#
# Schema for PSML format
# RELAX-NG compact form. See: http://www.relaxng.org/compact-tutorial-20030326.htm
#
# This form can be processed by the jing/trang set of tools, available from
# https://github.com/relaxng/jing-trang
#
# The 'jing' validator can work directly with this .rnc file (RELAX-NG compact form),
# and this is the preferred option.
#
# The 'trang' converter can be used to generate other schema forms, such as:
#
# .rng (RELAX-NG xml form), .xsd (XML Schema)
#
# But note that some features of RELAX-NG cannot be completely represented by XML Schema
# schema files. In particular, in this file, the 'arbitrary attribute' idiom in the
# 'annotation' element is emulated.
#
default namespace = "http://esl.cecam.org/PSML/ns/1.1"
start = PSML
PSML = element psml {
Root.Attributes
, Provenance+ # One or more provenance elements
, PseudoAtomSpec
, Grid? # Optional top-level grid
, ValenceCharge
, CoreCharge? # Optional pseudo-core charge
, (
(SemiLocalPotentials+ , PSOperator?)
|
(SemiLocalPotentials* , PSOperator )
)
, PseudoWaveFunctions* # Zero or more Pseudo Wavefunction groups
}
#
# Definitions of the above grammar symbols follow
#
Root.Attributes = attribute energy_unit { "hartree" }
, attribute length_unit { "bohr" }
, attribute uuid { xsd:NMTOKEN }
, attribute version { xsd:decimal }
# =========
Provenance = element provenance {
attribute record-number { xsd:positiveInteger}?
, attribute creator { xsd:string }
, attribute date { xsd:string }
, Annotation?
, InputFile* # zero or more input files
}
InputFile = element input-file {
attribute name { xsd:NMTOKEN }, # No spaces or commas allowed
text
}
# =========
PseudoAtomSpec = element pseudo-atom-spec { PseudoAtomSpec.Attributes
, Annotation?
, ExchangeCorrelation
, ValenceConfiguration
, CoreConfiguration?
}
# =========
PseudoAtomSpec.Attributes =
attribute atomic-label { xsd:NMTOKEN },
attribute atomic-number { xsd:double },
attribute z-pseudo { xsd:double },
attribute core-corrections { "yes" | "no" },
attribute relativity { "no" | "scalar" | "dirac" },
attribute spin-dft { "yes" | "no" }?,
attribute flavor { xsd:string }?
# =========
ExchangeCorrelation = element exchange-correlation {
Annotation?
, element libxc-info {
attribute number-of-functionals { xsd:positiveInteger },
LibxcFunctional+
}
}
LibxcFunctional = element functional {
attribute id { xsd:positiveInteger },
attribute name { xsd:string },
attribute weight { xsd:double }?,
# allow canonical names and libxc-style symbols
attribute type { "exchange" | "correlation" | "exchange-correlation" |
"XC_EXCHANGE" | "XC_CORRELATION" |
"XC_EXCHANGE_CORRELATION" }?
}
# =========
ValenceConfiguration = element valence-configuration {
attribute total-valence-charge { xsd:double },
Annotation?,
ValenceShell+
}
ValenceShell = Shell
Shell = element shell {
attribute_l,
attribute_n,
attribute occupation { xsd:double },
attribute occupation-up { xsd:double }?,
attribute occupation-down { xsd:double }?
}
# =========
CoreConfiguration = element core-configuration {
attribute total-core-charge { xsd:double },
Annotation?,
CoreShell+
}
CoreShell = Shell
# =========
ValenceCharge = element valence-charge {
attribute total-charge { xsd:double },
attribute is-unscreening-charge { "yes" | "no" }?,
attribute rescaled-to-z-pseudo { "yes" | "no" }?,
Annotation?,
Radfunc
}
# =========
CoreCharge = element pseudocore-charge {
attribute matching-radius { xsd:double }?,
attribute number-of-continuous-derivatives { xsd:nonNegativeInteger }?,
Annotation?,
Radfunc
}
# =========
SemiLocalPotentials = element semilocal-potentials {
attribute_set,
attribute flavor { xsd:string }?,
Annotation?,
Grid?,
Potential+
}
Potential = element slps {
attribute flavor { xsd:string }?,
attribute_l,
attribute_j ?,
attribute_n,
attribute rc { xsd:double },
attribute eref { xsd:double }?,
Radfunc
}
# =========
PSOperator = ( LocalPotential # Local potential
, NonLocalProjectors* ) # Zero or more fully nonlocal groups
LocalPotential = element local-potential {
attribute type { xsd:string },
Annotation?,
Grid?,
Radfunc,
LocalCharge? # Optional local-charge element
}
LocalCharge = element local-charge {
Radfunc
}
# =========
NonLocalProjectors = element nonlocal-projectors {
attribute_set,
Annotation?,
Grid?,
Projector+
}
Projector = element proj {
attribute ekb { xsd:double },
attribute eref { xsd:double }?,
attribute_l,
attribute_j ?,
attribute seq { xsd:positiveInteger },
attribute type { xsd:string },
Radfunc
}+
# =========
PseudoWaveFunctions = element pseudo-wave-functions {
attribute_set,
Annotation?,
Grid?,
PseudoWf+
}
PseudoWf = element pswf {
attribute_l,
attribute_j ?,
attribute_n,
attribute energy_level { xsd:double} ?,
Radfunc
}
# =========
Grid = element grid {
attribute npts { xsd:positiveInteger },
Annotation?,
element grid-data {
list { xsd:double+ } # One or more floating point numbers
}
}
# =========
Radfunc = element radfunc {
Grid?, # Optional grid element
element data {
attribute npts { xsd:positiveInteger }?,
list { xsd:double+ } # One or more floating point numbers
}
}
#
# This is the way to leave the annotations
# as collections of one or more arbitrary attributes
#
# This RELAX NG idiom cannot be directly translated to W3C schema (xsd form),
# but a similar result could be obtained with the <any> and <anyAttribute> xsd elements
#
any_attribute = attribute * { text }
Annotation = element annotation { any_attribute+ }
#
# Convenience enumeration definitions
#
attribute_l = attribute l { "s" | "p" | "d" | "f" | "g" }
attribute_n = attribute n { "1" | "2" | "3" | "4" | "5" | "6" | "7" | "8" | "9" }
attribute_j = attribute j { "0.5" | "1.5" | "2.5" | "3.5" | "4.5" }
attribute_set = attribute set { "non_relativistic" |
"scalar_relativistic" | "spin_orbit" | "lj" |
"up" | "down" | "spin_average" | "spin_difference" |
"user_extension1" | "user_extension2" }