Elements

classical_args -- character(STRING_LENGTH)

Arguments used to initialise classical potential

classical_args_str -- character(STRING_LENGTH)

Arguments used by Calc Potential

classical_force_reweight, minim_gfac -- real(dp)

minim_force_tol, minim_energy_tol -- real(dp)

simulation_spring_constant -- real(dp)

qm_args -- character(STRING_LENGTH)

Arguments used to initialise QM potential

qm_args_str -- character(STRING_LENGTH)

Arguments used by QM potential

minim_end, simulation_hybrid, simulation_restart -- logical

simulation_climbing, simulation_newtangent -- logical

chain_mobile_last, chain_mobile_first -- logical

minim_end_method -- character(STRING_LENGTH)

Minimisation method: use cg for conjugate gradients or sd for steepest descent. See minim() in libAtoms/minimisation.f95 for details.

minim_end_tol -- real(dp)

Target force tolerance - geometry optimisation is considered to be converged when $\vert\mathbf{f}\vert^2 <$ tol

minim_end_eps_guess -- real(dp)

Initial guess for line search step size $\epsilon$.

minim_end_max_steps -- integer

Maximum number of minimisation steps.

minim_end_linminroutine -- character(STRING_LENGTH)

Linmin routine, e.g. FAST_LINMIN for classical potentials with total energy, or LINMIN_DERIV when doing a LOTF hybrid simulation and only forces are available.

minim_max_steps, io_print_interval -- integer

simulation_climbing_steps, chain_nfix -- integer

chain_nimages -- integer

io_verbosity -- integer

Output verbosity. In XML file, this should be specified as one of

simulation_method, chain_first_conf -- character(STRING_LENGTH)

chain_last_conf -- character(STRING_LENGTH)

simulation_freq_rep -- integer

Frequency of reparametrization for string method

initialise interface