History management and matrix combination for ADIIS. More...

Functions/Subroutines
subroutine, public	qs_scf_subspace_restart (buffer, fock, density, state_energy, restarted)
	Restart the ADIIS history from the current strictly paired P, F[P] state.
subroutine, public	qs_scf_subspace_push (buffer, fock, density, state_energy, pushed)
	Append one accepted, evaluated P,F[P] state to the ADIIS history.
subroutine, public	qs_scf_subspace_build (buffer)
	Solve the ADIIS model from previously accepted history and form an effective KS matrix.

Variables
integer, parameter, public	scf_subspace_invalid_history = 100

Detailed Description

History management and matrix combination for ADIIS.

Function/Subroutine Documentation

subroutine, public qs_scf_subspace::qs_scf_subspace_restart	(	type(qs_scf_subspace_buffer_type), intent(inout)	buffer,
		type(dbcsr_p_type), dimension(:, :), pointer	fock,
		type(dbcsr_p_type), dimension(:, :), pointer	density,
		real(kind=dp), intent(in)	state_energy,
		logical, intent(out)	restarted )

Restart the ADIIS history from the current strictly paired P, F[P] state.

Parameters

buffer	Persistent SCF subspace history.
fock	Current raw F[P], indexed by spin and real-space cell.
density	Current input P that generated fock, with matching indices.
state_energy	...
restarted	Whether the current state was stored successfully.

Definition at line 51 of file qs_scf_subspace.F.

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subroutine, public qs_scf_subspace::qs_scf_subspace_push	(	type(qs_scf_subspace_buffer_type), intent(inout)	buffer,
		type(dbcsr_p_type), dimension(:, :), pointer	fock,
		type(dbcsr_p_type), dimension(:, :), pointer	density,
		real(kind=dp), intent(in)	state_energy,
		logical, intent(out)	pushed )

Append one accepted, evaluated P,F[P] state to the ADIIS history.

The SCF driver owns state acceptance.  Trial endpoints and arbitrary initial guesses
must not call this routine.

Parameters

buffer	Persistent SCF subspace history.
fock	Current raw F[P], indexed by spin and real-space cell.
density	Current input P that generated fock, with matching indices.
state_energy	...
pushed	Whether the state was stored successfully.

Definition at line 84 of file qs_scf_subspace.F.

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subroutine, public qs_scf_subspace::qs_scf_subspace_build ( type(qs_scf_subspace_buffer_type), intent(inout) buffer )

Solve the ADIIS model from previously accepted history and form an effective KS matrix.

Parameters

buffer Persistent SCF subspace history.

Definition at line 129 of file qs_scf_subspace.F.

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integer, parameter, public qs_scf_subspace::scf_subspace_invalid_history = 100

Definition at line 37 of file qs_scf_subspace.F.