mirror of
https://github.com/QuantumPackage/qp2.git
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renamed two-rdm for explicit separation between all states and state average
This commit is contained in:
Emmanuel Giner LCT
parent
18ef6ab116
commit
39da8cad5b
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@ -56,7 +56,7 @@ BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,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) = act_two_rdm_spin_trace_mo(t,v,u,x)
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P0tuvx(t,u,v,x) = state_av_act_two_rdm_spin_trace_mo(t,v,u,x)
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enddo
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enddo
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enddo
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83
src/two_body_rdm/all_states_2_rdm.irp.f
Normal file
83
src/two_body_rdm/all_states_2_rdm.irp.f
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@ -0,0 +1,83 @@
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BEGIN_PROVIDER [double precision, all_states_act_two_rdm_alpha_alpha_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
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implicit none
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double precision, allocatable :: state_weights(:)
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BEGIN_DOC
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! all_states_act_two_rdm_alpha_alpha_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-alpha electron pairs
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! = <Psi| a^{\dagger}_i a^{\dagger}_j a_l a_k |Psi>
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END_DOC
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allocate(state_weights(N_states))
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state_weights = 1.d0/dble(N_states)
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integer :: ispin
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! condition for alpha/beta spin
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ispin = 1
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all_states_act_two_rdm_alpha_alpha_mo = 0.D0
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call orb_range_all_states_two_rdm_openmp(all_states_act_two_rdm_alpha_alpha_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
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END_PROVIDER
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BEGIN_PROVIDER [double precision, all_states_act_two_rdm_beta_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
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implicit none
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double precision, allocatable :: state_weights(:)
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BEGIN_DOC
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! all_states_act_two_rdm_beta_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for beta-beta electron pairs
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! = <Psi| a^{\dagger}_i a^{\dagger}_j a_l a_k |Psi>
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END_DOC
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allocate(state_weights(N_states))
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state_weights = 1.d0/dble(N_states)
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integer :: ispin
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! condition for alpha/beta spin
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ispin = 2
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all_states_act_two_rdm_beta_beta_mo = 0.d0
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call orb_range_all_states_two_rdm_openmp(all_states_act_two_rdm_beta_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
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END_PROVIDER
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BEGIN_PROVIDER [double precision, all_states_act_two_rdm_alpha_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
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implicit none
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double precision, allocatable :: state_weights(:)
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BEGIN_DOC
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! all_states_act_two_rdm_alpha_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-beta electron pairs
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! = <Psi| a^{\dagger}_{i,alpha} a^{\dagger}_{j,beta} a_{l,beta} a_{k,alpha} |Psi>
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END_DOC
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allocate(state_weights(N_states))
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state_weights = 1.d0/dble(N_states)
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integer :: ispin
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! condition for alpha/beta spin
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print*,''
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print*,''
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print*,''
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print*,'providint all_states_act_two_rdm_alpha_beta_mo '
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ispin = 3
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print*,'ispin = ',ispin
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all_states_act_two_rdm_alpha_beta_mo = 0.d0
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call orb_range_all_states_two_rdm_openmp(all_states_act_two_rdm_alpha_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
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END_PROVIDER
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BEGIN_PROVIDER [double precision, all_states_act_two_rdm_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
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implicit none
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BEGIN_DOC
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! all_states_act_two_rdm_spin_trace_mo(i,j,k,l) = state average physicist spin trace two-body rdm restricted to the ACTIVE indices
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! The active part of the two-electron energy can be computed as:
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!
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! \sum_{i,j,k,l = 1, n_act_orb} all_states_act_two_rdm_spin_trace_mo(i,j,k,l) * < ii jj | kk ll >
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!
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! with ii = list_act(i), jj = list_act(j), kk = list_act(k), ll = list_act(l)
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END_DOC
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double precision, allocatable :: state_weights(:)
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allocate(state_weights(N_states))
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state_weights = 1.d0/dble(N_states)
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integer :: ispin
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! condition for alpha/beta spin
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ispin = 4
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all_states_act_two_rdm_spin_trace_mo = 0.d0
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integer :: i
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call orb_range_all_states_two_rdm_openmp(all_states_act_two_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
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END_PROVIDER
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495
src/two_body_rdm/all_states_routines.irp.f
Normal file
495
src/two_body_rdm/all_states_routines.irp.f
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@ -0,0 +1,495 @@
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subroutine orb_range_all_states_two_rdm_openmp(big_array,dim1,norb,list_orb,list_orb_reverse,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 2rdm
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! == 2 :: beta /beta 2rdm
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! == 3 :: alpha/beta 2rdm
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! == 4 :: spin traced 2rdm :: aa + bb + 0.5 (ab + ba))
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!
