l,istate,jstate),act_2_rdm_trans_spin_trace_mo(k,l,i,j,istate,jstate),dabs(act_2_rdm_trans_spin_trace_mo(i,j,k,l,istate,jstate) - act_2_rdm_trans_spin_trace_mo(k,l,i,j,istate,jstate))
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! endif
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vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
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rdm_transtot = act_2_rdm_trans_spin_trace_mo(l,k,j,i,istate,jstate)
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wee_tot(istate,jstate) += 0.5d0 * vijkl * rdm_transtot
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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*,''
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print*,''
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print*,'Active space only energy for state ',istate,jstate
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print*,'wee_tot = ',wee_tot(istate,jstate)
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print*,'Full energy '
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print*,'psi_energy_two_e(istate,jstate)= ',psi_energy_two_e_trans(istate,jstate)
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print*,'--------------------------'
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enddo
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enddo
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print*,'Wee from DM '
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do istate = 1,N_states
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write(*,'(100(F16.10,X))')wee_tot(1:N_states,istate)
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enddo
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print*,'Wee from Psi det'
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do istate = 1,N_states
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write(*,'(100(F16.10,X))')psi_energy_two_e_trans(1:N_states,istate)
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enddo
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end
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@ -31,3 +31,37 @@ subroutine read_array_two_rdm(n_orb,nstates,array_tmp,name_file)
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close(unit=i_unit_output)
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end
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subroutine write_array_two_trans_rdm(n_orb,nstates,array_tmp,name_file)
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implicit none
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integer, intent(in) :: n_orb,nstates
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character*(128), intent(in) :: name_file
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double precision, intent(in) :: array_tmp(n_orb,n_orb,n_orb,n_orb,nstates,nstates)
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character*(128) :: output
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integer :: i_unit_output,getUnitAndOpen
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PROVIDE ezfio_filename
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output=trim(ezfio_filename)//'/work/'//trim(name_file)
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i_unit_output = getUnitAndOpen(output,'W')
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call lock_io()
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write(i_unit_output)array_tmp
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call unlock_io()
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close(unit=i_unit_output)
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end
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subroutine read_array_two_trans_rdm(n_orb,nstates,array_tmp,name_file)
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implicit none
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character*(128) :: output
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integer :: i_unit_output,getUnitAndOpen
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integer, intent(in) :: n_orb,nstates
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character*(128), intent(in) :: name_file
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double precision, intent(out) :: array_tmp(n_orb,n_orb,n_orb,n_orb,N_states,nstates)
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PROVIDE ezfio_filename
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output=trim(ezfio_filename)//'/work/'//trim(name_file)
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i_unit_output = getUnitAndOpen(output,'R')
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call lock_io()
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read(i_unit_output)array_tmp
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call unlock_io()
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close(unit=i_unit_output)
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end
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@ -4,5 +4,6 @@ program test_2_rdm
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touch read_wf
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call routine_active_only
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call routine_full_mos
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call routine_active_only_trans
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end
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@ -0,0 +1,585 @@
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subroutine orb_range_2_trans_rdm_openmp(big_array,dim1,norb,list_orb,ispin,u_0,N_st,sze)
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use bitmasks
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implicit none
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BEGIN_DOC
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! if ispin == 1 :: alpha/alpha 2_rdm
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! == 2 :: beta /beta 2_rdm
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! == 3 :: alpha/beta + beta/alpha 2trans_rdm
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! == 4 :: spin traced 2_rdm :: aa + bb + ab + ba
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!
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! notice that here it is the TRANSITION RDM THAT IS COMPUTED
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!
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! THE DIAGONAL PART IS THE USUAL ONE FOR A GIVEN STATE
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! Assumes that the determinants are in psi_det
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!
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! istart, iend, ishift, istep are used in ZMQ parallelization.
