qs_scf_subspace.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_scf_subspace
	History management and matrix combination for ADIIS.

Functions/Subroutines
subroutine, public	qs_scf_subspace::qs_scf_subspace_update_shift (buffer, shift)
	Adapt candidate regularization from two evaluated states; no trial KS builds.
subroutine, public	qs_scf_subspace::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::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::qs_scf_subspace_build (buffer)
	Solve the ADIIS model from previously accepted history and form an effective KS matrix.

Variables
integer, parameter, public	qs_scf_subspace::scf_subspace_invalid_history = 100