atom_electronic_structure Module Reference

Functions/Subroutines
subroutine, public	calculate_atom (atom, iw, noguess, converged)
	General routine to perform electronic structure atomic calculations. More...

Function/Subroutine Documentation

calculate_atom()

subroutine, public atom_electronic_structure::calculate_atom	(	type(atom_type), pointer	atom,
		integer, intent(in)	iw,
		logical, intent(in), optional	noguess,
		logical, intent(out), optional	converged
	)

General routine to perform electronic structure atomic calculations.

Parameters

atom	information about the atomic kind
iw	output file unit
noguess	skip initial guess
converged	whether SCF iterations have been converged

History

• 06.2017 disable XC input options [Juerg Hutter]
• 11.2009 created from the subroutine calculate_atom() [Juerg Hutter]

Definition at line 59 of file atom_electronic_structure.F.

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