Utility routines for qs_scf. More...

Functions/Subroutines
pure logical function, public	qs_scf_kp_search_endpoint (method)
	identify an accepted OT search endpoint from its iteration label
pure logical function, public	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_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_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_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_candidate_density_delta (scf_env, rho, para_env, delta, kpoints)
	Measure the distance between the diagonalized candidate density and the current density.
subroutine, public	qs_scf_commit_density_candidate (scf_env, rho)
	Commit the diagonalized candidate density without numerical mixing.
subroutine, public	qs_scf_density_mixing (scf_env, rho, para_env, diis_step, kpoints)
	Performs the requested density mixing if any needed.
subroutine, public	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_check_inner_exit (qs_env, scf_env, scf_control, should_stop, just_energy, exit_inner_loop, inner_loop_converged, output_unit, u_changed)
	checks whether exit conditions for inner loop are satisfied
subroutine, public	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_inner_finalize (scf_env, qs_env, diis_step, output_unit)
	Performs the necessary steps before leaving innner scf loop.

Detailed Description

Utility routines for qs_scf.

Function/Subroutine Documentation

◆ qs_scf_kp_search_endpoint()

pure logical function, public qs_scf_loop_utils::qs_scf_kp_search_endpoint ( character(len=*), intent(in) method )

identify an accepted OT search endpoint from its iteration label

Parameters

method OT iteration label

Returns: true for the primary endpoint of every supported minimizer

Definition at line 169 of file qs_scf_loop_utils.F.

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◆ qs_scf_kp_ref_refresh_ready()

pure logical function, public qs_scf_loop_utils::qs_scf_kp_ref_refresh_ready	(	integer, intent(in)	accepted_searches,
		real(kind=dp), intent(in)	residual,
		real(kind=dp), intent(in)	eps_scf,
		logical, intent(in)	base_state,
		logical, intent(in), optional	allow_exit_window )

decide whether a mature variable-occupation REF chart should be rebuilt

Parameters

accepted_searches	accepted search directions in the current REF chart
residual	current OT residual
eps_scf	requested SCF threshold
base_state	whether the current point can start a new search direction
allow_exit_window	whether a prior physical REF rebuild permits an exit-only rebuild

Returns: true inside the asymptotic residual window after sufficient accepted history

Definition at line 192 of file qs_scf_loop_utils.F.

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◆ qs_scf_set_loop_flags()

subroutine, public qs_scf_loop_utils::qs_scf_set_loop_flags	(	type(qs_scf_env_type), pointer	scf_env,
		logical	diis_step,
		logical	energy_only,
		logical	just_energy,
		logical	exit_inner_loop )

computes properties for a given hamiltonian using the current wfn

Parameters

scf_env	...
diis_step	...
energy_only	...
just_energy	...
exit_inner_loop	...

Definition at line 224 of file qs_scf_loop_utils.F.

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◆ qs_scf_new_mos()

subroutine, public qs_scf_loop_utils::qs_scf_new_mos	(	type(qs_environment_type), pointer	qs_env,
		type(qs_scf_env_type), pointer	scf_env,
		type(scf_control_type), pointer	scf_control,
		type(section_vals_type), pointer	scf_section,
		logical	diis_step,
		logical	energy_only,
		type(hairy_probes_type), dimension(:), optional, pointer	probe )

takes known energy and derivatives and produces new wfns and or density matrix

Parameters

qs_env	...
scf_env	...
scf_control	...
scf_section	...
diis_step	...
energy_only	...
probe	...

Definition at line 261 of file qs_scf_loop_utils.F.

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◆ qs_scf_new_mos_kp()

subroutine, public qs_scf_loop_utils::qs_scf_new_mos_kp	(	type(qs_environment_type), pointer	qs_env,
		type(qs_scf_env_type), pointer	scf_env,
		type(scf_control_type), pointer	scf_control,
		logical	diis_step,
		type(hairy_probes_type), dimension(:), optional, pointer	probe,
		logical, intent(out), optional	ot_kp_subspace_refresh,
		logical, intent(in), optional	allow_ot_kp_subspace_refresh,
		logical, intent(in), optional	allow_ot_kp_exit_refresh,
		integer, intent(in), optional	accepted_ot_kp_searches,
		logical, intent(out), optional	added_mos_auto_grow,
		logical, intent(out), optional	energy_only )

Updates MOs and density matrix using diagonalization Kpoint code.

Parameters

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	...

Definition at line 458 of file qs_scf_loop_utils.F.

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◆ qs_scf_candidate_density_delta()

subroutine, public qs_scf_loop_utils::qs_scf_candidate_density_delta	(	type(qs_scf_env_type), pointer	scf_env,
		type(qs_rho_type), pointer	rho,
		type(mp_para_env_type), pointer	para_env,
		real(kind=dp), intent(out)	delta,
		type(kpoint_type), optional, pointer	kpoints )

Measure the distance between the diagonalized candidate density and the current density.

