qs_block_davidson_types.F File Reference

#include "./base/base_uses.f90"

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Data Types
type	qs_block_davidson_types::davidson_type

Modules
module	qs_block_davidson_types
	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

Functions/Subroutines
subroutine, public	qs_block_davidson_types::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	qs_block_davidson_types::block_davidson_allocate (bdav_env, mo_coeff, nao, nmo)
	...
subroutine, public	qs_block_davidson_types::block_davidson_deallocate (bdav_env)
	...
subroutine, public	qs_block_davidson_types::block_davidson_release (bdav_env)
	...