m_psml_dump Module

Functions to handle PSML pseudopotential format structures @author Alberto Garcia

Uses

Contents

Variables

dp global_debug sym

Subroutines

ps_DumpToPSMLFile dump_provenance dump_xc_info dump_config_val dump_pseudo_atom_spec dump_radfunc dump_valence_charge dump_core_charge dump_valence_kinetic_energy_density dump_core_kinetic_energy_density dump_semilocal_potentials dump_local_potential dump_nonlocal_projectors dump_pseudo_wavefunctions dump_grid dump_annotation my_add_attribute

Variables

Type	Visibility	Attributes		Name		Initial
integer,	public,	parameter	::	dp	=	selected_real_kind(14)
logical,	public		::	global_debug	=	.false.
character(len=1),	public,	dimension(0:4)	::	sym	=	(/"s", "p", "d", "f", "g"/)

Subroutines

public subroutine ps_DumpToPSMLFile(ps, fname, indent)

Arguments

Type	Intent	Optional	Attributes		Name
type(ps_t),	intent(in)			::	ps
character(len=*),	intent(in)			::	fname
logical,	intent(in),	optional		::	indent

private subroutine dump_provenance(xf, p)

Arguments

Type	Intent	Optional	Attributes		Name
type(xmlf_t),	intent(inout)			::	xf
type(provenance_t),			pointer	::	p

private subroutine dump_xc_info(xf, p)

Arguments

Type	Intent	Optional	Attributes		Name
type(xmlf_t),	intent(inout)			::	xf
type(xc_t),	intent(in)			::	p

private subroutine dump_config_val(xf, p)

Arguments

Type	Intent	Optional	Attributes		Name
type(xmlf_t),	intent(inout)			::	xf
type(config_val_t),	intent(in)			::	p

private subroutine dump_pseudo_atom_spec(xf, ps)

Arguments

Type	Intent	Optional	Attributes		Name
type(xmlf_t),	intent(inout)			::	xf
type(ps_t),	intent(in),		target	::	ps

private subroutine dump_radfunc(xf, rf, parent_grid)

Arguments

Type	Intent	Optional	Attributes		Name
type(xmlf_t),	intent(inout)			::	xf
type(radfunc_t),	intent(in)			::	rf
type(Grid_t)				::	parent_grid

private subroutine dump_valence_charge(xf, val, parent_grid)

Arguments

Type	Intent	Optional	Attributes		Name
type(xmlf_t),	intent(inout)			::	xf
type(valence_charge_t),	intent(in)			::	val
type(Grid_t)				::	parent_grid

private subroutine dump_core_charge(xf, core, parent_grid)

Arguments

Type	Intent	Optional	Attributes		Name
type(xmlf_t),	intent(inout)			::	xf
type(core_charge_t),	intent(in)			::	core
type(Grid_t)				::	parent_grid

private subroutine dump_valence_kinetic_energy_density(xf, val, parent_grid)

Arguments

Type	Intent	Optional	Attributes		Name
type(xmlf_t),	intent(inout)			::	xf
type(valence_kinetic_energy_density_t),	intent(in)			::	val
type(Grid_t)				::	parent_grid

private subroutine dump_core_kinetic_energy_density(xf, core, parent_grid)

Arguments

Type	Intent	Optional	Attributes		Name
type(xmlf_t),	intent(inout)			::	xf
type(core_kinetic_energy_density_t),	intent(in)			::	core
type(Grid_t)				::	parent_grid

private subroutine dump_semilocal_potentials(xf, ps)

Arguments

Type	Intent	Optional	Attributes		Name
type(xmlf_t),	intent(inout)			::	xf
type(ps_t),	intent(in),		target	::	ps

private subroutine dump_local_potential(xf, ps)

Arguments

Type	Intent	Optional	Attributes		Name
type(xmlf_t),	intent(inout)			::	xf
type(ps_t),	intent(in),		target	::	ps

private subroutine dump_nonlocal_projectors(xf, ps)

Arguments

Type	Intent	Optional	Attributes		Name
type(xmlf_t),	intent(inout)			::	xf
type(ps_t),	intent(in),		target	::	ps

private subroutine dump_pseudo_wavefunctions(xf, ps)

Arguments

Type	Intent	Optional	Attributes		Name
type(xmlf_t),	intent(inout)			::	xf
type(ps_t),	intent(in),		target	::	ps

private subroutine dump_grid(xf, agrid)

Arguments

Type	Intent	Optional	Attributes		Name
type(xmlf_t),	intent(inout)			::	xf
type(Grid_t),	intent(in)			::	agrid

private subroutine dump_annotation(xf, annotation)

Arguments

Type	Intent	Optional	Attributes		Name
type(xmlf_t),	intent(inout)			::	xf
type(assoc_list_t),	intent(in)			::	annotation

private subroutine my_add_attribute(xf, name, value)

Arguments

Type	Intent	Optional	Attributes		Name
type(xmlf_t),	intent(inout)			::	xf
character(len=*),	intent(in)			::	name
character(len=*),	intent(in)			::	value