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add normalize_dm
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@ -16,3 +16,10 @@ doc: Type of density
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doc: if [no_core_dm] then all elements of the density matrix involving at least one orbital set as core are set to zero
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interface: ezfio, provider, ocaml
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default: full_density
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[normalize_dm]
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type: logical
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doc: Type of density
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doc: if .True., then you normalize the no_core_dm to elec_alpha_num - n_core_orb and elec_beta_num - n_core_orb
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interface: ezfio, provider, ocaml
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default: True
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@ -29,6 +29,20 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_alpha_for_dft, (mo_num,mo_num, N_s
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one_e_dm_mo_alpha_for_dft(i,j,:) = 0.d0
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enddo
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enddo
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if(normalize_dm)then
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double precision :: elec_alpha_frozen_num, elec_alpha_valence(N_states)
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elec_alpha_frozen_num = elec_alpha_num - n_core_orb
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elec_alpha_valence = 0.d0
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integer :: istate
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do istate = 1, N_states
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do i = 1, mo_num
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elec_alpha_valence(istate) += one_e_dm_mo_alpha_for_dft(i,i,istate)
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enddo
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elec_alpha_valence(istate) = elec_alpha_frozen_num/elec_alpha_valence(istate)
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one_e_dm_mo_alpha_for_dft(:,:,istate) = one_e_dm_mo_alpha_for_dft(:,:,istate) * elec_alpha_valence(istate)
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enddo
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endif
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endif
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END_PROVIDER
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@ -64,6 +78,19 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_beta_for_dft, (mo_num,mo_num, N_st
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one_e_dm_mo_beta_for_dft(i,j,:) = 0.d0
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enddo
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enddo
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if(normalize_dm)then
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double precision :: elec_beta_valence(N_states),elec_beta_frozen_num
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elec_beta_frozen_num = elec_beta_num - n_core_orb
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elec_beta_valence = 0.d0
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integer :: istate
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do istate = 1, N_states
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do i = 1, mo_num
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elec_beta_valence(istate) += one_e_dm_mo_beta_for_dft(i,i,istate)
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enddo
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elec_beta_valence(istate) = elec_beta_frozen_num/elec_beta_valence(istate)
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one_e_dm_mo_beta_for_dft(:,:,istate) = one_e_dm_mo_beta_for_dft(:,:,istate) * elec_beta_valence(istate)
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enddo
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endif
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endif
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END_PROVIDER
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