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END_DOC
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integer, intent(in) :: N_st,sze
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integer, intent(in) :: dim1,norb,list_orb(norb),ispin
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double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st,N_st)
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double precision, intent(in) :: u_0(sze,N_st)
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integer :: k
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double precision, allocatable :: u_t(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
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PROVIDE mo_two_e_integrals_in_map
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allocate(u_t(N_st,N_det))
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do k=1,N_st
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call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
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enddo
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call dtranspose( &
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u_0, &
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size(u_0, 1), &
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u_t, &
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size(u_t, 1), &
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N_det, N_st)
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call orb_range_2_trans_rdm_openmp_work(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,1,N_det,0,1)
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deallocate(u_t)
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do k=1,N_st
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call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
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enddo
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end
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subroutine orb_range_2_trans_rdm_openmp_work(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Computes two-trans_rdm
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!
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! Default should be 1,N_det,0,1
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END_DOC
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integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
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integer, intent(in) :: dim1,norb,list_orb(norb),ispin
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double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st,N_st)
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double precision, intent(in) :: u_t(N_st,N_det)
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integer :: k
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PROVIDE N_int
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select case (N_int)
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case (1)
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call orb_range_2_trans_rdm_openmp_work_1(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
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case (2)
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call orb_range_2_trans_rdm_openmp_work_2(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
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case (3)
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call orb_range_2_trans_rdm_openmp_work_3(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
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case (4)
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call orb_range_2_trans_rdm_openmp_work_4(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
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case default
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call orb_range_2_trans_rdm_openmp_work_N_int(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
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end select
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end
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BEGIN_TEMPLATE
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subroutine orb_range_2_trans_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
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use bitmasks
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use omp_lib
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implicit none
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BEGIN_DOC
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! Computes the two trans_rdm for the N_st vectors |u_t>
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! if ispin == 1 :: alpha/alpha 2trans_rdm
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! == 2 :: beta /beta 2trans_rdm
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! == 3 :: alpha/beta 2trans_rdm
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! == 4 :: spin traced 2trans_rdm :: aa + bb + 0.5 (ab + ba))
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! The 2trans_rdm will be computed only on the list of orbitals list_orb, which contains norb
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! Default should be 1,N_det,0,1 for istart,iend,ishift,istep
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END_DOC
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integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
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double precision, intent(in) :: u_t(N_st,N_det)
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integer, intent(in) :: dim1,norb,list_orb(norb),ispin
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double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st,N_st)
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integer(omp_lock_kind) :: lock_2trans_rdm
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integer :: i,j,k,l
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integer :: k_a, k_b, l_a, l_b
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integer :: krow, kcol
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integer :: lrow, lcol
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integer(bit_kind) :: spindet($N_int)
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integer(bit_kind) :: tmp_det($N_int,2)
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integer(bit_kind) :: tmp_det2($N_int,2)
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integer(bit_kind) :: tmp_det3($N_int,2)
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integer(bit_kind), allocatable :: buffer(:,:)
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integer :: n_doubles
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integer, allocatable :: doubles(:)
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integer, allocatable :: singles_a(:)
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integer, allocatable :: singles_b(:)
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integer, allocatable :: idx(:), idx0(:)
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integer :: maxab, n_singles_a, n_singles_b, kcol_prev
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logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
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integer(bit_kind) :: orb_bitmask($N_int)
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integer :: list_orb_reverse(mo_num)
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integer, allocatable :: keys(:,:)
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double precision, allocatable :: values(:,:,:)
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integer :: nkeys,sze_buff
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integer :: ll
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alpha_alpha = .False.
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beta_beta = .False.
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alpha_beta = .False.
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spin_trace = .False.
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if( ispin == 1)then
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alpha_alpha = .True.
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else if(ispin == 2)then
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beta_beta = .True.
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else if(ispin == 3)then
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alpha_beta = .True.
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else if(ispin == 4)then
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spin_trace = .True.
