qs_tddfpt_utils Module Reference

Data Types
type	simple_solution_sorter

Functions/Subroutines
subroutine, public	tddfpt_init (p_env, t_env, qs_env)
	Initialize some necessary structures for a tddfpt calculation. More...
subroutine, public	tddfpt_cleanup (t_env, p_env)
	... More...
subroutine, public	co_initial_guess (matrices, energies, n_v, qs_env)
	... More...
subroutine, public	find_contributions (qs_env, t_env)
	... More...
subroutine, public	normalize (X, tmp_vec, metric)
	... More...
subroutine, public	reorthogonalize (X, V_set, SV_set, work, n)
	... More...

Variables
logical, parameter	debug_this_module = .TRUE.

Detailed Description

History

09-JUL-2002, TCH, development started

Function/Subroutine Documentation

tddfpt_init()

subroutine, public qs_tddfpt_utils::tddfpt_init	(	type(qs_p_env_type), intent(inout)	p_env,
		type(tddfpt_env_type), intent(out)	t_env,
		type(qs_environment_type), pointer	qs_env
	)

Initialize some necessary structures for a tddfpt calculation.

Parameters

p_env	perturbation environment to be initialized
t_env	tddfpt environment to be initialized
qs_env	Quickstep environment with the results of a ground state calcualtion

Definition at line 78 of file qs_tddfpt_utils.F.

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tddfpt_cleanup()

subroutine, public qs_tddfpt_utils::tddfpt_cleanup	(	type(tddfpt_env_type), intent(inout)	t_env,
		type(qs_p_env_type), intent(inout)	p_env
	)

...

Parameters

t_env	...
p_env	...

Definition at line 132 of file qs_tddfpt_utils.F.

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co_initial_guess()

subroutine, public qs_tddfpt_utils::co_initial_guess	(	type(cp_fm_type), dimension(:, :), pointer	matrices,
		real(kind=dp), dimension(:), intent(out)	energies,
		integer, intent(in)	n_v,
		type(qs_environment_type), pointer	qs_env
	)

...

Parameters

matrices	...
energies	...
n_v	...
qs_env	...

Definition at line 149 of file qs_tddfpt_utils.F.

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find_contributions()

subroutine, public qs_tddfpt_utils::find_contributions	(	type(qs_environment_type), pointer	qs_env,
		type(tddfpt_env_type), intent(in)	t_env
	)

...

Parameters

qs_env	...
t_env	...

Definition at line 274 of file qs_tddfpt_utils.F.

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normalize()

subroutine, public qs_tddfpt_utils::normalize	(	type(cp_fm_type), dimension(:), intent(in)	X,
		type(cp_fm_type), dimension(:), intent(in)	tmp_vec,
		type(dbcsr_p_type), dimension(:), pointer	metric
	)

...

Parameters

X	...
tmp_vec	...
metric	...

Definition at line 368 of file qs_tddfpt_utils.F.

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reorthogonalize()

subroutine, public qs_tddfpt_utils::reorthogonalize	(	type(cp_fm_type), dimension(:), intent(in)	X,
		type(cp_fm_type), dimension(:, :), intent(in)	V_set,
		type(cp_fm_type), dimension(:, :), intent(in)	SV_set,
		type(cp_fm_type), dimension(:), intent(in)	work,
		integer, intent(in)	n
	)

...

Parameters

X	...
V_set	...
SV_set	...
work	...
n	...

Definition at line 408 of file qs_tddfpt_utils.F.

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Variable Documentation

debug_this_module

logical, parameter qs_tddfpt_utils::debug_this_module = .TRUE.

Definition at line 49 of file qs_tddfpt_utils.F.