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https://github.com/QuantumPackage/qp2.git
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159 lines
6.1 KiB
Fortran
159 lines
6.1 KiB
Fortran
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BEGIN_PROVIDER [double precision, act_2_rdm_ab_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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! 12 12
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! 1 2 1 2 == <ij|kl>
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! act_2_rdm_ab_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/beta electrons
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!
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! <Psi_{istate}| a^{\dagger}_{i \alpha} a^{\dagger}_{j \beta} a_{l \beta} a_{k \alpha} |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_{\alpha}^{act} * N_{\beta}^{act}
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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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!
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! !!!!! WARNING !!!!! For efficiency reasons, electron 1 is alpha, electron 2 is beta
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!
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! act_2_rdm_ab_mo(i,j,k,l,istate) = i:alpha, j:beta, j:alpha, l:beta
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!
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! Therefore you don't necessary have symmetry between electron 1 and 2
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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 alpha/beta spin
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print*,''
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print*,'Providing act_2_rdm_ab_mo '
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ispin = 3
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act_2_rdm_ab_mo = 0.d0
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provide mo_two_e_integrals_in_map
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call wall_time(wall_1)
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if(read_two_body_rdm_ab)then
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print*,'Reading act_2_rdm_ab_mo from disk ...'
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call ezfio_get_two_body_rdm_two_rdm_ab_disk(act_2_rdm_ab_mo)
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else
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call orb_range_2_rdm_openmp(act_2_rdm_ab_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_ab)then
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print*,'Writing act_2_rdm_ab_mo on disk ...'
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call ezfio_set_two_body_rdm_two_rdm_ab_disk(act_2_rdm_ab_mo)
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call ezfio_set_two_body_rdm_io_two_body_rdm_ab("Read")
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endif
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call wall_time(wall_2)
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print*,'Wall time to provide act_2_rdm_ab_mo',wall_2 - wall_1
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END_PROVIDER
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BEGIN_PROVIDER [double precision, act_2_rdm_aa_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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! act_2_rdm_aa_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of ALPHA/ALPHA electrons
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!
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! <Psi_{istate}| a^{\dagger}_{i \alpha} a^{\dagger}_{j \alpha} a_{l \alpha} a_{k \alpha} |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_{\alpha}^{act} * (N_{\alpha}^{act} - 1)/2
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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 alpha/beta spin
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print*,''
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print*,'Providing act_2_rdm_aa_mo '
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ispin = 1
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act_2_rdm_aa_mo = 0.d0
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call wall_time(wall_1)
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if(read_two_body_rdm_aa)then
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print*,'Reading act_2_rdm_aa_mo from disk ...'
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call ezfio_get_two_body_rdm_two_rdm_aa_disk(act_2_rdm_aa_mo)
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else
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call orb_range_2_rdm_openmp(act_2_rdm_aa_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_aa)then
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print*,'Writing act_2_rdm_aa_mo on disk ...'
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call ezfio_set_two_body_rdm_two_rdm_aa_disk(act_2_rdm_aa_mo)
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call ezfio_set_two_body_rdm_io_two_body_rdm_aa("Read")
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endif
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call wall_time(wall_2)
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print*,'Wall time to provide act_2_rdm_aa_mo',wall_2 - wall_1
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END_PROVIDER
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BEGIN_PROVIDER [double precision, act_2_rdm_bb_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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! act_2_rdm_bb_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of BETA/BETA electrons
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!
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! <Psi_{istate}| a^{\dagger}_{i \beta} a^{\dagger}_{j \beta} a_{l \beta} a_{k \beta} |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_{\beta}^{act} * (N_{\beta}^{act} - 1)/2
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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_bb_mo '
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ispin = 2
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act_2_rdm_bb_mo = 0.d0
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call wall_time(wall_1)
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if(read_two_body_rdm_bb)then
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print*,'Reading act_2_rdm_bb_mo from disk ...'
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call ezfio_get_two_body_rdm_two_rdm_bb_disk(act_2_rdm_bb_mo)
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else
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call orb_range_2_rdm_openmp(act_2_rdm_bb_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_bb)then
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print*,'Writing act_2_rdm_bb_mo on disk ...'
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call ezfio_set_two_body_rdm_two_rdm_bb_disk(act_2_rdm_bb_mo)
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call ezfio_set_two_body_rdm_io_two_body_rdm_bb("Read")
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endif
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call wall_time(wall_2)
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print*,'Wall time to provide act_2_rdm_bb_mo',wall_2 - wall_1
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END_PROVIDER
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BEGIN_PROVIDER [double precision, act_2_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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! act_2_rdm_spin_trace_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM
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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)/2
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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_spin_trace_mo '
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ispin = 4
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act_2_rdm_spin_trace_mo = 0.d0
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call wall_time(wall_1)
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if(read_two_body_rdm_spin_trace)then
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print*,'Reading act_2_rdm_spin_trace_mo from disk ...'
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call ezfio_get_two_body_rdm_two_rdm_spin_trace_disk(act_2_rdm_spin_trace_mo)
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else
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call orb_range_2_rdm_openmp(act_2_rdm_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_spin_trace)then
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print*,'Writing act_2_rdm_spin_trace_mo on disk ...'
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call ezfio_set_two_body_rdm_two_rdm_spin_trace_disk(act_2_rdm_spin_trace_mo)
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call ezfio_set_two_body_rdm_io_two_body_rdm_spin_trace("Read")
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endif
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call wall_time(wall_2)
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print*,'Wall time to provide act_2_rdm_spin_trace_mo',wall_2 - wall_1
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END_PROVIDER
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