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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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sbraccia 2006-06-18 20:38:42 +00:00
parent a5efdc8810
commit a3cebe7831
1 changed files with 5 additions and 6 deletions
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11
Modules/input_parameters.f90
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@ -927,19 +927,18 @@ MODULE input_parameters
DATA phase_space_allowed / 'full', 'coarse-grained' / DATA phase_space_allowed / 'full', 'coarse-grained' /
CHARACTER(LEN=80) :: ion_dynamics = 'none' CHARACTER(LEN=80) :: ion_dynamics = 'none'
! ion_dynamics = 'sd' | 'cg' | 'damp' | 'verlet' | 'bfgs' | ! ion_dynamics = 'sd' | 'cg' | 'damp' | 'verlet' | 'bfgs' | 'none'*
! 'old-bfgs' | 'none'*
! set how ions shold be moved ! set how ions shold be moved
! 'none' ions are kept fixed ! 'none' ions are kept fixed
! 'bfgs' a new BFGS algorithm is used to minimize ionic configuration ! 'bfgs' a BFGS algorithm is used to minimize ionic configuration
! 'sd' steepest descent algorithm is used to minimize ionic configuration ! 'sd' steepest descent algorithm is used to minimize ionic configuration
! 'cg' conjugate gradient algorithm is used to minimize ionic configuration ! 'cg' conjugate gradient algorithm is used to minimize ionic configuration
! 'damp' damped dynamics is used to propagate ions ! 'damp' damped dynamics is used to propagate ions
! 'verlet' standard Verlet algorithm is used to propagate ions ! 'verlet' standard Verlet algorithm is used to propagate ions
CHARACTER(LEN=80) :: ion_dynamics_allowed(8) CHARACTER(LEN=80) :: ion_dynamics_allowed(7)
DATA ion_dynamics_allowed / 'none', 'sd', 'cg', 'damp', & DATA ion_dynamics_allowed / 'none', 'sd', 'cg', &
'verlet', 'bfgs', 'beeman', 'langevin' / 'damp', 'verlet', 'bfgs', 'beeman' /
REAL(DP) :: ion_radius(nsx) = 0.5d0 REAL(DP) :: ion_radius(nsx) = 0.5d0
! pseudo-atomic radius of the i-th atomic species ! pseudo-atomic radius of the i-th atomic species