qs_scf_loop_utils.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_scf_loop_utils
	Utility routines for qs_scf.

Functions/Subroutines
pure logical function, public	qs_scf_loop_utils::qs_scf_kp_search_endpoint (method)
	identify an accepted OT search endpoint from its iteration label
pure logical function, public	qs_scf_loop_utils::qs_scf_kp_ref_refresh_ready (accepted_searches, residual, eps_scf, base_state, allow_exit_window)
	decide whether a mature variable-occupation REF chart should be rebuilt
subroutine, public	qs_scf_loop_utils::qs_scf_set_loop_flags (scf_env, diis_step, energy_only, just_energy, exit_inner_loop)
	computes properties for a given hamiltonian using the current wfn
subroutine, public	qs_scf_loop_utils::qs_scf_new_mos (qs_env, scf_env, scf_control, scf_section, diis_step, energy_only, probe)
	takes known energy and derivatives and produces new wfns and or density matrix
subroutine, public	qs_scf_loop_utils::qs_scf_new_mos_kp (qs_env, scf_env, scf_control, diis_step, probe, ot_kp_subspace_refresh, allow_ot_kp_subspace_refresh, allow_ot_kp_exit_refresh, accepted_ot_kp_searches, added_mos_auto_grow, energy_only)
	Updates MOs and density matrix using diagonalization Kpoint code.
subroutine, public	qs_scf_loop_utils::qs_scf_candidate_density_delta (scf_env, rho, para_env, delta)
	Measure the distance between the diagonalized candidate density and the current density.
subroutine, public	qs_scf_loop_utils::qs_scf_commit_density_candidate (scf_env, rho)
	Commit the diagonalized candidate density without numerical mixing.
subroutine, public	qs_scf_loop_utils::qs_scf_density_mixing (scf_env, rho, para_env, diis_step)
	Performs the requested density mixing if any needed.
subroutine, public	qs_scf_loop_utils::qs_scf_check_outer_exit (qs_env, scf_env, scf_control, should_stop, outer_loop_converged, exit_outer_loop)
	checks whether exit conditions for outer loop are satisfied
subroutine, public	qs_scf_loop_utils::qs_scf_check_inner_exit (qs_env, scf_env, scf_control, should_stop, just_energy, exit_inner_loop, inner_loop_converged, output_unit)
	checks whether exit conditions for inner loop are satisfied
subroutine, public	qs_scf_loop_utils::qs_scf_rho_update (rho, qs_env, scf_env, ks_env, mix_rho)
	Performs the updates rho (takes care of mixing as well).
subroutine, public	qs_scf_loop_utils::qs_scf_inner_finalize (scf_env, qs_env, diis_step, output_unit)
	Performs the necessary steps before leaving innner scf loop.