qs_ot_types Module Reference

orbital transformations More...

Data Types
type	qs_ot_settings_type
	notice, this variable needs to be copyable, needed for spins as e.g. in qs_ot_scf More...
type	qs_ot_type

Functions/Subroutines
subroutine, public	qs_ot_settings_init (settings)
	sets default values for the settings type
subroutine, public	qs_ot_init (qs_ot_env)
	init matrices, needs c0 and sc0 so that c0*sc0=1
subroutine, public	qs_ot_allocate (qs_ot_env, matrix_s, fm_struct_ref, ortho_k)
	allocates the data in qs_ot_env, for a calculation with fm_struct_ref ortho_k allows for specifying an additional orthogonal subspace (i.e. c will be kept orthogonal provided c0 was, used in qs_ot_eigensolver)
subroutine, public	qs_ot_destroy (qs_ot_env)
	deallocates data
subroutine, public	ot_readwrite_input (settings, ot_section, output_unit)
	...

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 213 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

)

init matrices, needs c0 and sc0 so that c0*sc0=1

Parameters

qs_ot_env

...

Definition at line 251 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
	)

allocates the data in qs_ot_env, for a calculation with fm_struct_ref ortho_k allows for specifying an additional orthogonal subspace (i.e. c will be kept orthogonal provided c0 was, used in qs_ot_eigensolver)

Parameters

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

Definition at line 299 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

)

deallocates data

Parameters

qs_ot_env

...

Definition at line 634 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 731 of file qs_ot_types.F.

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