Documentation for module extended_system_dynamics

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source: extended_system_dynamics.F
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public Subroutines/Functions:

SUBROUTINE
lnhc_barostat (nhc, npt, group)
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SUBROUTINElnhc_barostat(nhc, npt, group)

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Arguments:
POINTER
:: nhc ...
INTENT(inout)
:: npt(:,:) ...
INTEGER,
INTENT(in)
:: group ...

SUBROUTINElnhc_particles(nhc, molecule_kind_set, molecule_set, particle_set, local_molecules, group, shell_adiabatic, shell_particle_set, core_particle_set, vel, shell_vel, core_vel)

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Arguments:
POINTER
:: nhc ...
POINTER
:: molecule_kind_set(:) ...
POINTER
:: molecule_set(:) ...
POINTER
:: particle_set(:) ...
POINTER
:: local_molecules ...
INTEGER,
INTENT(in)
:: group ...
LOGICAL,
INTENT(in),
OPTIONAL
:: shell_adiabatic ...
OPTIONAL, POINTER
:: shell_particle_set(:) ...
OPTIONAL, POINTER
:: core_particle_set(:) ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: vel(:,:) ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: shell_vel(:,:) ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: core_vel(:,:) ...

SUBROUTINElnhc_shells(nhc, atomic_kind_set, particle_set, local_particles, group, shell_particle_set, core_particle_set, vel, shell_vel, core_vel)

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Arguments:
POINTER
:: nhc ...
POINTER
:: atomic_kind_set(:) ...
POINTER
:: particle_set(:) ...
POINTER
:: local_particles ...
INTEGER,
INTENT(in)
:: group ...
OPTIONAL, POINTER
:: shell_particle_set(:) ...
OPTIONAL, POINTER
:: core_particle_set(:) ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: vel(:,:) ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: shell_vel(:,:) ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: core_vel(:,:) ...

SUBROUTINEshell_scale_comv(atomic_kind_set, local_particles, particle_set, com_vel, shell_vel, core_vel)

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Arguments:
POINTER
:: atomic_kind_set(:) ...
POINTER
:: local_particles ...
POINTER
:: particle_set(:) ...
REAL(dp),
INTENT(in)
:: com_vel(:,:) ...
REAL(dp),
INTENT(inout)
:: shell_vel(:,:) ...
REAL(dp),
INTENT(inout)
:: core_vel(:,:) ...