qs_scf_oda Module Reference

Safeguarded optimal damping of raw Roothaan SCF steps. More...

Functions/Subroutines
subroutine, public	qs_scf_oda_apply (qs_env, scf_env, rho, ks_env, base_fock, matrix_ks, rho_ao, base_energy, predictor_lambda, predictor_valid, applied, state_evaluated, evaluated_energy)
	Apply a safeguarded ODA line search to an already diagonalized raw SCF endpoint.

Detailed Description

Safeguarded optimal damping of raw Roothaan SCF steps.

Function/Subroutine Documentation

qs_scf_oda_apply()

subroutine, public qs_scf_oda::qs_scf_oda_apply	(	type(qs_environment_type), pointer	qs_env,
		type(qs_scf_env_type), pointer	scf_env,
		type(qs_rho_type), pointer	rho,
		type(qs_ks_env_type), pointer	ks_env,
		type(dbcsr_p_type), dimension(:, :), intent(in)	base_fock,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_ks,
		type(dbcsr_p_type), dimension(:, :), pointer	rho_ao,
		type(qs_energy_type), intent(in)	base_energy,
		real(kind=dp), intent(inout)	predictor_lambda,
		logical, intent(inout)	predictor_valid,
		logical, intent(out)	applied,
		logical, intent(out)	state_evaluated,
		type(qs_energy_type), intent(out)	evaluated_energy )

Apply a safeguarded ODA line search to an already diagonalized raw SCF endpoint.

Parameters

qs_env	Quickstep environment.
scf_env	SCF environment; p_mix_new contains the raw endpoint.
rho	Current accepted density at lambda=0.
ks_env	Kohn-Sham environment.
base_fock	Raw F[P0] retained with the accepted ADIIS history state.
matrix_ks	Fock matrix updated during trial evaluations.
rho_ao	Current accepted AO density, indexed by spin and real-space image cell.
base_energy	Evaluated energy components of P0.
predictor_lambda	Initial trial step and prediction for the next consecutive ODA call.
predictor_valid	Whether predictor_lambda can be reused for a consecutive ODA call.
applied	Whether an energy-safeguarded ODA step was accepted.
state_evaluated	Whether the returned density and Fock state were fully evaluated.
evaluated_energy	Energy components of the fully evaluated returned state.

Definition at line 67 of file qs_scf_oda.F.

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