qs_core_energies.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
interface	qs_core_energies::calculate_ptrace

Modules
module	qs_core_energies
	Calculation of the energies concerning the core charge distribution.

Functions/Subroutines
subroutine, public	qs_core_energies::calculate_ecore_overlap (qs_env, para_env, calculate_forces, molecular, e_overlap_core, atecc)
	Calculate the overlap energy of the core charge distribution.
subroutine, public	qs_core_energies::calculate_ecore_self (qs_env, e_self_core, atecc)
	Calculate the self energy of the core charge distribution.
subroutine, public	qs_core_energies::calculate_ecore_alpha (qs_env, alpha, atecc)
	Calculate the overlap and self energy of the core charge distribution for a given alpha Use a minimum image convention and double loop over all atoms.