qs_scf_oda.F File Reference

#include "./base/base_uses.f90"

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Modules
module	qs_scf_oda
	Safeguarded optimal damping of raw Roothaan SCF steps.

Functions/Subroutines
subroutine, public	qs_scf_oda::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.