virial_methods Module Reference

Functions/Subroutines
subroutine, public	virial_update (virial, subsys, para_env)
	Updates the virial given the virial and subsys.
subroutine, public	virial_evaluate (atomic_kind_set, particle_set, local_particles, virial, igroup)
	Computes the kinetic part of the pressure tensor and updates the full VIRIAL (PV)
pure subroutine, public	virial_pair_force (pv_virial, f0, force, rab)
	Computes the contribution to the stress tensor from two-body pair-wise forces.
subroutine, public	write_stress_tensor_components (virial, iw, cell, unit_string)
	...
pure real(kind=dp) function, public	one_third_sum_diag (a)
	...
subroutine, public	write_stress_tensor (pv_virial, iw, cell, unit_string, numerical)
	Print stress tensor to output file.

Detailed Description

History

JGH [04042007] code refactoring

Function/Subroutine Documentation

virial_update()

subroutine, public virial_methods::virial_update	(	type(virial_type), intent(inout)	virial,
		type(cp_subsys_type), pointer	subsys,
		type(mp_para_env_type), pointer	para_env
	)

Updates the virial given the virial and subsys.

Parameters

virial	...
subsys	...
para_env	...

History

none

Author

Teodoro Laino [tlaino] - 03.2008 - Zurich University

Definition at line 51 of file virial_methods.F.

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virial_evaluate()

subroutine, public virial_methods::virial_evaluate	(	type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		type(distribution_1d_type), pointer	local_particles,
		type(virial_type), intent(inout)	virial,
		class(mp_comm_type), intent(in)	igroup
	)

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

Parameters

atomic_kind_set	...
particle_set	...
local_particles	...
virial	...
igroup	...

History

none

Author

CJM

Definition at line 81 of file virial_methods.F.

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virial_pair_force()

pure subroutine, public virial_methods::virial_pair_force	(	real(kind=dp), dimension(3, 3), intent(inout)	pv_virial,
		real(kind=dp), intent(in)	f0,
		real(kind=dp), dimension(3), intent(in)	force,
		real(kind=dp), dimension(3), intent(in)	rab
	)

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

Parameters

pv_virial	...
f0	...
force	...
rab	...

History

none

Author

JGH

Definition at line 141 of file virial_methods.F.

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write_stress_tensor_components()

subroutine, public virial_methods::write_stress_tensor_components	(	type(virial_type), intent(in)	virial,
		integer, intent(in)	iw,
		type(cell_type), pointer	cell,
		character(len=default_string_length), intent(in)	unit_string
	)

...

Parameters

virial	...
iw	...
cell	...
unit_string	...

History

• Revised virial components (14.10.2020, MK)

Author

JGH

Definition at line 166 of file virial_methods.F.

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one_third_sum_diag()

pure real(kind=dp) function, public virial_methods::one_third_sum_diag

(

real(kind=dp), dimension(3, 3), intent(in)

a

)

...

Parameters

a

...

Returns

...

Definition at line 243 of file virial_methods.F.

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write_stress_tensor()

subroutine, public virial_methods::write_stress_tensor	(	real(kind=dp), dimension(3, 3), intent(in)	pv_virial,
		integer, intent(in)	iw,
		type(cell_type), pointer	cell,
		character(len=default_string_length), intent(in)	unit_string,
		logical, intent(in)	numerical
	)

Print stress tensor to output file.

Parameters

pv_virial	...
iw	...
cell	...
unit_string	...
numerical	...

Author

MK (26.08.2010)

Definition at line 260 of file virial_methods.F.

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