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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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integer, intent(in) :: list_orb_reverse(mo_num)
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double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,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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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_all_states_two_rdm_openmp_work(big_array,dim1,norb,list_orb,list_orb_reverse,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_all_states_two_rdm_openmp_work(big_array,dim1,norb,list_orb,list_orb_reverse,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-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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integer, intent(in) :: list_orb_reverse(mo_num)
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double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,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_all_states_two_rdm_openmp_work_1(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
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case (2)
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call orb_range_all_states_two_rdm_openmp_work_2(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
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case (3)
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call orb_range_all_states_two_rdm_openmp_work_3(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
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case (4)
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call orb_range_all_states_two_rdm_openmp_work_4(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
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case default
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call orb_range_all_states_two_rdm_openmp_work_N_int(big_array,dim1,norb,list_orb,list_orb_reverse,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_all_states_two_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,list_orb_reverse,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 the two rdm for the N_st vectors |u_t>
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! if ispin == 1 :: alpha/alpha 2rdm
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! == 2 :: beta /beta 2rdm
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! == 3 :: alpha/beta 2rdm
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! == 4 :: spin traced 2rdm :: aa + bb + 0.5 (ab + ba))
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! The 2rdm 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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integer, intent(in) :: list_orb_reverse(mo_num)
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double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
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integer :: i,j,k,l
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integer :: k_a, k_b, l_a, l_b, m_a, m_b
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integer :: istate
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integer :: krow, kcol, krow_b, kcol_b
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integer :: lrow, lcol
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integer :: mrow, mcol
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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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integer*8 :: k8
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double precision,allocatable :: c_contrib(:)
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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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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_two_rdm_dm_nstates_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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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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! Prepare the array of all alpha single excitations
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! -------------------------------------------------
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PROVIDE N_int nthreads_davidson
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!!$OMP PARALLEL DEFAULT(NONE) NUM_THREADS(nthreads_davidson) &
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! !$OMP SHARED(psi_bilinear_matrix_rows, N_det, &
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! !$OMP psi_bilinear_matrix_columns, &
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! !$OMP psi_det_alpha_unique, psi_det_beta_unique,&
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! !$OMP n_det_alpha_unique, n_det_beta_unique, N_int,&
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! !$OMP psi_bilinear_matrix_transp_rows, &
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! !$OMP psi_bilinear_matrix_transp_columns, &
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! !$OMP psi_bilinear_matrix_transp_order, N_st, &
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! !$OMP psi_bilinear_matrix_order_transp_reverse, &
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! !$OMP psi_bilinear_matrix_columns_loc, &
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! !$OMP psi_bilinear_matrix_transp_rows_loc, &
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! !$OMP istart, iend, istep, irp_here, v_t, s_t, &
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! !$OMP ishift, idx0, u_t, maxab) &
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! !$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i,&
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! !$OMP lcol, lrow, l_a, l_b, &
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! !$OMP buffer, doubles, n_doubles, &
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! !$OMP tmp_det2, idx, l, kcol_prev, &
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! !$OMP singles_a, n_singles_a, singles_b, &
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! !$OMP n_singles_b, k8)
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! Alpha/Beta double excitations
