atom_output Module Reference

Routines that print various information about an atomic kind. More...

Functions/Subroutines
subroutine, public	atom_print_info (zval, info, iw)
	Print an information string related to the atomic kind.
subroutine, public	atom_print_state (state, iw)
	Print information about electronic state.
subroutine, public	atom_print_energies (atom, iw)
	Print energy components.
subroutine, public	atom_print_zmp_iteration (iter, deps, atom, iw)
	Printing of the atomic iterations when ZMP is active.
subroutine, public	atom_print_iteration (iter, deps, etot, iw)
	Print convergence information.
subroutine, public	atom_print_basis (atom_basis, iw, title)
	Print atomic basis set.
subroutine, public	atom_print_basis_file (atom_basis, wfn)
	Print the optimized atomic basis set into a file.
subroutine, public	atom_print_method (atom, iw)
	Print information about the electronic structure method in use.
subroutine, public	atom_print_potential (potential, iw)
	Print information about the pseudo-potential.
subroutine, public	atom_write_pseudo_param (gthpot, iunit)
	Print GTH pseudo-potential parameters.
subroutine, public	atom_print_orbitals (atom, iw, xmgrace)
	Print atomic orbitals.

Detailed Description

Routines that print various information about an atomic kind.

Function/Subroutine Documentation

atom_print_info()

subroutine, public atom_output::atom_print_info	(	integer, intent(in)	zval,
		character(len=*), intent(in)	info,
		integer, intent(in)	iw
	)

Print an information string related to the atomic kind.

Parameters

zval	atomic number
info	information string
iw	output file unit

History

• 09.2008 created [Juerg Hutter]

Definition at line 68 of file atom_output.F.

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atom_print_state()

subroutine, public atom_output::atom_print_state	(	type(atom_state)	state,
		integer, intent(in)	iw
	)

Print information about electronic state.

Parameters

state	electronic state
iw	output file unit

History

• 02.2010 unrestricted KS and HF methods [Juerg Hutter]
• 11.2009 print multiplicity [Juerg Hutter]
• 08.2008 created [Juerg Hutter]

Definition at line 87 of file atom_output.F.

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atom_print_energies()

subroutine, public atom_output::atom_print_energies	(	type(atom_type)	atom,
		integer, intent(in)	iw
	)

Print energy components.

Parameters

atom	information about the atomic kind
iw	output file unit

History

• 05.2010 print virial coefficient [Juerg Hutter]
• 02.2010 unrestricted KS and HF methods [Juerg Hutter]
• 09.2008 print orbital energies [Juerg Hutter]
• 08.2008 created [Juerg Hutter]

Definition at line 179 of file atom_output.F.

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atom_print_zmp_iteration()

subroutine, public atom_output::atom_print_zmp_iteration	(	integer, intent(in)	iter,
		real(dp), intent(in)	deps,
		type(atom_type), intent(in)	atom,
		integer, intent(in)	iw
	)

Printing of the atomic iterations when ZMP is active.

Parameters

iter	current iteration number
deps	convergence
atom	intormation about the atomic kind
iw	output file unit

Author

D. Varsano [danie.nosp@m.le.v.nosp@m.arsan.nosp@m.o@na.nosp@m.no.cn.nosp@m.r.it]

Definition at line 252 of file atom_output.F.

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atom_print_iteration()

subroutine, public atom_output::atom_print_iteration	(	integer, intent(in)	iter,
		real(dp), intent(in)	deps,
		real(dp), intent(in)	etot,
		integer, intent(in)	iw
	)

Print convergence information.

Parameters

iter	current iteration number
deps	convergency
etot	total energy
iw	output file unit

History

• 08.2008 created [Juerg Hutter]

Definition at line 276 of file atom_output.F.

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atom_print_basis()

subroutine, public atom_output::atom_print_basis	(	type(atom_basis_type)	atom_basis,
		integer, intent(in)	iw,
		character(len=*)	title
	)

Print atomic basis set.

Parameters

atom_basis	atomic basis set
iw	output file unit
title	header to print on top of the basis set

History

• 09.2008 created [Juerg Hutter]

Definition at line 297 of file atom_output.F.

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atom_print_basis_file()

subroutine, public atom_output::atom_print_basis_file	(	type(atom_basis_type)	atom_basis,
		real(kind=dp), dimension(:, :, 0:), optional	wfn
	)

Print the optimized atomic basis set into a file.

Parameters

atom_basis	atomic basis set
wfn	...

History

• 11.2016 revised output format [Matthias Krack]
• 11.2011 Slater basis functions [Juerg Hutter]
• 03.2011 created [Juerg Hutter]

Note

The basis set is stored as the file 'OPT_BASIS' inside the current working directory. It may be a good idea, however, to specify the name of this file via some input section.

Definition at line 390 of file atom_output.F.

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atom_print_method()

subroutine, public atom_output::atom_print_method	(	type(atom_type)	atom,
		integer, intent(in)	iw
	)

Print information about the electronic structure method in use.

Parameters

atom	information about the atomic kind
iw	output file unit

History

• 09.2015 direct use of the LibXC Fortran interface [Andreas Gloess]
• 10.2012 LibXC interface [Fabien Tran]
• 02.2010 unrestricted KS and HF methods [Juerg Hutter]
• 04.2009 print geometrical Gaussian type orbitals [Juerg Hutter]
• 09.2008 new subroutine's prototype; print relativistic methods [Juerg Hutter]
• 09.2008 created [Juerg Hutter]

Definition at line 508 of file atom_output.F.

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atom_print_potential()

subroutine, public atom_output::atom_print_potential	(	type(atom_potential_type)	potential,
		integer, intent(in)	iw
	)

Print information about the pseudo-potential.

Parameters

potential	pseudo-potential
iw	output file unit

History

• 05.2017 SGP pseudo-potentials [Juerg Hutter]
• 02.2016 pseudo-potential in Quantum Espresso UPF format [Juerg Hutter]
• 01.2016 new confinement potential form [Juerg Hutter]
• 03.2010 extension of GTH pseudo-potential definition [Juerg Hutter]
• 05.2009 GTH pseudo-potential [Juerg Hutter]
• 09.2008 created [Juerg Hutter]

Definition at line 644 of file atom_output.F.

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atom_write_pseudo_param()

subroutine, public atom_output::atom_write_pseudo_param	(	type(atom_gthpot_type), intent(inout)	gthpot,
		integer, intent(in), optional	iunit
	)

Print GTH pseudo-potential parameters.

Parameters

gthpot	pseudo-potential
iunit	output file unit

History

• 09.2012 created [Juerg Hutter]

Note

The pseudo-potential is written into the 'iunit' file unit or as the file 'GTH-PARAMETER' inside the current working directory if the I/O unit is not given explicitly.

Definition at line 765 of file atom_output.F.

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atom_print_orbitals()

subroutine, public atom_output::atom_print_orbitals	(	type(atom_type), pointer	atom,
		integer, intent(in)	iw,
		logical, intent(in), optional	xmgrace
	)

Print atomic orbitals.

Parameters

atom	information about the atomic kind
iw	output file unit
xmgrace	...

History

• 04.2013 created [Juerg Hutter]

Definition at line 850 of file atom_output.F.

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