energy_corrections Module Reference

Routines for an energy correction on top of a Kohn-Sham calculation. More...

Functions/Subroutines
subroutine, public	energy_correction (qs_env, ec_init, calculate_forces)
	Energy Correction to a Kohn-Sham simulation Available energy corrections: (1) Harris energy functional (2) Density-corrected DFT (3) Energy from external source.

Detailed Description

Routines for an energy correction on top of a Kohn-Sham calculation.

History

03.2014 created 09.2019 Moved from KG to Kohn-Sham 08.2022 Add Density-Corrected DFT methods 04.2023 Add hybrid functionals for DC-DFT 10.2024 Add external energy method

Author

JGH

Function/Subroutine Documentation

energy_correction()

subroutine, public energy_corrections::energy_correction	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in), optional	ec_init,
		logical, intent(in), optional	calculate_forces
	)

Energy Correction to a Kohn-Sham simulation Available energy corrections: (1) Harris energy functional (2) Density-corrected DFT (3) Energy from external source.

Parameters

qs_env	...
ec_init	...
calculate_forces	...

History

03.2014 created

Author

JGH

Definition at line 222 of file energy_corrections.F.

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