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38 lines
1.0 KiB
Fortran
38 lines
1.0 KiB
Fortran
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BEGIN_PROVIDER [double precision, one_e_act_dm_beta_mo_for_dft, (n_act_orb,n_act_orb,N_states)]
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implicit none
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BEGIN_DOC
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! one_e_act_dm_beta_mo_for_dft = pure ACTIVE part of the ONE ELECTRON REDUCED DENSITY MATRIX for the BETA ELECTRONS
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END_DOC
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integer :: i,j,ii,jj,istate
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do istate = 1, N_states
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do ii = 1, n_act_orb
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i = list_act(ii)
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do jj = 1, n_act_orb
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j = list_act(jj)
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one_e_act_dm_beta_mo_for_dft(jj,ii,istate) = one_e_dm_mo_beta_for_dft(j,i,istate)
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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_act_dm_alpha_mo_for_dft, (n_act_orb,n_act_orb,N_states)]
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implicit none
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BEGIN_DOC
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! one_e_act_dm_alpha_mo_for_dft = pure ACTIVE part of the ONE ELECTRON REDUCED DENSITY MATRIX for the ALPHA ELECTRONS
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END_DOC
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integer :: i,j,ii,jj,istate
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do istate = 1, N_states
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do ii = 1, n_act_orb
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i = list_act(ii)
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do jj = 1, n_act_orb
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j = list_act(jj)
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one_e_act_dm_alpha_mo_for_dft(jj,ii,istate) = one_e_dm_mo_alpha_for_dft(j,i,istate)
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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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