input_cp2k_mm Module Reference

creates the mm section of the input More...

Functions/Subroutines
subroutine, public	create_mm_section (section)
	Create the input section for FIST.. Come on.. Let's get woohooo.
subroutine, public	create_charge_section (section)
	This section specifies the charge of the MM atoms.
subroutine, public	create_nonbonded14_section (section)
	This section specifies the input parameters for 1-4 NON-BONDED Interactions.
subroutine, public	create_neighbor_lists_section (section)
	This section specifies the input parameters for generation of neighbor lists.
subroutine, public	create_genpot_section (section)
	This section specifies the input parameters for a generic potential form.
subroutine, public	create_lj_section (section)
	This section specifies the input parameters for Lennard-Jones potential type.
subroutine, public	create_williams_section (section)
	This section specifies the input parameters for Williams potential type.
subroutine, public	create_goodwin_section (section)
	This section specifies the input parameters for Goodwin potential type.
subroutine, public	create_tabpot_section (section)
	This section specifies the input parameters for TABPOT potential type.
subroutine, public	create_dipoles_section (print_key, label, print_level)
	creates the input section for the qs part

Detailed Description

creates the mm section of the input

Note

moved out of input_cp2k

History

04.2004 created

Author

fawzi

Function/Subroutine Documentation

create_mm_section()

subroutine, public input_cp2k_mm::create_mm_section

(

type(section_type), pointer

section

)

Create the input section for FIST.. Come on.. Let's get woohooo.

Parameters

section

the section to create

Author

teo

Definition at line 75 of file input_cp2k_mm.F.

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create_charge_section()

subroutine, public input_cp2k_mm::create_charge_section

(

type(section_type), pointer

section

)

This section specifies the charge of the MM atoms.

Parameters

section

the section to create

Author

teo

Definition at line 868 of file input_cp2k_mm.F.

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create_nonbonded14_section()

subroutine, public input_cp2k_mm::create_nonbonded14_section

(

type(section_type), pointer

section

)

This section specifies the input parameters for 1-4 NON-BONDED Interactions.

Parameters

section

the section to create

Author

teo

Definition at line 1121 of file input_cp2k_mm.F.

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create_neighbor_lists_section()

subroutine, public input_cp2k_mm::create_neighbor_lists_section

(

type(section_type), pointer

section

)

This section specifies the input parameters for generation of neighbor lists.

Parameters

section

the section to create

Author

teo [07.2007] - Zurich University

Definition at line 1251 of file input_cp2k_mm.F.

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create_genpot_section()

subroutine, public input_cp2k_mm::create_genpot_section

(

type(section_type), pointer

section

)

This section specifies the input parameters for a generic potential form.

Parameters

section

the section to create

Author

teo

Definition at line 1295 of file input_cp2k_mm.F.

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create_lj_section()

subroutine, public input_cp2k_mm::create_lj_section

(

type(section_type), pointer

section

)

This section specifies the input parameters for Lennard-Jones potential type.

Parameters

section

the section to create

Author

teo

Definition at line 1669 of file input_cp2k_mm.F.

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create_williams_section()

subroutine, public input_cp2k_mm::create_williams_section

(

type(section_type), pointer

section

)

This section specifies the input parameters for Williams potential type.

Parameters

section

the section to create

Author

teo

Definition at line 1732 of file input_cp2k_mm.F.

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create_goodwin_section()

subroutine, public input_cp2k_mm::create_goodwin_section

(

type(section_type), pointer

section

)

This section specifies the input parameters for Goodwin potential type.

Parameters

section

the section to create

Author

teo

Definition at line 1802 of file input_cp2k_mm.F.

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create_tabpot_section()

subroutine, public input_cp2k_mm::create_tabpot_section

(

type(section_type), pointer

section

)

This section specifies the input parameters for TABPOT potential type.

Parameters

section

the section to create

Author

teo, Alex Mironenko, Da Teng

Definition at line 2899 of file input_cp2k_mm.F.

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create_dipoles_section()

subroutine, public input_cp2k_mm::create_dipoles_section	(	type(section_type), pointer	print_key,
		character(len=*), intent(in)	label,
		integer, intent(in)	print_level
	)

creates the input section for the qs part

Parameters

print_key	...
label	...
print_level	...

Author

teo

Definition at line 2966 of file input_cp2k_mm.F.

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