qs_scf_output Module Reference

Functions/Subroutines
subroutine, public	qs_scf_print_summary (output_unit, qs_env)
	writes a summary of information after scf
subroutine, public	qs_scf_initial_info (output_unit, mos, dft_control)
	writes basic information at the beginning of an scf run
subroutine, public	qs_scf_write_mos (qs_env, scf_env, final_mos)
	Write the MO eigenvector, eigenvalues, and occupation numbers to the output unit.
subroutine, public	qs_scf_outer_loop_info (output_unit, scf_control, scf_env, energy, total_steps, should_stop, outer_loop_converged)
	writes basic information obtained in a scf outer loop step
subroutine, public	qs_scf_loop_info (scf_env, output_unit, just_energy, t1, t2, energy)
	writes basic information obtained in a scf step
subroutine, public	qs_scf_loop_print (qs_env, scf_env, para_env)
	collects the 'heavy duty' printing tasks out of the SCF loop
subroutine, public	qs_scf_cdft_info (output_unit, scf_control, scf_env, cdft_control, energy, total_steps, should_stop, outer_loop_converged, cdft_loop)
	writes CDFT constraint information and optionally CDFT scf loop info
subroutine, public	qs_scf_cdft_initial_info (output_unit, cdft_control)
	writes information about the CDFT env
subroutine, public	qs_scf_cdft_constraint_info (output_unit, cdft_control)
	writes CDFT constraint information

Function/Subroutine Documentation

qs_scf_print_summary()

subroutine, public qs_scf_output::qs_scf_print_summary	(	integer, intent(in)	output_unit,
		type(qs_environment_type), pointer	qs_env
	)

writes a summary of information after scf

Parameters

output_unit	...
qs_env	...

Definition at line 109 of file qs_scf_output.F.

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qs_scf_initial_info()

subroutine, public qs_scf_output::qs_scf_initial_info	(	integer	output_unit,
		type(mo_set_type), dimension(:), intent(in)	mos,
		type(dft_control_type), pointer	dft_control
	)

writes basic information at the beginning of an scf run

Parameters

output_unit	...
mos	...
dft_control	...

Definition at line 141 of file qs_scf_output.F.

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qs_scf_write_mos()

subroutine, public qs_scf_output::qs_scf_write_mos	(	type(qs_environment_type), pointer	qs_env,
		type(qs_scf_env_type), pointer	scf_env,
		logical, intent(in)	final_mos
	)

Write the MO eigenvector, eigenvalues, and occupation numbers to the output unit.

Parameters

qs_env	...
scf_env	...
final_mos	...

History

• Revise MO printout to enable eigenvalues with OT (05.05.2021, MK)

Definition at line 177 of file qs_scf_output.F.

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qs_scf_outer_loop_info()

subroutine, public qs_scf_output::qs_scf_outer_loop_info	(	integer	output_unit,
		type(scf_control_type), pointer	scf_control,
		type(qs_scf_env_type), pointer	scf_env,
		type(qs_energy_type), pointer	energy,
		integer	total_steps,
		logical, intent(in)	should_stop,
		logical, intent(in)	outer_loop_converged
	)

writes basic information obtained in a scf outer loop step

Parameters

output_unit	...
scf_control	...
scf_env	...
energy	...
total_steps	...
should_stop	...
outer_loop_converged	...

Definition at line 489 of file qs_scf_output.F.

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qs_scf_loop_info()

subroutine, public qs_scf_output::qs_scf_loop_info	(	type(qs_scf_env_type), pointer	scf_env,
		integer	output_unit,
		logical	just_energy,
		real(kind=dp)	t1,
		real(kind=dp)	t2,
		type(qs_energy_type), pointer	energy
	)

writes basic information obtained in a scf step

Parameters

scf_env	...
output_unit	...
just_energy	...
t1	...
t2	...
energy	...

Definition at line 527 of file qs_scf_output.F.

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qs_scf_loop_print()

subroutine, public qs_scf_output::qs_scf_loop_print	(	type(qs_environment_type), pointer	qs_env,
		type(qs_scf_env_type), pointer	scf_env,
		type(mp_para_env_type), pointer	para_env
	)

collects the 'heavy duty' printing tasks out of the SCF loop

Parameters

qs_env	...
scf_env	...
para_env	...

History

03.2006 created [Joost VandeVondele]

Definition at line 821 of file qs_scf_output.F.

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qs_scf_cdft_info()

subroutine, public qs_scf_output::qs_scf_cdft_info	(	integer	output_unit,
		type(scf_control_type), pointer	scf_control,
		type(qs_scf_env_type), pointer	scf_env,
		type(cdft_control_type), pointer	cdft_control,
		type(qs_energy_type), pointer	energy,
		integer	total_steps,
		logical, intent(in)	should_stop,
		logical, intent(in)	outer_loop_converged,
		logical, intent(in)	cdft_loop
	)

writes CDFT constraint information and optionally CDFT scf loop info

Parameters

output_unit	where to write the information
scf_control	settings of the SCF loop
scf_env	the env which holds convergence data
cdft_control	the env which holds information about the constraint
energy	the total energy
total_steps	the total number of performed SCF iterations
should_stop	if the calculation should stop
outer_loop_converged	logical which determines if the CDFT SCF loop converged
cdft_loop	logical which determines a CDFT SCF loop is active

History

12.2015 created [Nico Holmberg]

Definition at line 960 of file qs_scf_output.F.

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qs_scf_cdft_initial_info()

subroutine, public qs_scf_output::qs_scf_cdft_initial_info	(	integer	output_unit,
		type(cdft_control_type), pointer	cdft_control
	)

writes information about the CDFT env

Parameters

output_unit	where to write the information
cdft_control	the CDFT env that stores information about the constraint calculation

History

12.2015 created [Nico Holmberg]

Definition at line 1002 of file qs_scf_output.F.

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qs_scf_cdft_constraint_info()

subroutine, public qs_scf_output::qs_scf_cdft_constraint_info	(	integer	output_unit,
		type(cdft_control_type), pointer	cdft_control
	)

writes CDFT constraint information

Parameters

output_unit	where to write the information
cdft_control	the env which holds information about the constraint

History

08.2018 separated from qs_scf_cdft_info to make code callable elsewhere [Nico Holmberg]

Definition at line 1144 of file qs_scf_output.F.

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