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qp2/src/tools/diagonalize_h.irp.f
2019-01-25 11:39:31 +01:00

21 lines
609 B
Fortran

program diagonalize_h
implicit none
BEGIN_DOC
! Program that extracts the :option:`determinants n_states` lowest states of the Hamiltonian within the set of Slater determinants stored in the EZFIO folder.
!
! If :option:`determinants s2_eig` = True, it will retain only states
!
! which corresponds to the desired value of :option:`determinants expected_s2`.
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)
end