mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-27 15:02:05 +02:00
98 lines
3.9 KiB
Fortran
98 lines
3.9 KiB
Fortran
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BEGIN_PROVIDER [double precision, state_av_act_two_rdm_alpha_alpha_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
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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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! state_av_act_two_rdm_alpha_alpha_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha electrons
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!
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! <Psi| a^{\dagger}_{i \alpha} a^{\dagger}_{j \alpha} a_{l \alpha} a_{k \alpha} |Psi>
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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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allocate(state_weights(N_states))
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state_weights = state_average_weight
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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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state_av_act_two_rdm_alpha_alpha_mo = 0.D0
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call orb_range_two_rdm_state_av(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))
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END_PROVIDER
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BEGIN_PROVIDER [double precision, state_av_act_two_rdm_beta_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
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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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! state_av_act_two_rdm_beta_beta_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of beta electrons
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!
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! <Psi| a^{\dagger}_{i \beta} a^{\dagger}_{j \beta} a_{l \beta} a_{k \beta} |Psi>
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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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allocate(state_weights(N_states))
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state_weights = state_average_weight
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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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state_av_act_two_rdm_beta_beta_mo = 0.d0
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call orb_range_two_rdm_state_av(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))
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END_PROVIDER
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BEGIN_PROVIDER [double precision, state_av_act_two_rdm_alpha_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
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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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! state_av_act_two_rdm_alpha_beta_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha/beta electrons
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!
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! <Psi| a^{\dagger}_{i \alpha} a^{\dagger}_{j \beta} a_{l \beta} a_{k \alpha} |Psi>
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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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allocate(state_weights(N_states))
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state_weights = state_average_weight
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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 state_av_act_two_rdm_alpha_beta_mo '
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ispin = 3
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print*,'ispin = ',ispin
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state_av_act_two_rdm_alpha_beta_mo = 0.d0
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call orb_range_two_rdm_state_av(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))
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END_PROVIDER
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BEGIN_PROVIDER [double precision, state_av_act_two_rdm_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
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implicit none
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BEGIN_DOC
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! state_av_act_two_rdm_spin_trace_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM
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!
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! \sum_{\sigma, \sigma'} <Psi| a^{\dagger}_{i \sigma} a^{\dagger}_{j \sigma'} a_{l \sigma'} a_{k \sigma} |Psi>
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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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double precision, allocatable :: state_weights(:)
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allocate(state_weights(N_states))
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state_weights = state_average_weight
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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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state_av_act_two_rdm_spin_trace_mo = 0.d0
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integer :: i
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double precision :: wall_0,wall_1
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call wall_time(wall_0)
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print*,'providing the state average TWO-RDM ...'
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print*,'psi_det_size = ',psi_det_size
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print*,'N_det = ',N_det
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call orb_range_two_rdm_state_av(state_av_act_two_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,N_states,size(psi_coef,1))
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call wall_time(wall_1)
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print*,'Time to provide the state average TWO-RDM',wall_1 - wall_0
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END_PROVIDER
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