Documentation for 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

source: qs_block_davidson_types.F
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public Types:

davidson_type
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public Subroutines/Functions:

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public Types:

TYPE :: davidson_type

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INTEGER
:: max_iter ...
INTEGER
:: prec_type ...
INTEGER
:: solver_type ...
INTEGER
:: niter_new_prec ...
INTEGER
:: first_prec ...
LOGICAL
:: use_sparse_mos ...
REAL(dp)
:: conv_percent ...
REAL(dp)
:: energy_gap ...
REAL(dp)
:: eps_iter ...
TYPE(cp_fm_type),
POINTER :: h_block_mat ...
TYPE(cp_fm_type),
POINTER :: h_block_vec ...
TYPE(cp_fm_type),
POINTER :: matrix_z ...
TYPE(cp_fm_type),
POINTER :: matrix_pz ...
TYPE(cp_fm_type),
POINTER :: s_block_mat ...
TYPE(cp_fm_type),
POINTER :: w_block_mat ...

SUBROUTINEblock_davidson_allocate(bdav_env, mo_coeff, nao, nmo)

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Arguments:
:: bdav_env ...
TYPE(cp_fm_type),
POINTER
:: mo_coeff ...
INTEGER,
INTENT(in)
:: nao ...
INTEGER,
INTENT(in)
:: nmo ...

SUBROUTINEblock_davidson_deallocate(bdav_env)

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Arguments:
POINTER
:: bdav_env(:) ...

SUBROUTINEblock_davidson_env_create(bdav_env, nspins, scf_section)

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Arguments:
POINTER
:: bdav_env(:) ...
INTEGER,
INTENT(in)
:: nspins ...
POINTER
:: scf_section ...

SUBROUTINEblock_davidson_release(bdav_env)

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Arguments:
POINTER
:: bdav_env(:) ...