qs_environment_methods Module Reference

qs_environment methods that use many other modules More...

Functions/Subroutines
subroutine, public	qs_env_setup (qs_env)
	initializes various components of the qs_env, that need only atomic_kind_set, cell, dft_control, scf_control, c(i)nmo, c(i)nao, and particle_set to be initialized. The previous components of qs_env must be valid. Initializes pools, charges and pw_env.
subroutine, public	qs_env_rebuild_pw_env (qs_env)
	rebuilds the pw_env in the given qs_env, allocating it if necessary
subroutine, public	qs_env_time_update (qs_env, time, itimes)
	...

Detailed Description

qs_environment methods that use many other modules

History

09.2002 created [fawzi]

• local atom distribution (25.06.2003,MK)

Author

Fawzi Mohamed

Function/Subroutine Documentation

qs_env_setup()

subroutine, public qs_environment_methods::qs_env_setup

(

type(qs_environment_type), pointer

qs_env

)

initializes various components of the qs_env, that need only atomic_kind_set, cell, dft_control, scf_control, c(i)nmo, c(i)nao, and particle_set to be initialized. The previous components of qs_env must be valid. Initializes pools, charges and pw_env.

Parameters

qs_env

the qs_env to set up

History

10.2002 created [fawzi]

Author

Fawzi Mohamed

Definition at line 82 of file qs_environment_methods.F.

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qs_env_rebuild_pw_env()

subroutine, public qs_environment_methods::qs_env_rebuild_pw_env

(

type(qs_environment_type), pointer

qs_env

)

rebuilds the pw_env in the given qs_env, allocating it if necessary

Parameters

qs_env

the qs_env whose pw_env has to be rebuilt

History

10.2002 created [fawzi]

Author

Fawzi Mohamed

Definition at line 192 of file qs_environment_methods.F.

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qs_env_time_update()

subroutine, public qs_environment_methods::qs_env_time_update	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), intent(in)	time,
		integer, intent(in)	itimes
	)

...

Parameters

qs_env	...
time	...
itimes	...

Definition at line 404 of file qs_environment_methods.F.

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