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fixed 1rdm in AO basis to be state-specific instead of average
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@ -309,6 +309,36 @@ END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, one_e_dm_ao_alpha_complex_nst, (ao_num,ao_num,N_states) ]
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&BEGIN_PROVIDER [ complex*16, one_e_dm_ao_beta_complex_nst, (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,ist
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complex*16 :: mo_alpha,mo_beta
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one_e_dm_ao_alpha_complex_nst = (0.d0,0.d0)
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one_e_dm_ao_beta_complex_nst = (0.d0,0.d0)
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do ist = 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_complex(j,i,ist)
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mo_beta = one_e_dm_mo_beta_complex(j,i,ist)
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! if(dabs(dm_mo).le.1.d-10)cycle
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one_e_dm_ao_alpha_complex_nst(l,k,ist) += dconjg(mo_coef_complex(k,i)) * mo_coef_complex(l,j) * mo_alpha
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one_e_dm_ao_beta_complex_nst(l,k,ist) += dconjg(mo_coef_complex(k,i)) * mo_coef_complex(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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!============================================!
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! !
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! kpts !
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@ -22,6 +22,6 @@ subroutine routine_save_one_e_dm_cplx
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END_DOC
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call ezfio_set_aux_quantities_data_one_e_dm_alpha_mo_complex(one_e_dm_mo_alpha_complex)
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call ezfio_set_aux_quantities_data_one_e_dm_beta_mo_complex(one_e_dm_mo_beta_complex)
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call ezfio_set_aux_quantities_data_one_e_dm_alpha_ao_complex(one_e_dm_ao_alpha_complex)
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call ezfio_set_aux_quantities_data_one_e_dm_beta_ao_complex(one_e_dm_ao_beta_complex)
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call ezfio_set_aux_quantities_data_one_e_dm_alpha_ao_complex(one_e_dm_ao_alpha_complex_nst)
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call ezfio_set_aux_quantities_data_one_e_dm_beta_ao_complex(one_e_dm_ao_beta_complex_nst)
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end
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