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https://github.com/QuantumPackage/qp2.git
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86 lines
3.7 KiB
Fortran
86 lines
3.7 KiB
Fortran
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BEGIN_PROVIDER [double precision, state_av_act_two_rdm_openmp_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_openmp_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 = 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_openmp_alpha_alpha_mo = 0.D0
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call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_openmp_alpha_alpha_mo,n_act_orb,n_act_orb,list_act,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_openmp_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_openmp_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 = 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_openmp_beta_beta_mo = 0.d0
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call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_openmp_beta_beta_mo,n_act_orb,n_act_orb,list_act,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_openmp_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_openmp_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 = 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_openmp_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_openmp_alpha_beta_mo = 0.d0
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call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_openmp_alpha_beta_mo,n_act_orb,n_act_orb,list_act,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_openmp_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_openmp_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} state_av_act_two_rdm_openmp_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 = 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_openmp_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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call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_openmp_spin_trace_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),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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