qs_scf Module Reference

Routines for the Quickstep SCF run. More...

Functions/Subroutines
subroutine, public	scf (qs_env, has_converged, total_scf_steps)
	perform an scf procedure in the given qs_env
subroutine, public	scf_env_do_scf (scf_env, scf_control, qs_env, converged, should_stop, total_scf_steps)
	perform an scf loop
subroutine, public	init_scf_loop (scf_env, qs_env, scf_section)
	inits those objects needed if you want to restart the scf with, say only a new initial guess, or different density functional or ... this will happen just before the scf loop starts
subroutine, public	scf_env_cleanup (scf_env)
	perform cleanup operations (like releasing temporary storage) at the end of the scf
subroutine, public	cdft_scf (qs_env, should_stop)
	perform a CDFT scf procedure in the given qs_env

Detailed Description

Routines for the Quickstep SCF run.

History

• Joost VandeVondele (02.2002) added code for: incremental (pab and gvg) update initialisation (init_cube, l_info)
• Joost VandeVondele (02.2002) called the poisson code of the classical part this takes into account the spherical cutoff and allows for isolated systems
• Joost VandeVondele (02.2002) added multiple grid feature changed to spherical cutoff consistently (?) therefore removed the gradient correct functionals
• updated with the new QS data structures (10.04.02,MK)
• copy_matrix replaced by transfer_matrix (11.04.02,MK)
• nrebuild_rho and nrebuild_gvg unified (12.04.02,MK)
• set_mo_occupation for smearing of the MO occupation numbers (17.04.02,MK)
• MO level shifting added (22.04.02,MK)
• Usage of TYPE mo_set_p_type
• Joost VandeVondele (05.2002) added cholesky based diagonalisation
• 05.2002 added pao method [fawzi]
• parallel FFT (JGH 22.05.2002)
• 06.2002 moved KS matrix construction to qs_build_KS_matrix.F [fawzi]
• started to include more LSD (01.2003,Joost VandeVondele)
• 02.2003 scf_env [fawzi]
• got rid of nrebuild (01.2004, Joost VandeVondele)
• 10.2004 removed pao [fawzi]
• 03.2006 large cleaning action [Joost VandeVondele]
• High-spin ROKS added (05.04.06,MK)
• Mandes (10.2013) intermediate energy communication with external communicator added
• kpoints (08.2014, JGH)
• unified k-point and gamma-point code (2014.11) [Ole Schuett]
• added extra SCF loop for CDFT constraints (12.2015) [Nico Holmberg]

Author

Matthias Krack (30.04.2001)

Function/Subroutine Documentation

scf()

subroutine, public qs_scf::scf	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(out), optional	has_converged,
		integer, intent(out), optional	total_scf_steps
	)

perform an scf procedure in the given qs_env

Parameters

qs_env	the qs_environment where to perform the scf procedure
has_converged	...
total_scf_steps	...

History

02.2003 introduced scf_env, moved real work to scf_env_do_scf [fawzi]

Author

fawzi

Note

Definition at line 202 of file qs_scf.F.

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scf_env_do_scf()

subroutine, public qs_scf::scf_env_do_scf	(	type(qs_scf_env_type), pointer	scf_env,
		type(scf_control_type), pointer	scf_control,
		type(qs_environment_type), pointer	qs_env,
		logical, intent(out)	converged,
		logical, intent(out)	should_stop,
		integer, intent(out)	total_scf_steps
	)

perform an scf loop

Parameters

scf_env	the scf_env where to perform the scf procedure
scf_control	...
qs_env	the qs_env, the scf_env lives in
converged	will be true / false if converged is reached
should_stop	...
total_scf_steps	...

History

long history, see cvs and qs_scf module history 02.2003 introduced scf_env [fawzi] 09.2005 Frozen density approximation [TdK] 06.2007 Check for SCF iteration count early [jgh] 10.2019 switch_surf_dip [SGh]

Author

Matthias Krack

Note

Definition at line 346 of file qs_scf.F.

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init_scf_loop()

subroutine, public qs_scf::init_scf_loop	(	type(qs_scf_env_type), pointer	scf_env,
		type(qs_environment_type), pointer	qs_env,
		type(section_vals_type), pointer	scf_section
	)

inits those objects needed if you want to restart the scf with, say only a new initial guess, or different density functional or ... this will happen just before the scf loop starts

Parameters

scf_env	...
qs_env	...
scf_section	...

History

03.2006 created [Joost VandeVondele]

Definition at line 680 of file qs_scf.F.

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scf_env_cleanup()

subroutine, public qs_scf::scf_env_cleanup

(

type(qs_scf_env_type), intent(inout)

scf_env

)

perform cleanup operations (like releasing temporary storage) at the end of the scf

Parameters

scf_env

...

History

02.2003 created [fawzi]

Author

fawzi

Definition at line 956 of file qs_scf.F.

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cdft_scf()

subroutine, public qs_scf::cdft_scf	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(out)	should_stop
	)

perform a CDFT scf procedure in the given qs_env

Parameters

qs_env	the qs_environment where to perform the scf procedure
should_stop	flag determining if calculation should stop

History

12.2015 Created

Author

Nico Holmberg

Definition at line 1070 of file qs_scf.F.

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