Index: tests/regression/Simple_configuration/8/post/test.conf
===================================================================
--- tests/regression/Simple_configuration/8/post/test.conf	(revision 9b7db1407040d125d217e62995a5301e5038bfd3)
+++ 	(revision )
@@ -1,217 +1,0 @@
-# ParallelCarParinello - main configuration file - created with molecuilder
-
-mainname	pcp	# programm name (for runtime files)
-defaultpath	not specified	# where to put files during runtime
-pseudopotpath	not specified	# where to find pseudopotentials
-
-ProcPEGamma	8	# for parallel computing: share constants
-ProcPEPsi	1	# for parallel computing: share wave functions
-DoOutVis	0	# Output data for OpenDX
-DoOutMes	1	# Output data for measurements
-DoOutOrbitals	0	# Output all Orbitals
-DoOutCurr	0	# Ouput current density for OpenDx
-DoOutNICS	0	# Output Nucleus independent current shieldings
-DoPerturbation	0	# Do perturbation calculate and determine susceptibility and shielding
-DoFullCurrent	0	# Do full perturbation
-DoConstrainedMD	0	# Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD
-Thermostat	Berendsen	2.5	# Which Thermostat and its parameters to use in MD case.
-CommonWannier	0	# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
-SawtoothStart	0.01	# Absolute value for smooth transition at cell border 
-VectorPlane	0	# Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
-VectorCut	0	# Cut plane axis value
-AddGramSch	1	# Additional GramSchmidtOrtogonalization to be safe
-Seed		1	# initial value for random seed for Psi coefficients
-
-MaxOuterStep	0	# number of MolecularDynamics/Structure optimization steps
-Deltat	0.01	# time per MD step
-OutVisStep	10	# Output visual data every ...th step
-OutSrcStep	5	# Output "restart" data every ..th step
-TargetTemp	0.000950045	# Target temperature
-MaxPsiStep	3	# number of Minimisation steps per state (0 - default)
-EpsWannier	1e-07	# tolerance value for spread minimisation of orbitals
-
-# Values specifying when to stop
-MaxMinStep	100	# Maximum number of steps
-RelEpsTotalE	1e-07	# relative change in total energy
-RelEpsKineticE	1e-05	# relative change in kinetic energy
-MaxMinStopStep	0	# check every ..th steps
-MaxMinGapStopStep	1	# check every ..th steps
-
-# Values specifying when to stop for INIT, otherwise same as above
-MaxInitMinStep	100	# Maximum number of steps
-InitRelEpsTotalE	1e-05	# relative change in total energy
-InitRelEpsKineticE	0.0001	# relative change in kinetic energy
-InitMaxMinStopStep	0	# check every ..th steps
-InitMaxMinGapStopStep	1	# check every ..th steps
-
-BoxLength			# (Length of a unit cell)
-20	
-0	20	
-0	0	20	
-
-ECut		128	# energy cutoff for discretization in Hartrees
-MaxLevel	5	# number of different levels in the code, >=2
-Level0Factor	2	# factor by which node number increases from S to 0 level
-RiemannTensor	0	# (Use metric)
-PsiType		0	# 0 - doubly occupied, 1 - SpinUp,SpinDown
-MaxPsiDouble	0	# here: specifying both maximum number of SpinUp- and -Down-states
-PsiMaxNoUp	0	# here: specifying maximum number of SpinUp-states
-PsiMaxNoDown	0	# here: specifying maximum number of SpinDown-states
