lri_environment_methods Module Reference

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

Functions/Subroutines
subroutine, public	build_lri_matrices (lri_env, qs_env)
	creates and initializes an lri_env More...
subroutine, public	calculate_lri_integrals (lri_env, qs_env)
	calculates integrals needed for the LRI density fitting, integrals are calculated once, before the SCF starts More...
subroutine, public	lri_kg_rho_update (rho_struct, qs_env, lri_env, lri_density, atomlist)
	... More...
subroutine, public	calculate_lri_densities (lri_env, lri_density, qs_env, pmatrix, cell_to_index, lri_rho_struct, atomic_kind_set, para_env, response_density)
	performs the fitting of the density and distributes the fitted density on the grid More...
subroutine, public	calculate_avec_lri (lri_env, lri_density, pmatrix, cell_to_index, response_density)
	performs the fitting of the density; solves the linear system of equations; yield the expansion coefficients avec More...
subroutine, public	v_int_ppl_update (qs_env, lri_v_int, calculate_forces)
	... More...
subroutine, public	v_int_ppl_energy (qs_env, lri_v_int, ecore_ppl_ri)
	... More...
subroutine, public	lri_print_stat (qs_env, ltddfpt, tddfpt_lri_env)
	... More...

Detailed Description

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

History

created JGH [08.2012] Dorothea Golze [02.2014] (1) extended, re-structured, cleaned (2) heavily debugged

Authors

JGH Dorothea Golze

Function/Subroutine Documentation

build_lri_matrices()

subroutine, public lri_environment_methods::build_lri_matrices	(	type(lri_environment_type), pointer	lri_env,
		type(qs_environment_type), pointer	qs_env
	)

creates and initializes an lri_env

Parameters

lri_env	the lri_environment you want to create
qs_env	...

Definition at line 104 of file lri_environment_methods.F.

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calculate_lri_integrals()

subroutine, public lri_environment_methods::calculate_lri_integrals	(	type(lri_environment_type), pointer	lri_env,
		type(qs_environment_type), pointer	qs_env
	)

calculates integrals needed for the LRI density fitting, integrals are calculated once, before the SCF starts

Parameters

lri_env	...
qs_env	...

Definition at line 126 of file lri_environment_methods.F.

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lri_kg_rho_update()

subroutine, public lri_environment_methods::lri_kg_rho_update	(	type(qs_rho_type), pointer	rho_struct,
		type(qs_environment_type), pointer	qs_env,
		type(lri_environment_type), pointer	lri_env,
		type(lri_density_type), pointer	lri_density,
		integer, dimension(:), intent(in)	atomlist
	)

...

Parameters

rho_struct	...
qs_env	...
lri_env	...
lri_density	...
atomlist	...

Definition at line 339 of file lri_environment_methods.F.

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calculate_lri_densities()

subroutine, public lri_environment_methods::calculate_lri_densities	(	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,
		integer, dimension(:, :, :), pointer	cell_to_index,
		type(qs_rho_type), intent(inout)	lri_rho_struct,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(mp_para_env_type), pointer	para_env,
		logical, intent(in)	response_density
	)

performs the fitting of the density and distributes the fitted density on the grid

Parameters

lri_env	the lri environment
lri_density	...
qs_env	...
pmatrix	...
cell_to_index	...
lri_rho_struct	...
atomic_kind_set	...
para_env	...
response_density	...

Definition at line 567 of file lri_environment_methods.F.

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calculate_avec_lri()

subroutine, public lri_environment_methods::calculate_avec_lri	(	type(lri_environment_type), pointer	lri_env,
		type(lri_density_type), pointer	lri_density,
		type(dbcsr_p_type), dimension(:, :), pointer	pmatrix,
		integer, dimension(:, :, :), pointer	cell_to_index,
		logical, intent(in), optional	response_density
	)

performs the fitting of the density; solves the linear system of equations; yield the expansion coefficients avec

Parameters

lri_env	the lri environment lri_density the environment for the fitting pmatrix density matrix
lri_density	...
pmatrix	...
cell_to_index	...
response_density	...

Definition at line 598 of file lri_environment_methods.F.

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v_int_ppl_update()

subroutine, public lri_environment_methods::v_int_ppl_update	(	type(qs_environment_type), pointer	qs_env,
		type(lri_kind_type), dimension(:), pointer	lri_v_int,
		logical, intent(in)	calculate_forces
	)

...

Parameters

qs_env	...
lri_v_int	...
calculate_forces	...

Definition at line 1188 of file lri_environment_methods.F.

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v_int_ppl_energy()

subroutine, public lri_environment_methods::v_int_ppl_energy	(	type(qs_environment_type), pointer	qs_env,
		type(lri_kind_type), dimension(:), pointer	lri_v_int,
		real(kind=dp), intent(inout)	ecore_ppl_ri
	)

...

Parameters

qs_env	...
lri_v_int	...
ecore_ppl_ri	...

Definition at line 1220 of file lri_environment_methods.F.

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lri_print_stat()

subroutine, public lri_environment_methods::lri_print_stat	(	type(qs_environment_type), pointer	qs_env,
		logical, optional	ltddfpt,
		type(lri_environment_type), optional, pointer	tddfpt_lri_env
	)

...

Parameters

qs_env	...
ltddfpt	...
tddfpt_lri_env	...

Definition at line 1247 of file lri_environment_methods.F.

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