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qs_block_davidson_types.F File Reference

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Modules

module  qs_block_davidson_types
 module that contains the algorithms to perform an itrative 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)
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subroutine, public qs_block_davidson_types::block_davidson_allocate (bdav_env, mo_coeff, nao, nmo)
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subroutine, public qs_block_davidson_types::block_davidson_deallocate (bdav_env)
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subroutine, public qs_block_davidson_types::block_davidson_release (bdav_env)
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