parse total and scf energy and add test files

parser/parser-exciting/parser_exciting.py

 import setup_paths
-from nomadcore.simple_parser import mainFunction, SimpleMatcher as SM
+import numpy as np
+from nomadcore.simple_parser import SimpleMatcher as SM, mainFunction
 from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
+from nomadcore.caching_backend import CachingLevel
 import os, sys, json
 
+class ExcitingParserContext(object):
+
+  def startedParsing(self, path, parser):
+    self.parser=parser
+
+  def onClose_exciting_section_lattice_vectors(self, backend, gIndex, section):
+    latticeX = section["exciting_geometry_lattice_vector_x"]
+    latticeY = section["exciting_geometry_lattice_vector_y"]
+    latticeZ = section["exciting_geometry_lattice_vector_z"]
+#    print "section", section.simpleValues
+#   print "latticeX",latticeX
+#   print "latticeY",latticeY
+#    print "latticeZ",latticeZ 
+    cell = [[latticeX[0],latticeY[0],latticeZ[0]],
+            [latticeX[1],latticeY[1],latticeZ[1]],
+            [latticeX[2],latticeY[2],latticeZ[2]]]
+    backend.addValue("simulation_cell", cell)
+
 # description of the input
-mainFileDescription = SM(
-    name = 'root',
-    weak = True,
-    startReStr = "",
-    subMatchers = [
-        SM(name = 'newRun',
-           startReStr = r"\s*# SampleParser #\s*",
-           repeats = True,
-           required = True,
-           forwardMatch = True,
-           sections   = ['section_run'],
-           subMatchers = [
-               SM(name = 'header',
-                  startReStr = r"\s*# SampleParser #\s*")
-           ])
-])
-
-# loading metadata from nomad-meta-info/meta_info/nomad_meta_info/exciting.nomadmetainfo.json
-metaInfoPath = os.path.normpath(os.path.join(os.path.dirname(os.path.abspath(__file__)),"../../../../nomad-meta-info/meta_info/nomad_meta_info/exciting.nomadmetainfo.json"))
-metaInfoEnv, warnings = loadJsonFile(filePath = metaInfoPath, dependencyLoader = None, extraArgsHandling = InfoKindEl.ADD_EXTRA_ARGS, uri = None)
 
-parserInfo = {
-  "name": "parser_exciting",
-  "version": "1.0"
-}
 
-class ExcitingParserContext(object):
-    """main place to keep the parser status, open ancillary files,..."""
-    def __init__(self):
-        self.scfIterNr = 0
 
-    # just examples, you probably want to remove the following two triggers
 
-    def onClose_section_single_configuration_calculation(self, backend, gIndex, section):
-        """trigger called when section_single_configuration_calculation is closed"""
-        #backend.addValue("", self.scfIterNr)
-        logging.getLogger("nomadcore.parsing").info("closing section_single_configuration_calculation gIndex %d %s", gIndex, section.simpleValues)
-        self.scfIterNr = 0
+mainFileDescription = \
+    SM(name = "root matcher",
+       startReStr = "",
+       weak = True,
+       subMatchers = [
+         SM(name = "header",
+         startReStr = r"\s*\|\s*EXCITING\s*(?P<program_version>[-a-zA-Z0-9]+)\s*started\s*=",
+         sections = ["section_run"],
+         subMatchers = [
+	   SM(name = 'input',
+              startReStr = r"\|\sStarting initialization",
+              endReStr = r"\|\sEnding initialization",
+              sections = ['section_system_description'],
+              subMatchers = [
+                SM(startReStr = r"\sLattice vectors \(cartesian\) :",
+                sections = ["exciting_section_lattice_vectors"],
+                subMatchers = [
 
