qs_scf_block_davidson Module Reference

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 More...

Functions/Subroutines
subroutine, public	generate_extended_space (bdav_env, mo_set, matrix_h, matrix_s, output_unit, preconditioner)
	...
subroutine, public	generate_extended_space_c (bdav_env, mos, matrix_h, matrix_s, output_unit, eps_iter, eps_iter_empty, preconditioner)
	iterative diagonalization by the block-Davidson approach for one complex K point; complex counterpart of generate_extended_space
subroutine, public	generate_extended_space_sparse (bdav_env, mo_set, matrix_h, matrix_s, output_unit, preconditioner)
	...

Detailed Description

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

History

05.2011 created [MI]

Author

MI

Function/Subroutine Documentation

generate_extended_space()

subroutine, public qs_scf_block_davidson::generate_extended_space	(	type(davidson_type)	bdav_env,
		type(mo_set_type), intent(in)	mo_set,
		type(dbcsr_type), pointer	matrix_h,
		type(dbcsr_type), pointer	matrix_s,
		integer, intent(in)	output_unit,
		type(preconditioner_type), optional, pointer	preconditioner )

...

Parameters

bdav_env	...
mo_set	...
matrix_h	...
matrix_s	...
output_unit	...
preconditioner	...

Definition at line 96 of file qs_scf_block_davidson.F.

Here is the call graph for this function:

Here is the caller graph for this function:

generate_extended_space_c()

subroutine, public qs_scf_block_davidson::generate_extended_space_c	(	type(davidson_type)	bdav_env,
		type(mo_set_type), intent(inout)	mos,
		type(cp_cfm_type), intent(in)	matrix_h,
		type(cp_cfm_type), intent(in)	matrix_s,
		integer, intent(in)	output_unit,
		real(kind=dp), intent(in)	eps_iter,
		real(kind=dp), intent(in)	eps_iter_empty,
		type(preconditioner_type), optional, pointer	preconditioner )

iterative diagonalization by the block-Davidson approach for one complex K point; complex counterpart of generate_extended_space

Parameters

bdav_env	Davidson settings of this channel
mos	MO pair of this K point: mos(1) real part, mos(2) imaginary part
matrix_h	complex Kohn-Sham matrix H(k) in full storage
matrix_s	complex overlap matrix S(k) in full storage
output_unit	unit for the Davidson iteration log
eps_iter	convergence threshold for the residual norm of the occupied MOS of this step
eps_iter_empty	threshold for the unoccupied MOS, identical to eps_iter unless the driver relaxed it with EPS_ADAPT
preconditioner	complex K-point preconditioner

Note

K-point MOs have no sparse dbcsr copy (mo_coeff_b). This routine does not update mo_coeff_b.

Definition at line 499 of file qs_scf_block_davidson.F.

Here is the call graph for this function:

Here is the caller graph for this function:

generate_extended_space_sparse()

subroutine, public qs_scf_block_davidson::generate_extended_space_sparse	(	type(davidson_type)	bdav_env,
		type(mo_set_type), intent(in)	mo_set,
		type(dbcsr_type), pointer	matrix_h,
		type(dbcsr_type), pointer	matrix_s,
		integer, intent(in)	output_unit,
		type(preconditioner_type), optional, pointer	preconditioner )

...

Parameters

bdav_env	...
mo_set	...
matrix_h	...
matrix_s	...
output_unit	...
preconditioner	...

Definition at line 1067 of file qs_scf_block_davidson.F.

Here is the call graph for this function:

Here is the caller graph for this function: