40 lines
1.8 KiB
Fortran
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)]
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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,jstate) = 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_{jstate}>
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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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