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BEGI N _ PROVIDER [ double precision , all_states_act_two_rdm_alpha_alpha_mo , (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
impl i cit none
doub l e precision , allocatable :: state_weights ( : )
BEGI N _ DOC
! all_states_act_two_rdm_alpha_alpha_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-alpha electron pairs
! = <Psi| a^{\dagger}_i a^{\dagger}_j a_l a_k |Psi>
END_ D OC
allo c ate ( state_weights ( N_states ) )
stat e _ weights = 1.d0 / dble ( N_states )
inte g er :: ispin
! condition for alpha/beta spin
ispi n = 1
all_ s tates_act_two_rdm_alpha_alpha_mo = 0.D0
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call orb_range_all_states_two_rdm ( all_states_act_two_rdm_alpha_alpha_mo ,n_act_orb,n_act_orb,list_act,list_act_reverse,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
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END_ P ROVIDER
BEGI N _ PROVIDER [ double precision , all_states_act_two_rdm_beta_beta_mo , (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
impl i cit none
doub l e precision , allocatable :: state_weights ( : )
BEGI N _ DOC
! all_states_act_two_rdm_beta_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for beta-beta electron pairs
! = <Psi| a^{\dagger}_i a^{\dagger}_j a_l a_k |Psi>
END_ D OC
allo c ate ( state_weights ( N_states ) )
stat e _ weights = 1.d0 / dble ( N_states )
inte g er :: ispin
! condition for alpha/beta spin
ispi n = 2
all_ s tates_act_two_rdm_beta_beta_mo = 0.d0
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call orb_range_all_states_two_rdm ( all_states_act_two_rdm_beta_beta_mo , n _act_orb,n_act_orb,list_act,list_act_reverse,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
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END_ P ROVIDER
BEGI N _ PROVIDER [ double precision , all_states_act_two_rdm_alpha_beta_mo , (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
impl i cit none
doub l e precision , allocatable :: state_weights ( : )
BEGI N _ DOC
! all_states_act_two_rdm_alpha_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-beta electron pairs
! = <Psi| a^{\dagger}_{i,alpha} a^{\dagger}_{j,beta} a_{l,beta} a_{k,alpha} |Psi>
END_ D OC
allo c ate ( state_weights ( N_states ) )
stat e _ weights = 1.d0 / dble ( N_states )
inte g er :: ispin
! condition for alpha/beta spin
prin t * , ''
prin t * , ''
prin t * , ''
prin t * , 'providint all_states_act_two_rdm_alpha_beta_mo '
ispi n = 3
prin t * , 'ispin = ' , ispin
all_ s tates_act_two_rdm_alpha_beta_mo = 0.d0
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call orb_range_all_states_two_rdm ( all_states_act_two_rdm_alpha_beta_mo , n_act_orb,n_act_orb,list_act,list_act_reverse,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
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END_ P ROVIDER
BEGI N _ PROVIDER [ double precision , all_states_act_two_rdm_spin_trace_mo , (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
impl i cit none
BEGI N _ DOC
! all_states_act_two_rdm_spin_trace_mo(i,j,k,l) = state average physicist spin trace two-body rdm restricted to the ACTIVE indices
! The active part of the two-electron energy can be computed as:
!
! \sum_{i,j,k,l = 1, n_act_orb} all_states_act_two_rdm_spin_trace_mo(i,j,k,l) * < ii jj | kk ll >
!
! with ii = list_act(i), jj = list_act(j), kk = list_act(k), ll = list_act(l)
END_ D OC
doub l e precision , allocatable :: state_weights ( : )
allo c ate ( state_weights ( N_states ) )
stat e _ weights = 1.d0 / dble ( N_states )
inte g er :: ispin
! condition for alpha/beta spin
ispi n = 4
all_ s tates_act_two_rdm_spin_trace_mo = 0.d0
inte g er :: i
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call orb_range_all_states_two_rdm ( all_states_act_two_rdm_spin_trace_mo , n_act_orb,n_act_orb,list_act,list_act_reverse,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
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END_ P ROVIDER