mirror of https://gitlab.com/QEF/q-e.git
Cleanup. C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3187 c92efa57-630b-4861-b058-cf58834340f0
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@ -927,19 +927,18 @@ MODULE input_parameters
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DATA phase_space_allowed / 'full', 'coarse-grained' /
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CHARACTER(LEN=80) :: ion_dynamics = 'none'
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! ion_dynamics = 'sd' | 'cg' | 'damp' | 'verlet' | 'bfgs' |
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! 'old-bfgs' | 'none'*
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! ion_dynamics = 'sd' | 'cg' | 'damp' | 'verlet' | 'bfgs' | 'none'*
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! set how ions shold be moved
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! 'none' ions are kept fixed
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! 'bfgs' a new BFGS algorithm is used to minimize ionic configuration
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! 'bfgs' a BFGS algorithm is used to minimize ionic configuration
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! 'sd' steepest descent algorithm is used to minimize ionic configuration
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! 'cg' conjugate gradient algorithm is used to minimize ionic configuration
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! 'damp' damped dynamics is used to propagate ions
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! 'verlet' standard Verlet algorithm is used to propagate ions
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CHARACTER(LEN=80) :: ion_dynamics_allowed(8)
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DATA ion_dynamics_allowed / 'none', 'sd', 'cg', 'damp', &
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'verlet', 'bfgs', 'beeman', 'langevin' /
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CHARACTER(LEN=80) :: ion_dynamics_allowed(7)
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DATA ion_dynamics_allowed / 'none', 'sd', 'cg', &
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'damp', 'verlet', 'bfgs', 'beeman' /
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REAL(DP) :: ion_radius(nsx) = 0.5d0
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! pseudo-atomic radius of the i-th atomic species
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