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! =============================
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allocate( buffer($N_int,maxab), &
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singles_a(maxab), &
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singles_b(maxab), &
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doubles(maxab), &
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idx(maxab),c_contrib(N_st))
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kcol_prev=-1
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ASSERT (iend <= N_det)
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ASSERT (istart > 0)
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ASSERT (istep > 0)
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!!$OMP DO SCHEDULE(dynamic,64)
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do k_a=istart+ishift,iend,istep
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krow = psi_bilinear_matrix_rows(k_a)
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ASSERT (krow <= N_det_alpha_unique)
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kcol = psi_bilinear_matrix_columns(k_a)
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ASSERT (kcol <= N_det_beta_unique)
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tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
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tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
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if (kcol /= kcol_prev) then
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call get_all_spin_singles_$N_int( &
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psi_det_beta_unique, idx0, &
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tmp_det(1,2), N_det_beta_unique, &
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singles_b, n_singles_b)
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endif
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kcol_prev = kcol
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! Loop over singly excited beta columns
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! -------------------------------------
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do i=1,n_singles_b
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lcol = singles_b(i)
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tmp_det2(1:$N_int,2) = psi_det_beta_unique(1:$N_int, lcol)
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l_a = psi_bilinear_matrix_columns_loc(lcol)
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ASSERT (l_a <= N_det)
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do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - l_a
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lrow = psi_bilinear_matrix_rows(l_a)
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ASSERT (lrow <= N_det_alpha_unique)
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buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow)
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ASSERT (l_a <= N_det)
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idx(j) = l_a
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l_a = l_a+1
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enddo
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j = j-1
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call get_all_spin_singles_$N_int( &
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buffer, idx, tmp_det(1,1), j, &
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singles_a, n_singles_a )
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! Loop over alpha singles
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! -----------------------
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if(alpha_beta.or.spin_trace)then
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do k = 1,n_singles_a
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l_a = singles_a(k)
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ASSERT (l_a <= N_det)
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lrow = psi_bilinear_matrix_rows(l_a)
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ASSERT (lrow <= N_det_alpha_unique)
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tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
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c_contrib = 0.d0
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do l= 1, N_states
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c_1(l) = u_t(l,l_a)
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c_2(l) = u_t(l,k_a)
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c_contrib(l) = c_1(l) * c_2(l)
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enddo
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call orb_range_off_diagonal_double_to_two_rdm_ab_dm(tmp_det,tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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enddo
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endif
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enddo
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enddo
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! !$OMP END DO
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! !$OMP DO SCHEDULE(dynamic,64)
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do k_a=istart+ishift,iend,istep
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! Single and double alpha exitations
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! ===================================
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! Initial determinant is at k_a in alpha-major representation
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! -----------------------------------------------------------------------
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krow = psi_bilinear_matrix_rows(k_a)
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ASSERT (krow <= N_det_alpha_unique)
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|
||||
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:$N_int, lrow)
|
||||
c_contrib = 0.d0
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
c_contrib(l) = c_1(l) * c_2(l)
|
||||
enddo
|
||||
if(alpha_beta.or.spin_trace.or.alpha_alpha)then
|
||||
