Documentation for module virial_methods

...

source: virial_methods.F
Loading...

public Subroutines/Functions:

Computes the kinetic part of the pressure tensor and updates the full VIRIAL (PV)
SUBROUTINE PURE
virial_pair_force (pv_virial, f0, force, rab)
Computes the contribution to the stress tensor from two-body pair-wise forces
Updates the virial given the virial and subsys

SUBROUTINEvirial_evaluate(atomic_kind_set, particle_set, local_particles, virial, igroup)

Computes the kinetic part of the pressure tensor and updates the full VIRIAL (PV)

Arguments:
POINTER
:: atomic_kind_set(:) ...
POINTER
:: particle_set(:) ...
POINTER
:: local_particles ...
INTENT(inout)
:: virial ...
INTEGER,
INTENT(in)
:: igroup ...

PURE SUBROUTINEvirial_pair_force(pv_virial, f0, force, rab)

Computes the contribution to the stress tensor from two-body pair-wise forces

Arguments:
REAL(dp),
INTENT(inout)
:: pv_virial(3,3) ...
REAL(dp),
INTENT(in)
:: f0 ...
REAL(dp),
INTENT(in)
:: force(3) ...
REAL(dp),
INTENT(in)
:: rab(3) ...

SUBROUTINEvirial_update(virial, subsys, para_env)

Updates the virial given the virial and subsys

Arguments:
INTENT(inout)
:: virial ...
POINTER
:: subsys ...
POINTER
:: para_env ...