dimer_types Module Reference

Contains types used for a Dimer Method calculations. More...

Data Types
type	dimer_env_type
	Defines the environment for a Dimer Method calculation. More...

Functions/Subroutines
subroutine, public	dimer_env_create (dimer_env, subsys, globenv, dimer_section)
	...
subroutine, public	dimer_env_retain (dimer_env)
	...
subroutine, public	dimer_env_release (dimer_env)
	...
subroutine, public	dimer_fixed_atom_control (vec, subsys)
	Set parts of a given array vec to zero according to fixed atom constraints. When atoms are (partially) fixed then the relevant components of nvec should be set to zero. Furthermore, the relevant components of the gradient in CG should also be set to zero.

Detailed Description

Contains types used for a Dimer Method calculations.

History

Luca Bellucci 11.2017 added kdimer and beta

Author

Luca Bellucci and Teodoro Laino - created [tlaino] - 01.2008

Function/Subroutine Documentation

dimer_env_create()

subroutine, public dimer_types::dimer_env_create	(	type(dimer_env_type), pointer	dimer_env,
		type(cp_subsys_type), pointer	subsys,
		type(global_environment_type), pointer	globenv,
		type(section_vals_type), pointer	dimer_section
	)

...

Parameters

dimer_env	...
subsys	...
globenv	...
dimer_section	...

History

Luca Bellucci 11.2017 added K-DIMER and BETA 2016/03/03 [LTong] changed input natom to subsys

Author

Luca Bellucci and Teodoro Laino - created [tlaino] - 01.2008

Definition at line 118 of file dimer_types.F.

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dimer_env_retain()

subroutine, public dimer_types::dimer_env_retain

(

type(dimer_env_type), pointer

dimer_env

)

...

Parameters

dimer_env

...

History

none

Author

Luca Bellucci and Teodoro Laino - created [tlaino] - 01.2008

Definition at line 210 of file dimer_types.F.

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dimer_env_release()

subroutine, public dimer_types::dimer_env_release

(

type(dimer_env_type), pointer

dimer_env

)

...

Parameters

dimer_env

...

History

none

Author

Luca Bellucci and Teodoro Laino - created [tlaino] - 01.2008

Definition at line 225 of file dimer_types.F.

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dimer_fixed_atom_control()

subroutine, public dimer_types::dimer_fixed_atom_control	(	real(kind=dp), dimension(:), intent(inout)	vec,
		type(cp_subsys_type), pointer	subsys
	)

Set parts of a given array vec to zero according to fixed atom constraints. When atoms are (partially) fixed then the relevant components of nvec should be set to zero. Furthermore, the relevant components of the gradient in CG should also be set to zero.

Parameters

vec	: vector to be modified
subsys	: subsys type object used by CP2k

History

2016/03/03 [LTong] created

Author

Lianheng Tong [LTong]

Definition at line 265 of file dimer_types.F.

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