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62 lines
2.1 KiB
Fortran
62 lines
2.1 KiB
Fortran
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BEGIN_PROVIDER [double precision, 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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allocate(state_weights(N_states))
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state_weights = 1.d0/dble(N_states)
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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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act_two_rdm_alpha_alpha_mo = 0.D0
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call orb_range_two_rdm_dm_nstates_openmp(act_two_rdm_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, 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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allocate(state_weights(N_states))
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state_weights = 1.d0/dble(N_states)
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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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act_two_rdm_beta_beta_mo = 0.d0
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call orb_range_two_rdm_dm_nstates_openmp(act_two_rdm_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, 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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allocate(state_weights(N_states))
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state_weights = 1.d0/dble(N_states)
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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 act_two_rdm_alpha_beta_mo '
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ispin = 3
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print*,'ispin = ',ispin
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act_two_rdm_alpha_beta_mo = 0.d0
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call orb_range_two_rdm_dm_nstates_openmp(act_two_rdm_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, 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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double precision, allocatable :: state_weights(:)
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allocate(state_weights(N_states))
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state_weights = 1.d0/dble(N_states)
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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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act_two_rdm_spin_trace_mo = 0.d0
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call orb_range_two_rdm_dm_nstates_openmp(act_two_rdm_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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END_PROVIDER
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