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https://github.com/LCPQ/quantum_package
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28 lines
689 B
Fortran
28 lines
689 B
Fortran
program alavi_graph
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implicit none
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integer :: exc(0:2,2,2),h1,p1,h2,p2,s1,s2
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double precision :: phase
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read_wf = .True.
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touch read_wf
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integer :: k,degree
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double precision :: hii
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do k=1,N_det
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call get_excitation_degree(psi_det(1,1,1),psi_det(1,1,k),degree,N_int)
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call i_H_j(psi_det(1,1,k),psi_det(1,1,k),N_int,hii)
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print*, k,abs(psi_coef(k,1)), hii,degree
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! if (degree == 2) then
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! call get_excitation(psi_det(1,1,1),psi_det(1,1,k),exc,degree,phase,N_int)
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! call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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! print*, h1,h2,hii, abs(psi_coef(k,1))
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! endif
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!
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enddo
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end
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!plot "test.dat" u (abs($2)):(abs($3)):4 w p palette |