qs_energy Module Reference

Perform a QUICKSTEP wavefunction optimization (single point) More...

Functions/Subroutines
subroutine, public	qs_energies (qs_env, consistent_energies, calc_forces)
	Driver routine for QUICKSTEP single point wavefunction optimization.

Detailed Description

Perform a QUICKSTEP wavefunction optimization (single point)

History

none

Author

MK (29.10.2002)

Function/Subroutine Documentation

qs_energies()

subroutine, public qs_energy::qs_energies	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in), optional	consistent_energies,
		logical, intent(in), optional	calc_forces
	)

Driver routine for QUICKSTEP single point wavefunction optimization.

Parameters

qs_env	...
consistent_energies	...
calc_forces	...

Date

29.10.2002

History

• consistent_energies option added (25.08.2005, TdK)
• introduced driver for energy in order to properly decide between SCF or RTP (fschiff 02.09)

Author

MK

Version

1.0

Definition at line 69 of file qs_energy.F.

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