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53 lines
941 B
Fortran
53 lines
941 B
Fortran
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! ---
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program tc_bi_ortho_prop
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BEGIN_DOC
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! TODO : Put the documentation of the program here
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END_DOC
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implicit none
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print *, 'Hello world'
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my_grid_becke = .True.
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PROVIDE tc_grid1_a tc_grid1_r
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my_n_pt_r_grid = tc_grid1_r
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my_n_pt_a_grid = tc_grid1_a
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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read_wf = .True.
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touch read_wf
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!call routine_diag
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call test
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end
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! ---
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subroutine test
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implicit none
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integer :: i
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print*,'TC Dipole components'
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do i= 1, 3
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print*,tc_bi_ortho_dipole(i,1)
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enddo
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integer, allocatable :: occ(:,:)
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integer :: n_occ_ab(2)
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allocate(occ(N_int*bit_kind_size,2))
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call bitstring_to_list_ab(ref_bitmask, occ, n_occ_ab, N_int)
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integer :: ispin,j,jorb
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double precision :: accu
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accu = 0.d0
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do ispin=1, 2
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do i = 1, n_occ_ab(ispin)
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jorb = occ(i,ispin)
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accu += mo_bi_orth_bipole_z(jorb,jorb)
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enddo
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enddo
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print*,'accu = ',accu
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end
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