qs_scf_subspace Module Reference

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

Functions/Subroutines
subroutine, public	qs_scf_subspace_update_shift (buffer, shift)
	Adapt candidate regularization from two evaluated states; no trial KS builds.
subroutine, public	qs_scf_subspace_restart (buffer, fock, density, state_energy, restarted, density_aux, fock_aux)
	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, density_aux, fock_aux)
	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

qs_scf_subspace_update_shift()

subroutine, public qs_scf_subspace::qs_scf_subspace_update_shift	(	type(qs_scf_subspace_buffer_type), intent(in)	buffer,
		real(kind=dp), intent(inout)	shift )

Adapt candidate regularization from two evaluated states; no trial KS builds.

Parameters

buffer	Paired physical states, including the newest evaluated density.
shift	Current occupied-space level shift in hartree.

Definition at line 49 of file qs_scf_subspace.F.

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qs_scf_subspace_restart()

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,
		real(dp), dimension(:, :), intent(in), optional	density_aux,
		real(dp), dimension(:, :), intent(in), optional	fock_aux )

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.
density_aux	Optional replicated density coordinates for a separately represented term.
fock_aux	Conjugate potential for the same state; contributes SUM(density_aux*fock_aux) to Tr(PF).

Definition at line 91 of file qs_scf_subspace.F.

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qs_scf_subspace_push()

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,
		real(dp), dimension(:, :), intent(in), optional	density_aux,
		real(dp), dimension(:, :), intent(in), optional	fock_aux )

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.
density_aux	Optional replicated density coordinates for a separately represented term.
fock_aux	Conjugate potential for the same state; contributes SUM(density_aux*fock_aux) to Tr(PF).

Definition at line 127 of file qs_scf_subspace.F.

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qs_scf_subspace_build()

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 186 of file qs_scf_subspace.F.

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Variable Documentation

scf_subspace_invalid_history

integer, parameter, public qs_scf_subspace::scf_subspace_invalid_history = 100

Definition at line 37 of file qs_scf_subspace.F.