<?xml version="1.0" encoding="UTF-8"?>
<xs:schema xmlns:xs="http://www.w3.org/2001/XMLSchema" >
    <xs:annotation>
    	<xs:documentation>schema for species db</xs:documentation>
<xs:appinfo>
<title>Species file format reference</title>
<root>sp</root> 
</xs:appinfo>
</xs:annotation>
<xs:simpleType name="fortrandouble">
  <xs:restriction base="xs:token">
    <xs:pattern value="[-]?[0-9]*\.?[0-9]+([eEdDqQ][-+]?[0-9]+)?"/>
  </xs:restriction>
</xs:simpleType>
    <xs:element name="wf" >
        <xs:annotation>
        	<xs:documentation>defines the radial part of an  atomic wavefunction. This functions used to construct a lapw orbital. The actual basisfunctions  for the calculation inside the MT are linear combinations of these and Ylm.</xs:documentation>
        </xs:annotation>
        
        <xs:complexType>
    		
            <xs:attribute name="trialEnergy" type="fortrandouble" use="required">
    			<xs:annotation>
    				<xs:documentation>energy level of the radial wave function (initial condition for numerical radial Schrodinger equation)</xs:documentation>
    			</xs:annotation></xs:attribute>
            
            <xs:attribute name="matchingOrder" type="xs:integer" use="required"/>
            
            <xs:attribute name="searchE" type="xs:boolean" use="required">
    			<xs:annotation>
    				<xs:documentation>if true E0 is optimized to match boundary condtions</xs:documentation>
    			</xs:annotation></xs:attribute>
        </xs:complexType>
    </xs:element>
    
    <xs:element name="sp">
    	
    
        <xs:annotation>
    		<xs:documentation>Aspecies is a Atom type definition containing all information to construcht a lapw basis</xs:documentation>
    	</xs:annotation>
        
        <xs:complexType>
    	
            <xs:sequence>
    		
                <xs:element name="muffinTin" minOccurs="1" maxOccurs="1">
                
                    <xs:annotation>
                	<xs:documentation>size and resolution of muffin tin</xs:documentation>
                </xs:annotation>
                     
                    <xs:complexType>
    				
                        <xs:attribute name="rmin" type="fortrandouble" use="required"></xs:attribute>
                        
                        <xs:attribute name="rinf" type="fortrandouble" use="required"></xs:attribute>
                        
                        <xs:attribute name="radius" type="fortrandouble" use="required"></xs:attribute>
                        
                        <xs:attribute name="radialmeshPoints" type="xs:integer" use="required"></xs:attribute>
                    </xs:complexType>
                </xs:element>
                
                <xs:element name="atomicState" minOccurs="1" maxOccurs="unbounded">
    			
                    <xs:complexType>
    				
                        <xs:attribute name="n" type="xs:integer" use="required"></xs:attribute>
                        
                        <xs:attribute name="l" type="xs:integer" use="required"></xs:attribute>
                        
                        <xs:attribute name="kappa" type="xs:integer" use="required"></xs:attribute>
                        
                        <xs:attribute name="occ" type="fortrandouble" use="required"></xs:attribute>
                        
                        <xs:attribute name="core" type="xs:boolean" use="required"></xs:attribute>
                    </xs:complexType>
                </xs:element>
                

                <xs:element name="basis" minOccurs="1" maxOccurs="1">
                
                    <xs:annotation>
                	<xs:documentation>defines apw basis</xs:documentation>
                </xs:annotation>
                    
                    <xs:complexType>
    				
                        <xs:sequence>
    					
                            <xs:element ref="wf" maxOccurs="unbounded" minOccurs="1" />
                            
                            <xs:element name="exception" minOccurs="0" maxOccurs="unbounded">						
                                <xs:complexType>
                                    <xs:sequence>
                                        <xs:element ref="wf" maxOccurs="unbounded" minOccurs="1"/>
                                    </xs:sequence>
                            
                                    <xs:attribute name="l" type="xs:integer"></xs:attribute>
                                </xs:complexType>
                            </xs:element>
                        </xs:sequence>
                        
                        <xs:attribute name="order" type="xs:integer" use="required"></xs:attribute>
                    </xs:complexType>
                </xs:element>
                
                <xs:element name="lorb" maxOccurs="unbounded" minOccurs="0">
                
                    <xs:annotation>
                	<xs:documentation>local orbital (APW+lo or LAPW+lo)</xs:documentation>
                </xs:annotation>
                    
                    <xs:complexType>
    				
                        <xs:sequence>
    					
                            <xs:element ref="wf" minOccurs="1" maxOccurs="unbounded"></xs:element>
                        </xs:sequence>
                        
                        <xs:attribute name="l" type="xs:integer" use="required"></xs:attribute>
                    </xs:complexType>
                </xs:element>
            </xs:sequence>
            
            <xs:attribute name="chemicalSymbol" type="xs:ID" use="required">
    		<xs:annotation>
    			<xs:documentation>Chemical Symbol serves a ID (must be uniqe) in case the speciesdef is inside a speciesdb </xs:documentation>
    		</xs:annotation></xs:attribute>
            
            <xs:attribute name="z" type="fortrandouble" use="required">
    		<xs:annotation>
    			<xs:documentation>atomic number</xs:documentation>
    		</xs:annotation></xs:attribute>
            
            <xs:attribute name="mass" type="fortrandouble" use="required">
    		<xs:annotation>
    			<xs:documentation>mass in ?</xs:documentation>
    		</xs:annotation></xs:attribute>
            
            <xs:attribute name="name" type="xs:string" use="optional">
    		<xs:annotation>
    			<xs:documentation>optional element name</xs:documentation>
    		</xs:annotation></xs:attribute>
        </xs:complexType>
    </xs:element>
    <xs:element name="spdb">
           <xs:annotation>
        	<xs:documentation>can contain species definitions</xs:documentation>
        </xs:annotation>
        <xs:complexType>
            <xs:sequence>
                <xs:element ref="sp" maxOccurs="unbounded"></xs:element>
            </xs:sequence>
        </xs:complexType>
    </xs:element>
</xs:schema>
