force_env_utils.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	force_env_utils
	Util force_env module.

Functions/Subroutines
subroutine, public	force_env_utils::force_env_shake (force_env, dt, shake_tol, log_unit, lagrange_mult, dump_lm, pos, vel, compold, reset)
	perform shake (enforcing of constraints)
subroutine, public	force_env_utils::force_env_rattle (force_env, dt, shake_tol, log_unit, lagrange_mult, dump_lm, vel, reset)
	perform rattle (enforcing of constraints on velocities) This routine can be easily adapted to performe rattle on whatever other vector different from forces..
subroutine, public	force_env_utils::rescale_forces (force_env)
	Rescale forces if requested.
subroutine, public	force_env_utils::write_forces (particles, iw, label, ndigits, total_force, grand_total_force, zero_force_core_shell_atom)
	Write forces.
subroutine, public	force_env_utils::write_atener (iounit, particles, atener, label)
	Write the atomic coordinates, types, and energies.