-    def onClose_section_scf_iteration(self, backend, gIndex, section):
-        """trigger called when section_scf_iteration is closed"""
-        logging.getLogger("nomadcore.parsing").info("closing section_scf_iteration bla gIndex %d %s", gIndex, section.simpleValues)
-        self.scfIterNr += 1
+    SM(startReStr = r"\s*(?P<exciting_geometry_lattice_vector_x__bohr>[-+0-9.]+)\s+(?P<exciting_geometry_lattice_vector_y__bohr>[-+0-9.]+)\s+(?P<exciting_geometry_lattice_vector_z__bohr>[-+0-9.]+)", repeats = True)
+                ])
+              ]),
+            SM(name = "single configuration iteration",
+              startReStr = r"\|\s*Self-consistent loop started\s*\+",
+              sections = ["section_single_configuration_calculation"],
+              repeats = True,
+              subMatchers = [
+                SM(name = "scfi totE",
+                 startReStr =r"\|\s*SCF iteration number\s*:",
+                  sections = ["section_scf_iteration"],
+                  repeats = True,
+                  subMatchers = [
+                   SM(r"\s*Total energy\s*:\s*(?P<energy_total_scf_iteration__hartree>[-0-9.]+)")
+                  ]),
+                SM(name="final_energy",
+                  startReStr = r"\| Convergence targets achieved. Performing final SCF iteration\s*\+",
+                  endReStr = r"\| Self-consistent loop stopped\s*\+",
+                   subMatchers = [
+                     SM(r"\s*Total energy\s*:\s*(?P<energy_total__hartree>[-0-9.]+)")
+                   ])
+               ]
+            )
+          ])
+    ])
+
+
+
+
+parserInfo = {
+  "name": "exciting_parser",
+  "version": "1.0"
+}
+
+metaInfoPath = os.path.normpath(os.path.join(os.path.dirname(os.path.abspath(__file__)),"../../../../nomad-meta-info/meta_info/nomad_meta_info/exciting.nomadmetainfo.json"))
+metaInfoEnv, warnings = loadJsonFile(filePath = metaInfoPath, dependencyLoader = None, extraArgsHandling = InfoKindEl.ADD_EXTRA_ARGS, uri = None)
 
-# which values to cache or forward (mapping meta name -> CachingLevel)
-cachingLevelForMetaName = {}
+cachingLevelForMetaName = {
+                            "exciting_geometry_lattice_vector_x":CachingLevel.Cache,
+                            "exciting_geometry_lattice_vector_y":CachingLevel.Cache,
+                            "exciting_geometry_lattice_vector_z":CachingLevel.Cache,
+                            "exciting_section_lattice_vectors": CachingLevel.Ignore
+                          }
 
 if __name__ == "__main__":
-    mainFunction(mainFileDescription, metaInfoEnv, parserInfo,
-                 cachingLevelForMetaName = cachingLevelForMetaName,
-                 superContext = ExcitingParserContext())
+#    for name in metaInfoEnv.infoKinds:
+#        print 'nameo', name
+    mainFunction(mainFileDescription, metaInfoEnv, parserInfo, cachingLevelForMetaName = cachingLevelForMetaName, superContext=ExcitingParserContext())

test/examples/Ag/Ag.xml

+<?xml version="1.0" encoding="UTF-8"?>
+<spdb xsi:noNamespaceSchemaLocation="../../xml/species.xsd" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
+  <sp chemicalSymbol="Ag" name="silver" z="-47.0000" mass="196631.6997">
+    <muffinTin rmin="0.100000E-04" radius="2.0000" rinf="23.9999" radialmeshPoints="400"/>
+    <atomicState n="1" l="0" kappa="1" occ="2.00000" core="true"/>
+    <atomicState n="2" l="0" kappa="1" occ="2.00000" core="true"/>
+    <atomicState n="2" l="1" kappa="1" occ="2.00000" core="true"/>
+    <atomicState n="2" l="1" kappa="2" occ="4.00000" core="true"/>
+    <atomicState n="3" l="0" kappa="1" occ="2.00000" core="true"/>
+    <atomicState n="3" l="1" kappa="1" occ="2.00000" core="true"/>
+    <atomicState n="3" l="1" kappa="2" occ="4.00000" core="true"/>
+    <atomicState n="3" l="2" kappa="2" occ="4.00000" core="true"/>
+    <atomicState n="3" l="2" kappa="3" occ="6.00000" core="true"/>
+    <atomicState n="4" l="0" kappa="1" occ="2.00000" core="false"/>
+    <atomicState n="4" l="1" kappa="1" occ="2.00000" core="false"/>
+    <atomicState n="4" l="1" kappa="2" occ="4.00000" core="false"/>
+    <atomicState n="4" l="2" kappa="2" occ="4.00000" core="false"/>
+    <atomicState n="4" l="2" kappa="3" occ="6.00000" core="false"/>
+    <atomicState n="5" l="0" kappa="1" occ="1.00000" core="false"/>
+    <basis>
+      <default type="lapw" trialEnergy="0.1500" searchE="false"/>
+      <custom l="0" type="apw+lo" trialEnergy="0.1500" searchE="true"/>
+      <custom l="1" type="apw+lo" trialEnergy="0.1500" searchE="true"/>
+      <custom l="2" type="apw+lo" trialEnergy="0.1500" searchE="true"/>
+      <lo l="0">
+        <wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/>
+        <wf matchingOrder="1" trialEnergy="0.1500" searchE="true"/>
+        <wf matchingOrder="0" trialEnergy="-3.4920" searchE="true"/>
+      </lo>
+      <lo l="1">
+        <wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/>
+        <wf matchingOrder="1" trialEnergy="0.1500" searchE="true"/>
+        <wf matchingOrder="0" trialEnergy="-2.2857" searchE="true"/>
+      </lo>
+    </basis>
+    <!-- Exciting code version: Lithium -->
+    <!-- Generation Scheme: simple -->
+  </sp>
+</spdb>

