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45 lines
893 B
Fortran
45 lines
893 B
Fortran
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program tc_bi_ortho
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BEGIN_DOC
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! TODO
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END_DOC
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implicit none
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my_grid_becke = .True.
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my_n_pt_r_grid = 30
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my_n_pt_a_grid = 50
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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call KMat_tilde_dump()
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end
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! ---
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subroutine KMat_tilde_dump()
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implicit none
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integer :: i, j, k, l
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PROVIDE mo_bi_ortho_tc_two_e_chemist
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print *, ' Kmat_tilde in chem notation'
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open(33, file='Kmat_tilde.dat', action='write')
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do l = 1, mo_num
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do k = 1, mo_num
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do j = 1, mo_num
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do i = 1, mo_num
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write(33, '(4(I4, 2X), 4X, E15.7)') i, j, k, l, mo_bi_ortho_tc_two_e_chemist(i,j,k,l)
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! TCHint convention
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!write(33, '(4(I4, 2X), 4X, E15.7)') i, j, k, l, mo_bi_ortho_tc_two_e_chemist(j,i,l,k)
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enddo
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enddo
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enddo
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enddo
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close(33)
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return
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end subroutine KMat_tilde_dump
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! ---
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