tmc_analysis_types Module Reference

module provides variables for the TMC analysis tool More...

Data Types
type	tmc_ana_list_type
type	tmc_analysis_env
type	pair_correl_type
type	atom_pairs_type
type	dipole_moment_type

Functions/Subroutines
subroutine, public	tmc_ana_env_create (tmc_ana)
	creates a new structure environment for TMC analysis
subroutine, public	tmc_ana_env_release (tmc_ana)
	releases the structure environment for TMC analysis
subroutine, public	tmc_ana_density_create (ana_dens, nr_bins)
	creates a new structure environment for TMC analysis
subroutine, public	tmc_ana_pair_correl_create (ana_pair_correl, nr_bins)
	creates a new structure environment for TMC analysis
integer function, public	search_pair_in_list (pair_list, n1, n2, list_end)
	search the pair of two atom types in list
subroutine, public	tmc_ana_dipole_moment_create (ana_dip_mom, charge_atm, charge, dim_per_elem)
	creates a new structure environment for TMC analysis
subroutine, public	tmc_ana_dipole_analysis_create (ana_dip_ana)
	creates a new structure environment for TMC analysis
subroutine, public	tmc_ana_displacement_create (ana_disp, dim_per_elem)
	creates a new structure environment for TMC analysis

Variables
character(len=default_path_length), parameter, public	tmc_ana_density_file_name = "tmc_ana_density.dat"
character(len=default_path_length), parameter, public	tmc_ana_pair_correl_file_name = "tmc_ana_g_r.dat"
integer, parameter, public	ana_type_default = 0
integer, parameter, public	ana_type_ice = 1
integer, parameter, public	ana_type_sym_xyz = 2

Detailed Description

module provides variables for the TMC analysis tool

History

02.2013 created [Mandes Schoenherr]

Author

Mandes

Function/Subroutine Documentation

tmc_ana_env_create()

subroutine, public tmc_analysis_types::tmc_ana_env_create

(

type(tmc_analysis_env), pointer

tmc_ana

)

creates a new structure environment for TMC analysis

Parameters

tmc_ana

structure with parameters for TMC analysis

Author

Mandes 02.2013

Definition at line 140 of file tmc_analysis_types.F.

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tmc_ana_env_release()

subroutine, public tmc_analysis_types::tmc_ana_env_release

(

type(tmc_analysis_env), pointer

tmc_ana

)

releases the structure environment for TMC analysis

Parameters

tmc_ana

structure with parameters for TMC analysis

Author

Mandes 02.2013

Definition at line 154 of file tmc_analysis_types.F.

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tmc_ana_density_create()

subroutine, public tmc_analysis_types::tmc_ana_density_create	(	type(density_3d_type), pointer	ana_dens,
		integer, dimension(3)	nr_bins )

creates a new structure environment for TMC analysis

Parameters

ana_dens	structure with parameters for TMC density analysis
nr_bins	...

Author

Mandes 02.2013

Definition at line 196 of file tmc_analysis_types.F.

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tmc_ana_pair_correl_create()

subroutine, public tmc_analysis_types::tmc_ana_pair_correl_create	(	type(pair_correl_type), pointer	ana_pair_correl,
		integer	nr_bins )

creates a new structure environment for TMC analysis

Parameters

ana_pair_correl	...
nr_bins	...

author Mandes 02.2013

Definition at line 238 of file tmc_analysis_types.F.

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search_pair_in_list()

integer function, public tmc_analysis_types::search_pair_in_list	(	type(atom_pairs_type), dimension(:), pointer	pair_list,
		character(len=default_string_length)	n1,
		character(len=default_string_length)	n2,
		integer, optional	list_end )

search the pair of two atom types in list

Parameters

pair_list	...
n1	atom names
n2	atom names
list_end	...

Returns

...

Author

Mandes 02.2013

Definition at line 273 of file tmc_analysis_types.F.

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tmc_ana_dipole_moment_create()

subroutine, public tmc_analysis_types::tmc_ana_dipole_moment_create	(	type(dipole_moment_type), pointer	ana_dip_mom,
		character(len=default_string_length), dimension(:), pointer	charge_atm,
		real(kind=dp), dimension(:), pointer	charge,
		integer	dim_per_elem )

creates a new structure environment for TMC analysis

Parameters

ana_dip_mom	...
charge_atm	...
charge	...
dim_per_elem	...

author Mandes 02.2013

Definition at line 315 of file tmc_analysis_types.F.

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tmc_ana_dipole_analysis_create()

subroutine, public tmc_analysis_types::tmc_ana_dipole_analysis_create

(

type(dipole_analysis_type), pointer

ana_dip_ana

)

creates a new structure environment for TMC analysis

Parameters

ana_dip_ana	...

author Mandes 02.2013

Definition at line 361 of file tmc_analysis_types.F.

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tmc_ana_displacement_create()

subroutine, public tmc_analysis_types::tmc_ana_displacement_create	(	type(displacement_type), pointer	ana_disp,
		integer	dim_per_elem )

creates a new structure environment for TMC analysis

Parameters

ana_disp	...
dim_per_elem	...

author Mandes 02.2013

Definition at line 407 of file tmc_analysis_types.F.

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Variable Documentation

tmc_ana_density_file_name

character(len=default_path_length), parameter, public tmc_analysis_types::tmc_ana_density_file_name = "tmc_ana_density.dat"

Definition at line 39 of file tmc_analysis_types.F.

tmc_ana_pair_correl_file_name

character(len=default_path_length), parameter, public tmc_analysis_types::tmc_ana_pair_correl_file_name = "tmc_ana_g_r.dat"

Definition at line 41 of file tmc_analysis_types.F.

ana_type_default

integer, parameter, public tmc_analysis_types::ana_type_default = 0

Definition at line 44 of file tmc_analysis_types.F.

ana_type_ice

integer, parameter, public tmc_analysis_types::ana_type_ice = 1

Definition at line 45 of file tmc_analysis_types.F.

ana_type_sym_xyz

integer, parameter, public tmc_analysis_types::ana_type_sym_xyz = 2

Definition at line 46 of file tmc_analysis_types.F.