integrator_utils.F File Reference

#include "../base/base_uses.f90"

Go to the source code of this file.

Modules
module	integrator_utils
	Provides integrator utility routines for the integrators.

Functions/Subroutines
subroutine, public	integrator_utils::allocate_old (old, particle_set, npt)
	... More...
subroutine, public	integrator_utils::deallocate_old (old)
	... More...
subroutine, public	integrator_utils::allocate_tmp (md_env, tmp, nparticle, nshell, shell_adiabatic)
	allocate temporary variables to store positions and velocities used by the velocity-verlet integrator More...
subroutine, public	integrator_utils::update_dealloc_tmp (tmp, particle_set, shell_particle_set, core_particle_set, para_env, shell_adiabatic, pos, vel, should_deall_vel)
	update positions and deallocate temporary variable More...
subroutine, public	integrator_utils::get_s_ds (tmp, nparticle_kind, atomic_kind_set, local_particles, particle_set, dt, para_env, tmpv)
	... More...
elemental subroutine, public	integrator_utils::damp_veps (npt, gamma1, dt)
	provides damping for barostat via nph_uniaxial_damped dynamics More...
subroutine, public	integrator_utils::rattle_roll_setup (old, gci, atomic_kind_set, particle_set, local_particles, molecule_kind_set, molecule_set, local_molecules, vel, dt, cell, npt, simpar, virial, vector_v, roll_tol, iroll, infree, first, para_env, u)
	update veps using multiplier obtained from SHAKE More...
subroutine, public	integrator_utils::update_veps (box, npt, simpar, pv_kin, kin, virial, infree, virial_components)
	Routine to compute veps. More...
subroutine, public	integrator_utils::vv_first (tmp, atomic_kind_set, local_particles, particle_set, core_particle_set, shell_particle_set, nparticle_kind, shell_adiabatic, dt, u, lfixd_list)
	First half of the velocity-verlet algorithm : update velocity by half step and positions by full step. More...
subroutine, public	integrator_utils::vv_second (tmp, atomic_kind_set, local_particles, particle_set, core_particle_set, shell_particle_set, nparticle_kind, shell_adiabatic, dt, u)
	Second half of the velocity-verlet algorithm : update velocity by half step using the new forces. More...
subroutine, public	integrator_utils::variable_timestep (md_env, tmp, dt, simpar, para_env, atomic_kind_set, local_particles, particle_set, core_particle_set, shell_particle_set, nparticle_kind, shell_adiabatic, npt)
	Compute the timestep rescaling factor. More...