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https://github.com/QuantumPackage/qp2.git
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95 lines
3.9 KiB
Fortran
95 lines
3.9 KiB
Fortran
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BEGIN_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)]
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implicit none
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BEGIN_DOC
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! all_states_act_two_rdm_alpha_alpha_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha electrons
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!
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! 1/2 * <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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integer :: ispin
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! condition for alpha/beta spin
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ispin = 1
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all_states_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_PROVIDER
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BEGIN_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)]
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implicit none
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BEGIN_DOC
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! all_states_act_two_rdm_beta_beta_mo(i,j,k,l,istate) = STATE SPECIFIC 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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integer :: ispin
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! condition for alpha/beta spin
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ispin = 2
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all_states_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_PROVIDER
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BEGIN_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)]
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implicit none
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BEGIN_DOC
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! all_states_act_two_rdm_alpha_beta_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| 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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!
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! !!!!! WARNING !!!!! For efficiency reasons, electron 1 is alpha, electron 2 is beta
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!
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! all_states_act_two_rdm_alpha_beta_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 necessayr 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*,''
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print*,''
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print*,'providint all_states_act_two_rdm_alpha_beta_mo '
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ispin = 3
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print*,'ispin = ',ispin
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all_states_act_two_rdm_alpha_beta_mo = 0.d0
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call wall_time(wall_1)
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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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call wall_time(wall_2)
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print*,'Wall time to provide all_states_act_two_rdm_alpha_beta_mo',wall_2 - wall_1
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END_PROVIDER
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BEGIN_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)]
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implicit none
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BEGIN_DOC
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! all_states_act_two_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| 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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!
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! The active part of the two-electron energy for the state istate can be computed as:
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!
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! \sum_{i,j,k,l = 1, n_act_orb} all_states_act_two_rdm_spin_trace_mo(i,j,k,l,istate) * < 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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integer :: ispin,i,j,k,l,istate
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! condition for alpha/beta spin
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ispin = 4
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all_states_act_two_rdm_spin_trace_mo = 0.d0
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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_PROVIDER
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