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, force_env)
	...
subroutine, public	dimer_env_retain (dimer_env)
	...
subroutine, public	dimer_env_release (dimer_env)
	...
subroutine, public	dimer_fixed_atom_control (vec, subsys, unit)
	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.
subroutine, public	dimer_init_vector (dimer_env, dimer_section, natom, unit, globenv, force_env)
	Read dimer vector from input and store into dimer_envnvec.
subroutine, public	vib_get_index_weight (dimer_section, vib_id_list, vib_wt_list, vib_list_size, unit)
	Read VIB_INDEX and VIB_WEIGHT under DIMER section.

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,
		type(force_env_type), pointer	force_env
	)

...

Parameters

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

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 128 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 229 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 244 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,
		integer, intent(in), optional	unit
	)

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
unit	: unit to write message to

History

2016/03/03 [LTong] created

Author

Lianheng Tong [LTong]

Definition at line 285 of file dimer_types.F.

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dimer_init_vector()

subroutine, public dimer_types::dimer_init_vector	(	type(dimer_env_type), intent(inout), pointer	dimer_env,
		type(section_vals_type), intent(inout), pointer	dimer_section,
		integer, intent(in)	natom,
		integer, intent(in)	unit,
		type(global_environment_type), intent(in), pointer	globenv,
		type(force_env_type), pointer	force_env
	)

Read dimer vector from input and store into dimer_envnvec.

Parameters

dimer_env	...
dimer_section	...
natom	...
unit	...
globenv	...
force_env	...

History

2026/05 created

Author

HE Zilong

Definition at line 363 of file dimer_types.F.

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vib_get_index_weight()

subroutine, public dimer_types::vib_get_index_weight	(	type(section_vals_type), intent(in), pointer	dimer_section,
		integer, dimension(:), intent(out), allocatable	vib_id_list,
		real(kind=dp), dimension(:), intent(out), allocatable	vib_wt_list,
		integer, intent(out)	vib_list_size,
		integer, intent(in)	unit
	)

Read VIB_INDEX and VIB_WEIGHT under DIMER section.

Parameters

dimer_section	...
vib_id_list	...
vib_wt_list	...
vib_list_size	...
unit	...

History

2026/05 created

Author

HE Zilong

Definition at line 477 of file dimer_types.F.

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