Parameters

scf_env	Holds SCF environment information.
rho	Current electron density.
para_env	Parallel environment.
delta	Maximum change of the density and any separately stored density coordinates.
kpoints	Optional Bloch densities for the Lowdin convergence check.

Definition at line 3220 of file qs_scf_loop_utils.F.

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◆ qs_scf_commit_density_candidate()

subroutine, public qs_scf_loop_utils::qs_scf_commit_density_candidate	(	type(qs_scf_env_type), pointer	scf_env,
		type(qs_rho_type), pointer	rho )

Commit the diagonalized candidate density without numerical mixing.

Parameters

scf_env	Holds SCF environment information.
rho	Electron density to update.

Definition at line 3255 of file qs_scf_loop_utils.F.

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◆ qs_scf_density_mixing()

subroutine, public qs_scf_loop_utils::qs_scf_density_mixing	(	type(qs_scf_env_type), pointer	scf_env,
		type(qs_rho_type), pointer	rho,
		type(mp_para_env_type), pointer	para_env,
		logical	diis_step,
		type(kpoint_type), optional, pointer	kpoints )

Performs the requested density mixing if any needed.

Parameters

scf_env	Holds SCF environment information
rho	All data for the electron density
para_env	Parallel environment
diis_step	Did we do a DIIS step?
kpoints	Optional Bloch state with separate Lowdin density coordinates.

Definition at line 3284 of file qs_scf_loop_utils.F.

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◆ qs_scf_check_outer_exit()

subroutine, public qs_scf_loop_utils::qs_scf_check_outer_exit	(	type(qs_environment_type), pointer	qs_env,
		type(qs_scf_env_type), pointer	scf_env,
		type(scf_control_type), pointer	scf_control,
		logical	should_stop,
		logical	outer_loop_converged,
		logical	exit_outer_loop )

checks whether exit conditions for outer loop are satisfied

Parameters

qs_env	...
scf_env	...
scf_control	...
should_stop	...
outer_loop_converged	...
exit_outer_loop	...

Definition at line 3336 of file qs_scf_loop_utils.F.

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◆ qs_scf_check_inner_exit()

subroutine, public qs_scf_loop_utils::qs_scf_check_inner_exit	(	type(qs_environment_type), pointer	qs_env,
		type(qs_scf_env_type), pointer	scf_env,
		type(scf_control_type), pointer	scf_control,
		logical	should_stop,
		logical	just_energy,
		logical	exit_inner_loop,
		logical	inner_loop_converged,
		integer	output_unit,
		logical, intent(out)	u_changed )

checks whether exit conditions for inner loop are satisfied

Parameters

qs_env	...
scf_env	...
scf_control	...
should_stop	...
just_energy	...
exit_inner_loop	...
inner_loop_converged	...
output_unit	...
u_changed	Whether a Lowdin k-point U step requires restarting the SCF history.

Definition at line 3376 of file qs_scf_loop_utils.F.

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◆ qs_scf_rho_update()

subroutine, public qs_scf_loop_utils::qs_scf_rho_update	(	type(qs_rho_type), pointer	rho,
		type(qs_environment_type), pointer	qs_env,
		type(qs_scf_env_type), pointer	scf_env,
		type(qs_ks_env_type), pointer	ks_env,
		logical, intent(in)	mix_rho )

Performs the updates rho (takes care of mixing as well).

Parameters

rho	...
qs_env	...
scf_env	...
ks_env	...
mix_rho	...

Definition at line 3533 of file qs_scf_loop_utils.F.

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◆ qs_scf_inner_finalize()

subroutine, public qs_scf_loop_utils::qs_scf_inner_finalize	(	type(qs_scf_env_type), pointer	scf_env,
		type(qs_environment_type), pointer	qs_env,
		logical	diis_step,
		integer, intent(in)	output_unit )

Performs the necessary steps before leaving innner scf loop.

Parameters

scf_env	...
qs_env	...
diis_step	...
output_unit	...

Definition at line 3571 of file qs_scf_loop_utils.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ qs_scf_kp_search_endpoint()

◆ qs_scf_kp_ref_refresh_ready()

◆ qs_scf_set_loop_flags()

◆ qs_scf_new_mos()

◆ qs_scf_new_mos_kp()

◆ qs_scf_candidate_density_delta()

◆ qs_scf_commit_density_candidate()

◆ qs_scf_density_mixing()

◆ qs_scf_check_outer_exit()

◆ qs_scf_check_inner_exit()

◆ qs_scf_rho_update()

◆ qs_scf_inner_finalize()