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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
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subroutine, public | qs_scf_block_davidson::generate_extended_space (bdav_env, mo_set, matrix_h, matrix_s, output_unit, preconditioner) |
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subroutine, public | qs_scf_block_davidson::generate_extended_space_sparse (bdav_env, mo_set, matrix_h, matrix_s, output_unit, preconditioner) |
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