atom_energy Module Reference

Functions/Subroutines
subroutine, public	atom_energy_opt (atom_section)
	Compute the atomic energy. More...

Function/Subroutine Documentation

atom_energy_opt()

subroutine, public atom_energy::atom_energy_opt

(

type(section_vals_type), pointer

atom_section

)

Compute the atomic energy.

Parameters

atom_section

ATOM input section

History

• 11.2016 geometrical response basis set [Juerg Hutter]
• 07.2016 ADMM analysis [Juerg Hutter]
• 02.2014 non-additive kinetic energy term [Juerg Hutter]
• 11.2013 Zhao, Morrison, and Parr (ZMP) potential [Daniele Varsano]
• 02.2010 unrestricted KS and HF methods [Juerg Hutter]
• 05.2009 electronic density fit [Juerg Hutter]
• 04.2009 refactored and renamed to atom_energy_opt() [Juerg Hutter]
• 08.2008 created as atom_energy() [Juerg Hutter]

Definition at line 80 of file atom_energy.F.

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