qs_ot_types Module Reference

orbital transformations More...

Functions/Subroutines
subroutine, public	qs_ot_settings_init (settings)
	sets default values for the settings type More...
subroutine, public	qs_ot_init (qs_ot_env)
	... More...
subroutine, public	qs_ot_allocate (qs_ot_env, matrix_s, fm_struct_ref, ortho_k)
	... More...
subroutine, public	qs_ot_destroy (qs_ot_env)
	... More...
subroutine, public	ot_readwrite_input (settings, ot_section, output_unit)
	... More...

Detailed Description

orbital transformations

History

Added Taylor expansion based computation of the matrix functions (01.2004) added additional rotation variables for non-equivalent occupied orbs (08.2004)

Author

Joost VandeVondele (06.2002)

Function/Subroutine Documentation

qs_ot_settings_init()

subroutine, public qs_ot_types::qs_ot_settings_init

(

type(qs_ot_settings_type)

settings

)

sets default values for the settings type

Parameters

settings

...

History

10.2004 created [Joost VandeVondele]

Definition at line 214 of file qs_ot_types.F.

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qs_ot_init()

subroutine, public qs_ot_types::qs_ot_init

(

type(qs_ot_type)

qs_ot_env

)

...

Parameters

qs_ot_env

...

Definition at line 253 of file qs_ot_types.F.

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qs_ot_allocate()

subroutine, public qs_ot_types::qs_ot_allocate	(	type(qs_ot_type)	qs_ot_env,
		type(dbcsr_type), pointer	matrix_s,
		type(cp_fm_struct_type), pointer	fm_struct_ref,
		integer, optional	ortho_k
	)

...

Parameters

qs_ot_env	...
matrix_s	...
fm_struct_ref	...
ortho_k	...

Definition at line 302 of file qs_ot_types.F.

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qs_ot_destroy()

subroutine, public qs_ot_types::qs_ot_destroy

(

type(qs_ot_type)

qs_ot_env

)

...

Parameters

qs_ot_env

...

Definition at line 635 of file qs_ot_types.F.

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ot_readwrite_input()

subroutine, public qs_ot_types::ot_readwrite_input	(	type(qs_ot_settings_type)	settings,
		type(section_vals_type), pointer	ot_section,
		integer, intent(in)	output_unit
	)

...

Parameters

settings	...
ot_section	...
output_unit	...

Definition at line 732 of file qs_ot_types.F.

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