test/examples/Ag/Ag_scf.xml

+<?xml version="1.0" encoding="UTF-8"?>
+<spdb xsi:noNamespaceSchemaLocation="../../xml/species.xsd" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
+  <sp chemicalSymbol="Ag" name="silver" z="-47.0000" mass="196631.6997">
+    <muffinTin rmin="0.100000E-04" radius="2.0000" rinf="23.9999" radialmeshPoints="400"/>
+    <atomicState n="1" l="0" kappa="1" occ="2.00000" core="true"/>
+    <atomicState n="2" l="0" kappa="1" occ="2.00000" core="true"/>
+    <atomicState n="2" l="1" kappa="1" occ="2.00000" core="true"/>
+    <atomicState n="2" l="1" kappa="2" occ="4.00000" core="true"/>
+    <atomicState n="3" l="0" kappa="1" occ="2.00000" core="true"/>
+    <atomicState n="3" l="1" kappa="1" occ="2.00000" core="true"/>
+    <atomicState n="3" l="1" kappa="2" occ="4.00000" core="true"/>
+    <atomicState n="3" l="2" kappa="2" occ="4.00000" core="true"/>
+    <atomicState n="3" l="2" kappa="3" occ="6.00000" core="true"/>
+    <atomicState n="4" l="0" kappa="1" occ="2.00000" core="false"/>
+    <atomicState n="4" l="1" kappa="1" occ="2.00000" core="false"/>
+    <atomicState n="4" l="1" kappa="2" occ="4.00000" core="false"/>
+    <atomicState n="4" l="2" kappa="2" occ="4.00000" core="false"/>
+    <atomicState n="4" l="2" kappa="3" occ="6.00000" core="false"/>
+    <atomicState n="5" l="0" kappa="1" occ="1.00000" core="false"/>
+    <basis>
+      <default>
+        <wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
+      </default>
+      <custom l="0">
+        <wf matchingOrder="0" trialEnergy="0.7050" searchE="true"/>
+      </custom>
+      <custom l="1">
+        <wf matchingOrder="0" trialEnergy="1.4125" searchE="true"/>
+      </custom>
+      <custom l="2">
+        <wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/>
+      </custom>
+      <lo l="0">
+        <wf matchingOrder="0" trialEnergy="0.7050" searchE="true"/>
+        <wf matchingOrder="1" trialEnergy="0.7050" searchE="true"/>
+      </lo>
+      <lo l="1">
+        <wf matchingOrder="0" trialEnergy="1.4125" searchE="true"/>
+        <wf matchingOrder="1" trialEnergy="1.4125" searchE="true"/>
+      </lo>
+      <lo l="2">
+        <wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/>
+        <wf matchingOrder="1" trialEnergy="0.1500" searchE="true"/>
+      </lo>
+      <lo l="0">
+        <wf matchingOrder="0" trialEnergy="0.7050" searchE="true"/>
+        <wf matchingOrder="1" trialEnergy="0.7050" searchE="true"/>
+        <wf matchingOrder="0" trialEnergy="-3.0320" searchE="true"/>
+      </lo>
+      <lo l="1">
+        <wf matchingOrder="0" trialEnergy="1.4125" searchE="true"/>
+        <wf matchingOrder="1" trialEnergy="1.4125" searchE="true"/>
+        <wf matchingOrder="0" trialEnergy="-1.6845" searchE="true"/>
+      </lo>
+    </basis>
+    <!-- This file was automatically generated-->
+    <!-- Default linearization energies have been replaced by that -->
+    <!-- found using findlinentype='Wigner_Seitz' method -->
+  </sp>
+</spdb>

test/examples/Ag/BONDLENGTH.OUT

+
+Distance between is =    1 (Ag), ia =    1 and
+ is =    1 (Ag), ia =    1 :    0.000000000    

