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38 lines
676 B
Fortran
38 lines
676 B
Fortran
program dmc_dress_multistate
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BEGIN_DOC
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! Program that extracts the lowest states of the Hamiltonian dressed by the QMC
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! dressing vector stored in :option:`dmc_dressing dmc_delta_h`
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!
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END_DOC
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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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call save_wavefunction_general(N_det, N_states, psi_det_sorted, size(psi_coef_sorted, 1), psi_coef_sorted)
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end
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! ---
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subroutine routine
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implicit none
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integer :: k
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do k = 1, N_states
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print *, ' state:', k
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psi_coef(1:N_det,k) = ci_eigenvectors_nonsym_dressed(1:N_det,k)
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print *, 'E = ', ci_energy_nonsym_dressed(k) + nuclear_repulsion
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enddo
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SOFT_TOUCH psi_coef
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end
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! ---
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