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added density matrix nstates on AO basis
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@ -445,7 +445,7 @@ END_PROVIDER
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mo_beta = one_e_dm_mo_beta_average(j,i)
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! if(dabs(dm_mo).le.1.d-10)cycle
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one_e_dm_ao_alpha(l,k) += mo_coef(k,i) * mo_coef(l,j) * mo_alpha
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one_e_dm_ao_beta(l,k) += mo_coef(k,i) * mo_coef(l,j) * mo_beta
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one_e_dm_ao_beta(l,k) += mo_coef(k,i) * mo_coef(l,j) * mo_beta
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enddo
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enddo
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enddo
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@ -453,6 +453,36 @@ END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, one_e_dm_ao_alpha_nstates, (ao_num,ao_num,N_states) ]
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&BEGIN_PROVIDER [ double precision, one_e_dm_ao_beta_nstates, (ao_num,ao_num,N_states) ]
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BEGIN_DOC
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! One body density matrix on the |AO| basis : $\rho_{AO}(\alpha), \rho_{AO}(\beta)$.
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END_DOC
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implicit none
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integer :: i,j,k,l,istate
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double precision :: mo_alpha,mo_beta
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one_e_dm_ao_alpha_nstates = 0.d0
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one_e_dm_ao_beta_nstates = 0.d0
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do istate = 1, N_states
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do k = 1, ao_num
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do l = 1, ao_num
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do i = 1, mo_num
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do j = 1, mo_num
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mo_alpha = one_e_dm_mo_alpha(j,i,istate)
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mo_beta = one_e_dm_mo_beta(j,i,istate)
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! if(dabs(dm_mo).le.1.d-10)cycle
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one_e_dm_ao_alpha_nstates(l,k,istate) += mo_coef(k,i) * mo_coef(l,j) * mo_alpha
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one_e_dm_ao_beta_nstates(l,k,istate) += mo_coef(k,i) * mo_coef(l,j) * mo_beta
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enddo
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, one_e_dm_ao, (ao_num, ao_num)]
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implicit none
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BEGIN_DOC
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