test/examples/Ag/EFERMI.OUT

+  0.3138402007    

test/examples/Ag/EIGVAL.OUT

+     3 : nkpt
+    15 : nstsv
+
+     1   0.000000000       0.000000000       0.000000000     : k-point, vkl
+ (state, eigenvalue and occupancy below)
+     1  -3.033910903       2.000000000    
+     2  -1.688676855       2.000000000    
+     3  -1.688676672       2.000000000    
+     4  -1.688676672       2.000000000    
+     5  0.4133732778E-01   2.000000000    
+     6  0.1668181756       2.000000000    
+     7  0.1668181756       2.000000000    
+     8  0.1668182657       2.000000000    
+     9  0.2068098488       2.000000000    
+    10  0.2068098488       2.000000000    
+    11  0.9141656727       0.000000000    
+    12   1.046125283       0.000000000    
+    13   1.046125283       0.000000000    
+    14   1.046125617       0.000000000    
+    15   1.228680960       0.000000000    
+
+
+     2  0.5000000000       0.000000000       0.000000000     : k-point, vkl
+ (state, eigenvalue and occupancy below)
+     1  -3.033263682       2.000000000    
+     2  -1.695002073       2.000000000    
+     3  -1.689665902       2.000000000    
+     4  -1.689665726       2.000000000    
+     5  0.1025259294       2.000000000    
+     6  0.1658609869       2.000000000    
+     7  0.1658615656       2.000000000    
+     8  0.2350947630       2.000000000    
+     9  0.2350952844       2.000000000    
+    10  0.3133632645       1.500000001    
+    11  0.4677188960       0.000000000    
+    12  0.8873202647       0.000000000    
+    13  0.9817097536       0.000000000    
+    14  0.9817102968       0.000000000    
+    15   1.181311263       0.000000000    
+
+
+     3  0.5000000000      0.5000000000       0.000000000     : k-point, vkl
+ (state, eigenvalue and occupancy below)
+     1  -3.033103597       2.000000000    
+     2  -1.695165353       2.000000000    
+     3  -1.691453525       2.000000000    
+     4  -1.691453322       2.000000000    
+     5  0.1004292777       2.000000000    
+     6  0.1071938228       2.000000000    
+     7  0.2339712825       2.000000000    
+     8  0.2415072217       2.000000000    
+     9  0.2415072680       2.000000000    
+    10  0.3862971434       0.000000000    
+    11  0.5806413181       0.000000000    
+    12  0.7187834289       0.000000000    
+    13  0.7187836505       0.000000000    
+    14  0.9670877386       0.000000000    
+    15  0.9714104883       0.000000000    
+

test/examples/Ag/EQATOMS.OUT

+
+Species :    1 (Ag)
+ atom    1 is equivalent to atom(s)
+   1

test/examples/Ag/EVALCORE.OUT

+
+Species :    1 (Ag), atom :    1
+ n =  1, l =  0, k =  1 :   -929.3758515    
+ n =  2, l =  0, k =  1 :   -136.4290240    
+ n =  2, l =  1, k =  1 :   -126.7708318    
+ n =  2, l =  1, k =  2 :   -120.3328300    
+ n =  3, l =  0, k =  1 :   -24.63292269    
+ n =  3, l =  1, k =  1 :   -20.79093404    
+ n =  3, l =  1, k =  2 :   -19.65461152    
+ n =  3, l =  2, k =  2 :   -12.84731149    
+ n =  3, l =  2, k =  3 :   -12.61836258    

test/examples/Ag/KPOINTS.OUT

+     3 : nkpt; k-point, vkl, wkpt, nmat below
+     1   0.000000000       0.000000000       0.000000000      0.1250000000          78
+     2  0.5000000000       0.000000000       0.000000000      0.5000000000          89
+     3  0.5000000000      0.5000000000       0.000000000      0.3750000000         105

test/examples/Ag/LATTICE.OUT

+
++----------------------------+
+| Real-space lattice vectors |
++----------------------------+
+
+vector a1 :    3.860050000       3.860050000       0.000000000    
+vector a2 :    3.860050000       0.000000000       3.860050000    
+vector a3 :    0.000000000       3.860050000       3.860050000    
+
+Stored column-wise as a matrix :
+   3.860050000       3.860050000       0.000000000    
+   3.860050000       0.000000000       3.860050000    
+   0.000000000       3.860050000       3.860050000    
+
+Inverse of matrix :
+  0.1295320009      0.1295320009     -0.1295320009    
+  0.1295320009     -0.1295320009      0.1295320009    
+ -0.1295320009      0.1295320009      0.1295320009    
+
+Unit cell volume :    115.0293819    
+
+
++----------------------------------+
+| Reciprocal-space lattice vectors |
++----------------------------------+
+
+vector b1 :   0.8138735647      0.8138735647     -0.8138735647    
+vector b2 :   0.8138735647     -0.8138735647      0.8138735647    
+vector b3 :  -0.8138735647      0.8138735647      0.8138735647    
+
+Stored column-wise as a matrix :
+  0.8138735647      0.8138735647     -0.8138735647    
+  0.8138735647     -0.8138735647      0.8138735647    
+ -0.8138735647      0.8138735647      0.8138735647    
+
+Inverse of matrix :
+  0.6143460381      0.6143460381      -0.000000000    
+  0.6143460381      -0.000000000      0.6143460381    
+  -0.000000000      0.6143460381      0.6143460381    
+
+Brillouin zone volume :    2.156407426    

