Documentation for module qs_scf_block_davidson

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

source: qs_scf_block_davidson.F
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public Subroutines/Functions:

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SUBROUTINEgenerate_extended_space(bdav_env, mo_set, matrix_h, matrix_s, output_unit, preconditioner)

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Arguments:
:: bdav_env ...
POINTER
:: mo_set ...
TYPE(dbcsr_type),
POINTER
:: matrix_h ...
TYPE(dbcsr_type),
POINTER
:: matrix_s ...
INTEGER,
INTENT(in)
:: output_unit ...
OPTIONAL, POINTER
:: preconditioner ...

SUBROUTINEgenerate_extended_space_sparse(bdav_env, mo_set, matrix_h, matrix_s, output_unit, preconditioner)

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Arguments:
:: bdav_env ...
POINTER
:: mo_set ...
TYPE(dbcsr_type),
POINTER
:: matrix_h ...
TYPE(dbcsr_type),
POINTER
:: matrix_s ...
INTEGER,
INTENT(in)
:: output_unit ...
OPTIONAL, POINTER
:: preconditioner ...