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https://github.com/LCPQ/quantum_package
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39 lines
874 B
Fortran
39 lines
874 B
Fortran
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program dump_one_body_mos
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implicit none
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BEGIN_DOC
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! Output density matrices of all the states
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END_DOC
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read_wf = .True.
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TOUCH read_wf
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call run()
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end
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subroutine run
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implicit none
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integer :: istate
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integer, parameter :: iunit = 66
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character*(64) :: filename, fmt
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integer :: i,j,k
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write(fmt,'(''('',I4.4,''(X,E20.14))'')') mo_tot_num
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do istate=1,N_states
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write(filename,'(''state.'',I2.2)') istate
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open(unit=iunit, form='formatted', file=filename)
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write(iunit,*) mo_tot_num
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do j=1,mo_tot_num
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write(iunit,fmt) one_body_dm_mo_alpha(1:mo_tot_num,j,istate) + one_body_dm_mo_beta(1:mo_tot_num,j,istate)
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enddo
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enddo
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call run2()
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end
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subroutine run2
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integer :: i,j, istate
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print *, 'Phi_S'
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do i=2,N_states
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print *, i, Phi_S(i)
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enddo
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end
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