computes preconditioners, and implements methods to apply them currently used in qs_ot More...

Functions/Subroutines
subroutine, public	make_preconditioner (preconditioner_env, precon_type, solver_type, matrix_h, matrix_s, matrix_t, mo_set, energy_gap, convert_precond_to_dbcsr, chol_type)
	... More...

subroutine, public	restart_preconditioner (qs_env, preconditioner, prec_type, nspins)
	Allows for a restart of the preconditioner depending on the method it purges all arrays or keeps them. More...

subroutine, public	prepare_preconditioner (qs_env, mos, matrix_ks, matrix_s, ot_preconditioner, prec_type, solver_type, energy_gap, nspins, has_unit_metric, convert_to_dbcsr, chol_type, full_mo_set)
	... More...

Detailed Description

computes preconditioners, and implements methods to apply them currently used in qs_ot

History

Function/Subroutine Documentation

subroutine, public preconditioner::make_preconditioner	(	type(preconditioner_type)	preconditioner_env,
		integer, intent(in)	precon_type,
		integer, intent(in)	solver_type,
		type(dbcsr_type), pointer	matrix_h,
		type(dbcsr_type), optional, pointer	matrix_s,
		type(dbcsr_type), optional, pointer	matrix_t,
		type(mo_set_type), intent(in)	mo_set,
		real(kind=dp)	energy_gap,
		logical, intent(in), optional	convert_precond_to_dbcsr,
		integer, intent(in), optional	chol_type
	)

...

Parameters

History: 09.2014 removed some unused or unfinished methods removed sparse preconditioners and the sparse approximate inverse at rev 14341 [Florian Schiffmann]

Definition at line 102 of file preconditioner.F.

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subroutine, public preconditioner::restart_preconditioner	(	type(qs_environment_type), pointer	qs_env,
		type(preconditioner_p_type), dimension(:), pointer	preconditioner,
		integer, intent(in)	prec_type,
		integer, intent(in)	nspins
	)

Allows for a restart of the preconditioner depending on the method it purges all arrays or keeps them.

Parameters

Definition at line 243 of file preconditioner.F.

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subroutine, public preconditioner::prepare_preconditioner	(	type(qs_environment_type), pointer	qs_env,
		type(mo_set_type), dimension(:), intent(inout)	mos,
		type(dbcsr_p_type), dimension(:), pointer	matrix_ks,
		type(dbcsr_p_type), dimension(:), pointer	matrix_s,
		type(preconditioner_p_type), dimension(:), pointer	ot_preconditioner,
		integer, intent(in)	prec_type,
		integer, intent(in)	solver_type,
		real(dp), intent(in)	energy_gap,
		integer, intent(in)	nspins,
		logical, intent(in), optional	has_unit_metric,
		logical, intent(in), optional	convert_to_dbcsr,
		integer, intent(in), optional	chol_type,
		logical, intent(in), optional	full_mo_set
	)

...

Parameters

Definition at line 305 of file preconditioner.F.

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