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qp2/src/tools/diagonalize_h.irp.f

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program diagonalize_h
implicit none
BEGIN_DOC
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! Program that extracts the :option:`determinants n_states` lowest
! states of the Hamiltonian within the set of Slater determinants stored
! in the |EZFIO| directory.
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!
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! If :option:`determinants s2_eig` = |true|, it will retain only states
! which correspond to the desired value of
! :option:`determinants expected_s2`.
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!
END_DOC
read_wf = .True.
touch read_wf
call routine
end
subroutine routine
implicit none
call diagonalize_CI
print*,'N_det = ',N_det
call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
call print_mol_properties
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end