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else
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print*,'Wrong parameter for ispin in general_2_trans_rdm_state_av_openmp_work'
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print*,'ispin = ',ispin
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stop
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endif
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PROVIDE N_int
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call list_to_bitstring( orb_bitmask, list_orb, norb, N_int)
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sze_buff = 6 * norb + elec_alpha_num * elec_alpha_num * 60
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list_orb_reverse = -1000
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do i = 1, norb
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list_orb_reverse(list_orb(i)) = i
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enddo
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maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
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allocate(idx0(maxab))
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do i=1,maxab
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idx0(i) = i
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enddo
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call omp_init_lock(lock_2trans_rdm)
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! Prepare the array of all alpha single excitations
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! -------------------------------------------------
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PROVIDE N_int nthreads_davidson elec_alpha_num
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!$OMP PARALLEL DEFAULT(NONE) NUM_THREADS(nthreads_davidson) &
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!$OMP SHARED(psi_bilinear_matrix_rows, N_det,lock_2trans_rdm,&
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!$OMP psi_bilinear_matrix_columns, &
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!$OMP psi_det_alpha_unique, psi_det_beta_unique,&
|
||||
!$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,elec_alpha_num, &
|
||||
!$OMP istart, iend, istep, irp_here,list_orb_reverse, n_states, dim1, &
|
||||
!$OMP ishift, idx0, u_t, maxab, alpha_alpha,beta_beta,alpha_beta,spin_trace,ispin,big_array,sze_buff,orb_bitmask) &
|
||||
!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i,c_1, &
|
||||
!$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, nkeys, keys, values)
|
||||
|
||||
! Alpha/Beta double excitations
|
||||
! =============================
|
||||
nkeys = 0
|
||||
allocate( keys(4,sze_buff), values(n_st,n_st,sze_buff))
|
||||
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
|
||||
! -----------------------
|
||||
|
||||
if(alpha_beta.or.spin_trace)then
|
||||
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)
|
||||
! print*,'nkeys before = ',nkeys
|
||||
do ll = 1, N_states
|
||||
do l= 1, N_states
|
||||
c_1(l,ll) = u_t(ll,l_a) * u_t(l,k_a)
|
||||
enddo
|
||||
enddo
|
||||
if(alpha_beta)then
|
||||
! only ONE contribution
|
||||
if (nkeys+1 .ge. sze_buff) then
|
||||
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
|
||||
nkeys = 0
|
||||
endif
|
||||
else if (spin_trace)then
|
||||
! TWO contributions
|
||||
if (nkeys+2 .ge. sze_buff) then
|
||||
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
|
||||
nkeys = 0
|
||||
endif
|
||||
endif
|
||||
call orb_range_off_diag_double_to_all_states_ab_trans_rdm_buffer(tmp_det,tmp_det2,c_1,N_st,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
|
||||
|
||||
enddo
|
||||
endif
|
||||
|
||||
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
|
||||
nkeys = 0
|
||||
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 ll= 1, N_states
|
||||
do l= 1, N_states
|
||||
c_1(l,ll) = u_t(ll,l_a) * u_t(l,k_a)
|
||||
enddo
|
||||
enddo
|
||||
if(alpha_beta.or.spin_trace.or.alpha_alpha)then
|
||||
! increment the alpha/beta part for single excitations
|
||||
if (nkeys+ 2 * elec_alpha_num .ge. sze_buff) then
|
||||
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
|
||||
nkeys = 0
|
||||
endif
|
||||
call orb_range_off_diag_single_to_all_states_ab_trans_rdm_buffer(tmp_det, tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
|
||||
! increment the alpha/alpha part for single excitations
|
||||
if (nkeys+4 * elec_alpha_num .ge. sze_buff ) then
|
||||
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
|
||||
nkeys = 0
|
||||
endif
|
||||
