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qp2/src/two_body_rdm/act_2_transition_rdm.irp.f

40 lines
1.8 KiB
Fortran

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)]
implicit none
BEGIN_DOC
! act_2_rdm_trans_spin_trace_mo(i,j,k,l,istate,jstate) = STATE SPECIFIC physicist notation for 2rdm_trans
!
! \sum_{\sigma,\sigma'}<Psi_{istate}| a^{\dagger}_{i \sigma} a^{\dagger}_{j \sigma'} a_{l \sigma'} a_{k \sigma} |Psi_{jstate}>
!
! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO AN ACTIVE SPACE DEFINED BY "list_act"
!
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{elec}^{act} * (N_{elec}^{act} - 1)
!
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
END_DOC
integer :: ispin
double precision :: wall_1, wall_2
! condition for beta/beta spin
print*,''
print*,'Providing act_2_rdm_trans_spin_trace_mo '
character*(128) :: name_file
name_file = 'act_2_rdm_trans_spin_trace_mo'
ispin = 4
act_2_rdm_trans_spin_trace_mo = 0.d0
call wall_time(wall_1)
! if(read_two_body_rdm_trans_spin_trace)then
! print*,'Reading act_2_rdm_trans_spin_trace_mo from disk ...'
! call read_array_two_rdm_trans(n_act_orb,N_states,act_2_rdm_trans_spin_trace_mo,name_file)
! else
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))
! endif
! if(write_two_body_rdm_trans_spin_trace)then
! print*,'Writing act_2_rdm_trans_spin_trace_mo on disk ...'
! call write_array_two_rdm_trans(n_act_orb,n_states,act_2_rdm_trans_spin_trace_mo,name_file)
! call ezfio_set_two_body_rdm_trans_io_two_body_rdm_trans_spin_trace("Read")
! endif
act_2_rdm_trans_spin_trace_mo *= 2.d0
call wall_time(wall_2)
print*,'Wall time to provide act_2_rdm_trans_spin_trace_mo',wall_2 - wall_1
END_PROVIDER