Documentation for module md_run

Perform a molecular dynamics (MD) run using QUICKSTEP

source: md_run.F
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public Subroutines/Functions:

Main driver module for Molecular Dynamics

SUBROUTINEqs_mol_dyn(force_env, globenv, averages, rm_restart_info, hmc_e_initial, hmc_e_final, mdctrl)

Main driver module for Molecular Dynamics

Arguments:
POINTER
:: force_env ...
POINTER
:: globenv ...
OPTIONAL, POINTER
:: averages ...
LOGICAL,
INTENT(in),
OPTIONAL
:: rm_restart_info ...
REAL(dp),
OPTIONAL
:: hmc_e_initial ...
REAL(dp),
OPTIONAL
:: hmc_e_final ...
OPTIONAL, POINTER
:: mdctrl ...