qs_local_properties Module Reference

Routines for calculating local energy and stress tensor. More...

Functions/Subroutines
subroutine, public	qs_local_energy (qs_env, energy_density)
	Routine to calculate the local energy.
subroutine, public	qs_local_stress (qs_env, stress_tensor, beta)
	Routine to calculate the local stress.

Detailed Description

Routines for calculating local energy and stress tensor.

Author

JGH

History

• 07.2019 created

Function/Subroutine Documentation

qs_local_energy()

subroutine, public qs_local_properties::qs_local_energy	(	type(qs_environment_type), pointer	qs_env,
		type(pw_r3d_rs_type), intent(inout)	energy_density
	)

Routine to calculate the local energy.

Parameters

qs_env	the qs_env to update
energy_density	...

History

07.2019 created

Author

JGH

Definition at line 79 of file qs_local_properties.F.

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qs_local_stress()

subroutine, public qs_local_properties::qs_local_stress	(	type(qs_environment_type), pointer	qs_env,
		type(pw_r3d_rs_type), dimension(:, :), intent(inout), optional	stress_tensor,
		real(kind=dp), intent(in), optional	beta
	)

Routine to calculate the local stress.

Parameters

qs_env	the qs_env to update
stress_tensor	...
beta	...

History

07.2019 created

Author

JGH

Definition at line 247 of file qs_local_properties.F.

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