lri_forces Module Reference

Calculates forces for LRIGPW method lri : local resolution of the identity. More...

Functions/Subroutines
subroutine, public	calculate_lri_forces (lri_env, lri_density, qs_env, pmatrix, atomic_kind_set)
	calculates the lri forces More...
subroutine, public	calculate_ri_forces (lri_env, lri_density, qs_env, pmatrix, atomic_kind_set)
	calculates the ri forces More...

Detailed Description

Calculates forces for LRIGPW method lri : local resolution of the identity.

History

created Dorothea Golze [03.2014] refactoring and distant pair approximation JGH [08.2017]

Authors

Dorothea Golze

Function/Subroutine Documentation

calculate_lri_forces()

subroutine, public lri_forces::calculate_lri_forces	(	type(lri_environment_type), pointer	lri_env,
		type(lri_density_type), pointer	lri_density,
		type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:, :), pointer	pmatrix,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set
	)

calculates the lri forces

Parameters

lri_env	...
lri_density	...
qs_env	...
pmatrix	density matrix
atomic_kind_set	...

Definition at line 80 of file lri_forces.F.

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calculate_ri_forces()

subroutine, public lri_forces::calculate_ri_forces	(	type(lri_environment_type), pointer	lri_env,
		type(lri_density_type), pointer	lri_density,
		type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), pointer	pmatrix,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set
	)

calculates the ri forces

Parameters

lri_env	...
lri_density	...
qs_env	...
pmatrix	density matrix
atomic_kind_set	...

Definition at line 672 of file lri_forces.F.

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