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73 lines
1.4 KiB
Fortran
73 lines
1.4 KiB
Fortran
program print_hamiltonian
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implicit none
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BEGIN_DOC
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! Prints the Hamiltonian matrix defined in the space of determinants
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! present in the |EZFIO| directory.
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END_DOC
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! this has to be done in order to be sure that N_det, psi_det and
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! psi_coef_sorted are the wave function stored in the |EZFIO| directory.
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read_wf = .True.
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touch read_wf
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if (is_complex) then
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call run_complex
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else
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call run
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endif
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end
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subroutine run
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implicit none
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integer :: i, j
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double precision :: hij
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do j=1,N_det
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do i=1,N_det
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call i_H_j(psi_det(1,1,i), psi_det(1,1,j), N_int, hij)
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if (dabs(hij) > 1.d-20) then
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print *, i, j, hij
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endif
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enddo
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enddo
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end
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subroutine run_complex
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implicit none
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integer :: i, j
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complex*16 :: hij
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double precision :: s2
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print*,'i,j,Hij'
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do j=1,N_det
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do i=1,N_det
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call i_h_j_complex(psi_det(1,1,i), psi_det(1,1,j), N_int, hij)
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if (cdabs(hij) > 1.d-20) then
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print *, i, j, dble(hij), dimag(hij)
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endif
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enddo
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enddo
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print*,'i,j,S2ij'
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do j=1,N_det
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do i=1,N_det
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call get_s2(psi_det(1,1,i), psi_det(1,1,j), N_int, s2)
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if (dabs(s2) > 1.d-20) then
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print *, i, j, s2
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endif
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enddo
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enddo
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! use bitmasks
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integer :: degree
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print*,'i,j,degij'
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do j=1,N_det
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do i=1,N_det
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call get_excitation_degree(psi_det(1,1,i), psi_det(1,1,j), degree, N_int)
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if (degree.le.2) then
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print *, i, j, degree
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endif
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enddo
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enddo
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end
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