! increment the alpha/beta part for single excitations
|
||||
call orb_range_off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
||||
! increment the alpha/alpha part for single excitations
|
||||
call orb_range_off_diagonal_single_to_two_rdm_aa_dm(tmp_det,tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
|
||||
! Compute Hij for all alpha doubles
|
||||
! ----------------------------------
|
||||
|
||||
if(alpha_alpha.or.spin_trace)then
|
||||
do i=1,n_doubles
|
||||
l_a = doubles(i)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
c_contrib = 0.d0
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
c_contrib(l) += c_1(l) * c_2(l)
|
||||
enddo
|
||||
call orb_range_off_diagonal_double_to_two_rdm_aa_dm(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
||||
enddo
|
||||
endif
|
||||
|
||||
|
||||
! Single and double beta excitations
|
||||
! ==================================
|
||||
|
||||
|
||||
! Initial determinant is at k_a in alpha-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
|
||||
tmp_det(1:$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)
|
||||
c_contrib = 0.d0
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
c_contrib(l) = c_1(l) * c_2(l)
|
||||
enddo
|
||||
if(alpha_beta.or.spin_trace.or.beta_beta)then
|
||||
! increment the alpha/beta part for single excitations
|
||||
call orb_range_off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
||||
! increment the beta /beta part for single excitations
|
||||
call orb_range_off_diagonal_single_to_two_rdm_bb_dm(tmp_det, tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
||||
endif
|
||||
enddo
|
||||
|
||||
! 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)
|
||||
c_contrib = 0.d0
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
c_contrib(l) = c_1(l) * c_2(l)
|
||||
enddo
|
||||
call orb_range_off_diagonal_double_to_two_rdm_bb_dm(tmp_det(1,2),psi_det_alpha_unique(1, lcol),c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
enddo
|
||||
endif
|
||||
|
||||
|
||||
! 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)
|
||||
c_contrib = 0.d0
|
||||
do l = 1, N_states
|
||||
c_1(l) = u_t(l,k_a)
|
||||
c_contrib(l) += c_1(l) * c_1(l)
|
||||
enddo
|
||||
|
||||
call orb_range_diagonal_contrib_to_all_two_rdm_dm(tmp_det,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
||||
|
||||
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
|
||||
|
||||
|
|
@ -1,11 +1,11 @@
|
|||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, act_two_rdm_alpha_alpha_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
|
||||
BEGIN_PROVIDER [double precision, state_av_act_two_rdm_alpha_alpha_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
|
||||
implicit none
|
||||
double precision, allocatable :: state_weights(:)
|
||||
BEGIN_DOC
|
||||
! act_two_rdm_alpha_alpha_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-alpha electron pairs
|
||||
! state_av_act_two_rdm_alpha_alpha_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-alpha electron pairs
|
||||
! = <Psi| a^{\dagger}_i a^{\dagger}_j a_l a_k |Psi>
|
||||
END_DOC
|
||||
allocate(state_weights(N_states))
|
||||
|
|
@ -13,16 +13,16 @@
|
|||
integer :: ispin
|
||||
! condition for alpha/beta spin
|
||||
ispin = 1
|
||||
act_two_rdm_alpha_alpha_mo = 0.D0
|
||||
call orb_range_two_rdm_dm_nstates_openmp(act_two_rdm_alpha_alpha_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
state_av_act_two_rdm_alpha_alpha_mo = 0.D0
|
||||
call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_alpha_alpha_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, act_two_rdm_beta_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
|
||||
BEGIN_PROVIDER [double precision, state_av_act_two_rdm_beta_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
|
||||
implicit none
|
||||
double precision, allocatable :: state_weights(:)
|
||||
BEGIN_DOC
|
||||
! act_two_rdm_beta_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for beta-beta electron pairs
|
||||
! state_av_act_two_rdm_beta_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for beta-beta electron pairs
|
||||
! = <Psi| a^{\dagger}_i a^{\dagger}_j a_l a_k |Psi>
|
||||
END_DOC
|
||||
allocate(state_weights(N_states))
|
||||
|
|
@ -30,16 +30,16 @@
|
|||
integer :: ispin
|
||||
! condition for alpha/beta spin
|
||||
ispin = 2
|
||||
act_two_rdm_beta_beta_mo = 0.d0
|
||||
call orb_range_two_rdm_dm_nstates_openmp(act_two_rdm_beta_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
state_av_act_two_rdm_beta_beta_mo = 0.d0
|
||||
call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_beta_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, act_two_rdm_alpha_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
|
||||
BEGIN_PROVIDER [double precision, state_av_act_two_rdm_alpha_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
|
||||
implicit none
|
||||
double precision, allocatable :: state_weights(:)
|
||||
BEGIN_DOC
|
||||
! act_two_rdm_alpha_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-beta electron pairs
|
||||
! state_av_act_two_rdm_alpha_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-beta electron pairs
|
||||
! = <Psi| a^{\dagger}_{i,alpha} a^{\dagger}_{j,beta} a_{l,beta} a_{k,alpha} |Psi>
|
||||
END_DOC
|
||||
allocate(state_weights(N_states))
|
||||
|
|
@ -49,22 +49,22 @@
|
|||
print*,''
|
||||
print*,''
|
||||
print*,''
|
||||
print*,'providint act_two_rdm_alpha_beta_mo '
|
||||
print*,'providint state_av_act_two_rdm_alpha_beta_mo '
|
||||
ispin = 3
|
||||
print*,'ispin = ',ispin
|
||||
act_two_rdm_alpha_beta_mo = 0.d0
|
||||
call orb_range_two_rdm_dm_nstates_openmp(act_two_rdm_alpha_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
state_av_act_two_rdm_alpha_beta_mo = 0.d0
|
||||
call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_alpha_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, act_two_rdm_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
|
||||
BEGIN_PROVIDER [double precision, state_av_act_two_rdm_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! act_two_rdm_spin_trace_mo(i,j,k,l) = state average physicist spin trace two-body rdm restricted to the ACTIVE indices
|
||||
! state_av_act_two_rdm_spin_trace_mo(i,j,k,l) = state average physicist spin trace two-body rdm restricted to the ACTIVE indices
|
||||
! The active part of the two-electron energy can be computed as:
|
||||
!