test/examples/Ag/LINENGY.OUT

+
+Species :    1 (Ag), atom :    1
+ APW functions :
+  l =  0, order =  1 :   0.7050000000    
+  l =  1, order =  1 :    1.412500000    
+  l =  2, order =  1 :   0.1500000000    
+  l =  3, order =  1 :   0.1500000000    
+  l =  3, order =  2 :   0.1500000000    
+  l =  4, order =  1 :   0.1500000000    
+  l =  4, order =  2 :   0.1500000000    
+  l =  5, order =  1 :   0.1500000000    
+  l =  5, order =  2 :   0.1500000000    
+  l =  6, order =  1 :   0.1500000000    
+  l =  6, order =  2 :   0.1500000000    
+  l =  7, order =  1 :   0.1500000000    
+  l =  7, order =  2 :   0.1500000000    
+  l =  8, order =  1 :   0.1500000000    
+  l =  8, order =  2 :   0.1500000000    
+ local-orbital functions :
+  l.o. =  1, l =  0, order =  1 :   0.7050000000    
+  l.o. =  1, l =  0, order =  2 :   0.7050000000    
+  l.o. =  2, l =  1, order =  1 :    1.412500000    
+  l.o. =  2, l =  1, order =  2 :    1.412500000    
+  l.o. =  3, l =  2, order =  1 :   0.1500000000    
+  l.o. =  3, l =  2, order =  2 :   0.1500000000    
+  l.o. =  4, l =  0, order =  1 :   0.7050000000    
+  l.o. =  4, l =  0, order =  2 :   0.7050000000    
+  l.o. =  4, l =  0, order =  3 :   -3.032000000    
+  l.o. =  5, l =  1, order =  1 :    1.412500000    
+  l.o. =  5, l =  1, order =  2 :    1.412500000    
+  l.o. =  5, l =  1, order =  3 :   -1.684450000    

test/examples/Ag/RMSDVEFF.OUT

+  0.9257914574E-01
+  0.6966438463E-01
+  0.5480255867E-02
+  0.2401027659E-02
+  0.3846448053E-04
+  0.1484553775E-04
+  0.9011989557E-06
+  0.2951798968E-06
+  0.6527934099E-08
+  0.3702401446E-09
+

test/examples/Ag/SYMCRYS.OUT

+
+(translation vectors and rotation matrices are in lattice coordinates)
+
+  48 : nsymcrys
+
+Crystal symmetry :    1
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :    2
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+  -1  -1  -1
+   0   0   1
+   1   0   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :    3
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+  -1  -1  -1
+   0   1   0
+   0   0   1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :    4
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+  -1  -1  -1
+   0   1   0
+   1   0   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :    5
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+  -1  -1  -1
+   1   0   0
+   0   0   1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :    6
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+  -1  -1  -1
+   1   0   0
+   0   1   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :    7
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+  -1   0   0
+   0  -1   0
+   0   0  -1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :    8
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+  -1   0   0
+   0  -1   0
+   1   1   1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :    9
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+  -1   0   0
+   0   0  -1
+   0  -1   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   10
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+  -1   0   0
+   0   0  -1
+   1   1   1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   11
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+  -1   0   0
+   1   1   1
+   0  -1   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   12
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+  -1   0   0
+   1   1   1
+   0   0  -1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   13
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0  -1   0
+  -1   0   0
+   0   0  -1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   14
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0  -1   0
+  -1   0   0
+   1   1   1
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   15
+ spatial translation :
+   0.000000000       0.000000000       0.000000000    
+ spatial rotation :
+   0  -1   0
+   0   0  -1
+  -1   0   0
+ global spin rotation :
+   1   0   0
+   0   1   0
+   0   0   1
+
+Crystal symmetry :   16
+ spatial translation :
+   0.000000000       0.000000000       0.000000000