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, nspins, scf_section)
	...
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)
	...