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https://github.com/LCPQ/quantum_package
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30 lines
561 B
Fortran
30 lines
561 B
Fortran
program diag_and_save
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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 routine
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end
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subroutine routine
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implicit none
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print*,'N_det = ',N_det
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PROVIDE H_apply_buffer_allocated
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if (s2_eig) then
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call make_s2_eigenfunction
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endif
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call diagonalize_CI
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integer :: igood_state
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igood_state=1
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double precision, allocatable :: psi_coef_tmp(:)
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allocate(psi_coef_tmp(n_det))
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integer :: i
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do i = 1, N_det
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psi_coef_tmp(i) = psi_coef(i,igood_state)
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enddo
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call save_wavefunction_general(N_det,1,psi_det,n_det,psi_coef_tmp)
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deallocate(psi_coef_tmp)
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end
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