qs_block_davidson_types Module Reference

module that contains the algorithms to perform an iterative diagonalization by the block-Davidson approach P. Blaha, et al J. Comp. Physics, 229, (2010), 453-460 Iterative diagonalization in augmented plane wave based methods in electronic structure calculations More...

Data Types
type	davidson_type

Functions/Subroutines
subroutine, public	block_davidson_env_create (bdav_env, nchannels, scf_section)
	creates one Davidson environment per solver channel: for Gamma-point runs a channel is a spin, for K-point runs it is (ikpoint,ispin) following the layout of qs_ot_channel_index.
subroutine, public	block_davidson_allocate (bdav_env, mo_coeff, nao, nmo)
	...
subroutine, public	block_davidson_deallocate (bdav_env)
	...
subroutine, public	block_davidson_release (bdav_env)
	...

Detailed Description

module that contains the algorithms to perform an iterative diagonalization by the block-Davidson approach P. Blaha, et al J. Comp. Physics, 229, (2010), 453-460 Iterative diagonalization in augmented plane wave based methods in electronic structure calculations

History

05.2011 created [MI]

Author

MI

Function/Subroutine Documentation

block_davidson_env_create()

subroutine, public qs_block_davidson_types::block_davidson_env_create	(	type(davidson_type), dimension(:), pointer	bdav_env,
		integer, intent(in)	nchannels,
		type(section_vals_type), pointer	scf_section )

creates one Davidson environment per solver channel: for Gamma-point runs a channel is a spin, for K-point runs it is (ikpoint,ispin) following the layout of qs_ot_channel_index.

Parameters

bdav_env	...
nchannels	number of channels (spins at Gamma, local kpoints*spins with K points)
scf_section	...

Definition at line 63 of file qs_block_davidson_types.F.

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block_davidson_allocate()

subroutine, public qs_block_davidson_types::block_davidson_allocate	(	type(davidson_type)	bdav_env,
		type(cp_fm_type), intent(in)	mo_coeff,
		integer, intent(in)	nao,
		integer, intent(in)	nmo )

...

Parameters

bdav_env	...
mo_coeff	...
nao	...
nmo	...

Definition at line 113 of file qs_block_davidson_types.F.

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block_davidson_deallocate()

subroutine, public qs_block_davidson_types::block_davidson_deallocate

(

type(davidson_type), dimension(:), pointer

bdav_env

)

...

Parameters

bdav_env

...

Definition at line 146 of file qs_block_davidson_types.F.

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block_davidson_release()

subroutine, public qs_block_davidson_types::block_davidson_release

(

type(davidson_type), dimension(:), pointer

bdav_env

)

...

Parameters

bdav_env

...

Definition at line 179 of file qs_block_davidson_types.F.

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