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. More...

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

Function/Subroutine Documentation

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.

Parameters

Definition at line 211 of file energy_corrections.F.

Here is the call graph for this function:

Here is the caller graph for this function: