qs_scf_loop_utils Module Reference

Utility routines for qs_scf. More...

Functions/Subroutines
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)
	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)
	Updates MOs and density matrix using diagonalization Kpoint code.
subroutine, public	qs_scf_density_mixing (scf_env, rho, para_env, diis_step)
	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, exit_inner_loop, inner_loop_converged, output_unit)
	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_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 90 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
	)

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	...

Definition at line 121 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
	)

Updates MOs and density matrix using diagonalization Kpoint code.

Parameters

qs_env	...
scf_env	...
scf_control	...
diis_step	...

Definition at line 292 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
	)

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?

Definition at line 453 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 493 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	exit_inner_loop,
		logical	inner_loop_converged,
		integer	output_unit
	)

checks whether exit conditions for inner loop are satisfied

Parameters

qs_env	...
scf_env	...
scf_control	...
should_stop	...
exit_inner_loop	...
inner_loop_converged	...
output_unit	...

Definition at line 531 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 619 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 649 of file qs_scf_loop_utils.F.

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