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removed the systematic save of MOs in casscf
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@ -99,8 +99,8 @@ subroutine run
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mo_coef = NewOrbs
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mo_coef = NewOrbs
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mo_occ = occnum
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mo_occ = occnum
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call save_mos
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if(.not.converged)then
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if(.not.converged)then
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call save_mos
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iteration += 1
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iteration += 1
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if(norm_grad_vec2.gt.0.01d0)then
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if(norm_grad_vec2.gt.0.01d0)then
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N_det = N_states
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N_det = N_states
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@ -1,9 +1,9 @@
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BEGIN_PROVIDER [double precision, act_2_rdm_trans_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states,N_states)]
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BEGIN_PROVIDER [double precision, act_2_rdm_trans_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states,N_states)]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! act_2_rdm_trans_spin_trace_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2rdm_trans
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! act_2_rdm_trans_spin_trace_mo(i,j,k,l,istate,jstate) = STATE SPECIFIC physicist notation for 2rdm_trans
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!
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!
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! \sum_{\sigma,\sigma'}<Psi_{istate}| a^{\dagger}_{i \sigma} a^{\dagger}_{j \sigma'} a_{l \sigma'} a_{k \sigma} |Psi_{istate}>
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! \sum_{\sigma,\sigma'}<Psi_{istate}| a^{\dagger}_{i \sigma} a^{\dagger}_{j \sigma'} a_{l \sigma'} a_{k \sigma} |Psi_{jstate}>
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!
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!
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! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO AN ACTIVE SPACE DEFINED BY "list_act"
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! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO AN ACTIVE SPACE DEFINED BY "list_act"
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!
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!
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