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https://github.com/LCPQ/quantum_package
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65 lines
2.2 KiB
Fortran
65 lines
2.2 KiB
Fortran
BEGIN_PROVIDER [ double precision, one_body_dm_mo_detachment, (mo_tot_num,mo_tot_num,2:N_states) ]
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&BEGIN_PROVIDER [ double precision, one_body_dm_mo_attachment, (mo_tot_num,mo_tot_num,2:N_states) ]
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implicit none
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BEGIN_DOC
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! Detachment and attachment density matrices in MO basis
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END_DOC
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integer :: i,j, k, istate
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double precision :: km(mo_tot_num), kp(mo_tot_num)
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one_body_dm_mo_detachment = 0.d0
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one_body_dm_mo_attachment = 0.d0
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do istate=2,N_states
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km(:) = 0.d0
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kp(:) = 0.d0
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do i=1,mo_tot_num
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if (one_body_dm_mo_diff_eigvalues(i,istate) < 0) then
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km(i) = -one_body_dm_mo_diff_eigvalues(i,istate)
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else
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kp(i) = one_body_dm_mo_diff_eigvalues(i,istate)
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endif
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enddo
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! Attachment
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do k=1,mo_tot_num
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do j=1,mo_tot_num
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do i=1,mo_tot_num
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one_body_dm_mo_detachment(i,j,istate) = one_body_dm_mo_detachment(i,j,istate) + &
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one_body_dm_mo_diff_eigvectors(i,k,istate)*km(k)* &
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one_body_dm_mo_diff_eigvectors(j,k,istate)
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one_body_dm_mo_attachment(i,j,istate) = one_body_dm_mo_attachment(i,j,istate) + &
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one_body_dm_mo_diff_eigvectors(i,k,istate)*kp(k)* &
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one_body_dm_mo_diff_eigvectors(j,k,istate)
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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_body_dm_ao_detachment, (ao_num,ao_num,2:N_states) ]
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&BEGIN_PROVIDER [ double precision, one_body_dm_ao_attachment, (ao_num,ao_num,2:N_states) ]
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implicit none
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BEGIN_DOC
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! Detachment and attachment density matrices in AO basis
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END_DOC
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integer :: istate
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do istate=2,N_states
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call mo_to_ao_no_overlap( &
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one_body_dm_mo_attachment(1,1,istate), &
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size(one_body_dm_mo_attachment,1), &
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one_body_dm_ao_attachment(1,1,istate), &
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size(one_body_dm_ao_attachment,1) )
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call mo_to_ao_no_overlap( &
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one_body_dm_mo_detachment(1,1,istate), &
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size(one_body_dm_mo_detachment,1), &
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one_body_dm_ao_detachment(1,1,istate), &
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size(one_body_dm_ao_detachment,1) )
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enddo
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END_PROVIDER
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