|
||||
! \sum_{i,j,k,l = 1, n_act_orb} act_two_rdm_spin_trace_mo(i,j,k,l) * < ii jj | kk ll >
|
||||
! \sum_{i,j,k,l = 1, n_act_orb} state_av_act_two_rdm_spin_trace_mo(i,j,k,l) * < ii jj | kk ll >
|
||||
!
|
||||
! with ii = list_act(i), jj = list_act(j), kk = list_act(k), ll = list_act(l)
|
||||
END_DOC
|
||||
|
|
@ -74,10 +74,10 @@
|
|||
integer :: ispin
|
||||
! condition for alpha/beta spin
|
||||
ispin = 4
|
||||
act_two_rdm_spin_trace_mo = 0.d0
|
||||
state_av_act_two_rdm_spin_trace_mo = 0.d0
|
||||
integer :: i
|
||||
|
||||
call orb_range_two_rdm_dm_nstates_openmp(act_two_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine orb_range_two_rdm_dm_nstates_openmp(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_0,N_st,sze)
|
||||
subroutine orb_range_two_rdm_state_av_openmp(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_0,N_st,sze)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
|
@ -31,7 +31,7 @@ subroutine orb_range_two_rdm_dm_nstates_openmp(big_array,dim1,norb,list_orb,list
|
|||
size(u_t, 1), &
|
||||
N_det, N_st)
|
||||
|
||||
call orb_range_two_rdm_dm_nstates_openmp_work(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,1,N_det,0,1)
|
||||
call orb_range_two_rdm_state_av_openmp_work(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,1,N_det,0,1)
|
||||
deallocate(u_t)
|
||||
|
||||
do k=1,N_st
|
||||
|
|
@ -40,7 +40,7 @@ subroutine orb_range_two_rdm_dm_nstates_openmp(big_array,dim1,norb,list_orb,list
|
|||
|
||||
end
|
||||
|
||||
subroutine orb_range_two_rdm_dm_nstates_openmp_work(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
subroutine orb_range_two_rdm_state_av_openmp_work(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
|
@ -60,15 +60,15 @@ subroutine orb_range_two_rdm_dm_nstates_openmp_work(big_array,dim1,norb,list_orb
|
|||
|
||||
select case (N_int)
|
||||
case (1)
|
||||
call orb_range_two_rdm_dm_nstates_openmp_work_1(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
call orb_range_two_rdm_state_av_openmp_work_1(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (2)
|
||||
call orb_range_two_rdm_dm_nstates_openmp_work_2(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
call orb_range_two_rdm_state_av_openmp_work_2(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (3)
|
||||
call orb_range_two_rdm_dm_nstates_openmp_work_3(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
call orb_range_two_rdm_state_av_openmp_work_3(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (4)
|
||||
call orb_range_two_rdm_dm_nstates_openmp_work_4(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
call orb_range_two_rdm_state_av_openmp_work_4(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case default
|
||||
call orb_range_two_rdm_dm_nstates_openmp_work_N_int(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
call orb_range_two_rdm_state_av_openmp_work_N_int(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
end select
|
||||
end
|
||||
|
||||
|
|
@ -76,7 +76,7 @@ end
|
|||
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
subroutine orb_range_two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
|
@ -130,7 +130,7 @@ subroutine orb_range_two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,norb,l
|
|||
else if(ispin == 4)then
|
||||
spin_trace = .True.
|
||||
else
|
||||
print*,'Wrong parameter for ispin in general_two_rdm_dm_nstates_openmp_work'
|
||||
print*,'Wrong parameter for ispin in general_two_rdm_state_av_openmp_work'
|
||||
print*,'ispin = ',ispin
|
||||
stop
|
||||
endif
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user