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quantum_package/plugins/analyze_wf/attachment.irp.f
2017-09-13 16:51:46 +02:00

65 lines
2.2 KiB
Fortran

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