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https://github.com/QuantumPackage/qp2.git
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98 lines
1.6 KiB
Fortran
98 lines
1.6 KiB
Fortran
program print_detweights
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implicit none
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read_wf = .True.
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touch read_wf
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call print_exc()
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!call main()
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end
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! ---
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subroutine main()
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implicit none
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integer :: i
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integer :: degree
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integer :: ios
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integer, allocatable :: deg(:), ii(:), deg_sorted(:)
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double precision, allocatable :: c(:)
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PROVIDE N_int
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PROVIDE N_det
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PROVIDE psi_det
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PROVIDe psi_coef
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allocate(deg(N_det), ii(N_det), deg_sorted(N_det), c(N_det))
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do i = 1, N_det
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call debug_det(psi_det(1,1,i), N_int)
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call get_excitation_degree(psi_det(1,1,i), psi_det(1,1,1), degree, N_int)
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ii (i) = i
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deg(i) = degree
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c (i) = dabs(psi_coef(i,1))
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enddo
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call dsort(c, ii, N_det)
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do i = 1, N_det
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deg_sorted(i) = deg(ii(i))
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print *, deg_sorted(i), c(i)
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enddo
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print *, ' saving psi'
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! Writing output in binary format
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open(unit=10, file="coef.bin", status="replace", action="write", iostat=ios, form="unformatted")
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if(ios /= 0) then
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print *, ' Error opening file!'
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stop
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endif
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write(10) N_det
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write(10) deg_sorted
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write(10) c
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close(10)
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deallocate(deg, ii, deg_sorted, c)
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end
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! ---
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subroutine print_exc()
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implicit none
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integer :: i
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integer, allocatable :: deg(:)
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PROVIDE N_int
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PROVIDE N_det
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PROVIDE psi_det
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allocate(deg(N_det))
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do i = 1, N_det
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call get_excitation_degree(psi_det(1,1,1), psi_det(1,1,i), deg(i), N_int)
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enddo
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open(unit=10, file="exc.dat", action="write")
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write(10,*) N_det
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write(10,*) deg
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close(10)
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deallocate(deg)
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end
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