qs_energy_init Module Reference

Utility subroutine for qs energy calculation. More...

Functions/Subroutines
subroutine, public	qs_energies_init (qs_env, calc_forces)
	Refactoring of qs_energies_scf. Driver routine for the initial setup and calculations for a qs energy calculation.

Detailed Description

Utility subroutine for qs energy calculation.

History

11.2016 split out from qs_energy_utils

Author

MK (29.10.2002)

Function/Subroutine Documentation

qs_energies_init()

subroutine, public qs_energy_init::qs_energies_init	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	calc_forces
	)

Refactoring of qs_energies_scf. Driver routine for the initial setup and calculations for a qs energy calculation.

Parameters

qs_env	...
calc_forces	...

History

05.2013 created [Florian Schiffmann]

Definition at line 91 of file qs_energy_init.F.

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