call orb_range_off_diag_single_to_all_states_aa_trans_rdm_buffer(tmp_det,tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
|
||||
nkeys = 0
|
||||
|
||||
! Compute Hij for all alpha doubles
|
||||
! ----------------------------------
|
||||
|
||||
if(alpha_alpha.or.spin_trace)then
|
||||
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 ll= 1, N_states
|
||||
do l= 1, N_states
|
||||
c_1(l,ll) = u_t(ll,l_a) * u_t(l,k_a)
|
||||
enddo
|
||||
enddo
|
||||
if (nkeys+4 .ge. sze_buff) then
|
||||
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
|
||||
nkeys = 0
|
||||
endif
|
||||
call orb_range_off_diag_double_to_all_states_aa_trans_rdm_buffer(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_1,N_st,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
|
||||
enddo
|
||||
endif
|
||||
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
|
||||
nkeys = 0
|
||||
|
||||
|
||||
! 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 ll= 1, N_states
|
||||
do l= 1, N_states
|
||||
c_1(l,ll) = u_t(ll,l_a) * u_t(l,k_a)
|
||||
enddo
|
||||
enddo
|
||||
if(alpha_beta.or.spin_trace.or.beta_beta)then
|
||||
! increment the alpha/beta part for single excitations
|
||||
if (nkeys+2 * elec_alpha_num .ge. sze_buff ) then
|
||||
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
|
||||
nkeys = 0
|
||||
endif
|
||||
call orb_range_off_diag_single_to_all_states_ab_trans_rdm_buffer(tmp_det, tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
|
||||
! increment the beta /beta part for single excitations
|
||||
if (nkeys+4 * elec_alpha_num .ge. sze_buff) then
|
||||
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
|
||||
nkeys = 0
|
||||
endif
|
||||
call orb_range_off_diag_single_to_all_states_bb_trans_rdm_buffer(tmp_det, tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
|
||||
endif
|
||||
enddo
|
||||
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
|
||||
nkeys = 0
|
||||
|
||||
! Compute Hij for all beta doubles
|
||||
! ----------------------------------
|
||||
|
||||
if(beta_beta.or.spin_trace)then
|
||||
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 ll= 1, N_states
|
||||
do l= 1, N_states
|
||||
c_1(l,ll) = u_t(ll,l_a) * u_t(l,k_a)
|
||||
enddo
|
||||
enddo
|
||||
if (nkeys+4 .ge. sze_buff) then
|
||||
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
|
||||
nkeys = 0
|
||||
endif
|
||||
call orb_range_off_diag_double_to_all_states_trans_rdm_bb_buffer(tmp_det(1,2),psi_det_beta_unique(1, lcol),c_1,N_st,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
|
||||
! print*,'to do orb_range_off_diag_double_to_2_trans_rdm_bb_dm_buffer'
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
enddo
|
||||
endif
|
||||
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
|
||||
nkeys = 0
|
||||
|
||||
|
||||
! 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,N_states)
|
||||
do ll = 1, N_states
|
||||
do l = 1, N_states
|
||||
c_1(l,ll) = u_t(ll,k_a) * u_t(l,k_a)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
|
||||
nkeys = 0
|
||||
call orb_range_diag_to_all_states_2_rdm_trans_buffer(tmp_det,c_1,N_states,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
|
||||
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
|
||||
nkeys = 0
|
||||
|
||||
end do
|
||||
!$OMP END DO
|
||||
deallocate(buffer, singles_a, singles_b, doubles, idx, keys, values)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
end
|
||||
|
||||
SUBST [ N_int ]
|
||||
|
||||
1;;
|
||||
2;;
|
||||
3;;
|
||||
4;;
|
||||
N_int;;
|
||||
|
||||
END_TEMPLATE
|
||||
|
||||
subroutine update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
|
||||
use omp_lib
|
||||
implicit none
|
||||
integer, intent(in) :: n_st,nkeys,dim1
|
||||
integer, intent(in) :: keys(4,nkeys)
|
||||
double precision, intent(in) :: values(n_st,n_st,nkeys)
|
||||
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,n_st,n_st)
|
||||
|
||||
integer(omp_lock_kind),intent(inout):: lock_2rdm
|
||||
|
||||
integer :: i,h1,h2,p1,p2,istate,jstate
|
||||
call omp_set_lock(lock_2rdm)
|
||||
|
||||
! print*,'*************'
|
||||
! print*,'updating'
|
||||
! print*,'nkeys',nkeys
|
||||
do i = 1, nkeys
|
||||
h1 = keys(1,i)
|
||||
h2 = keys(2,i)
|
||||
p1 = keys(3,i)
|
||||
p2 = keys(4,i)
|
||||
do jstate = 1, N_st
|
||||
do istate = 1, N_st
|
||||
!! print*,h1,h2,p1,p2,values(istate,i)
|
||||
big_array(h1,h2,p1,p2,istate,jstate) += values(istate,jstate,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
call omp_unset_lock(lock_2rdm)
|
||||
|
||||
end
|
||||
|
||||
File diff suppressed because it is too large
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Reference in New Issue