-AddPsis		0	# Additional unoccupied Psis for bandgap determination
-
-RCut		20	# R-cut for the ewald summation
-StructOpt	0	# Do structure optimization beforehand
-IsAngstroem	1	# 0 - Bohr, 1 - Angstroem
-RelativeCoord	0	# whether ion coordinates are relative (1) or absolute (0)
-MaxTypes	3	# maximum number of different ion types
-
-# Ion type data (PP = PseudoPotential, Z = atomic number)
-#Ion_TypeNr.	Amount	Z	RGauss	L_Max(PP)L_Loc(PP)IonMass	# chemical name, symbol
-Ion_Type1	98	1	1.0	3	3	1.00800000000	Hydrogen	H
-Ion_Type2	3	6	1.0	3	3	12.01100000000	Carbon	C
-Ion_Type3	43	8	1.0	3	3	15.99900000000	Oxygen	O
-#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
-Ion_Type2_1	9.782085945	3.275186040	3.535886037	0 # molecule nr 0
-Ion_Type2_2	8.532785963	4.158586027	3.535886037	0 # molecule nr 1
-Ion_Type2_3	7.283585982	3.275186040	3.535886037	0 # molecule nr 2
-Ion_Type1_1	9.782085945	2.645886050	2.645886050	0 # molecule nr 3
-Ion_Type1_2	9.782085945	2.645886050	4.425886024	0 # molecule nr 4
-Ion_Type1_3	10.672039608	3.904536878	3.535886037	0 # molecule nr 5
-Ion_Type1_4	8.532785963	4.787886018	2.645886050	0 # molecule nr 6
-Ion_Type1_5	8.532785963	4.787886018	4.425886024	0 # molecule nr 7
-Ion_Type1_6	6.393632318	3.904536877	3.535886037	0 # molecule nr 8
-Ion_Type1_7	7.283585982	2.645886050	2.645886050	0 # molecule nr 9
-Ion_Type1_8	7.283585982	2.645886050	4.425886024	0 # molecule nr 10
-Ion_Type1_9	0.758602000	2.857142857	3.865710857	0 # molecule nr 11
-Ion_Type1_10	0.758602000	2.857142857	2.857142857	0 # molecule nr 12
-Ion_Type1_11	0.758602000	2.857142857	5.714285714	0 # molecule nr 13
-Ion_Type1_12	0.758602000	5.714285714	3.865710857	0 # molecule nr 14
-Ion_Type1_13	0.758602000	5.714285714	2.857142857	0 # molecule nr 15
-Ion_Type3_1	2.857142857	0.000000000	0.504284000	0 # molecule nr 16
-Ion_Type1_14	3.615744857	0.000000000	1.008568000	0 # molecule nr 17
-Ion_Type1_15	3.615744857	0.000000000	0.000000000	0 # molecule nr 18
-Ion_Type3_2	2.857142857	0.000000000	3.361426857	0 # molecule nr 19
-Ion_Type1_16	3.615744857	0.000000000	3.865710857	0 # molecule nr 20
-Ion_Type1_17	3.615744857	0.000000000	2.857142857	0 # molecule nr 21
-Ion_Type3_3	2.857142857	0.000000000	6.218569714	0 # molecule nr 22
-Ion_Type1_18	3.615744857	0.000000000	6.722853714	0 # molecule nr 23
-Ion_Type1_19	3.615744857	0.000000000	5.714285714	0 # molecule nr 24
-Ion_Type3_4	2.857142857	2.857142857	0.504284000	0 # molecule nr 25
-Ion_Type1_20	3.615744857	2.857142857	1.008568000	0 # molecule nr 26
-Ion_Type1_21	3.615744857	2.857142857	0.000000000	0 # molecule nr 27
-Ion_Type3_5	2.857142857	2.857142857	3.361426857	0 # molecule nr 28
-Ion_Type1_22	3.615744857	2.857142857	3.865710857	0 # molecule nr 29
-Ion_Type1_23	3.615744857	2.857142857	2.857142857	0 # molecule nr 30
-Ion_Type3_6	2.857142857	2.857142857	6.218569714	0 # molecule nr 31
-Ion_Type1_24	3.615744857	2.857142857	6.722853714	0 # molecule nr 32
-Ion_Type1_25	3.615744857	2.857142857	5.714285714	0 # molecule nr 33
-Ion_Type1_26	3.615744857	2.857142857	8.571428571	0 # molecule nr 34
-Ion_Type3_7	2.857142857	5.714285714	0.504284000	0 # molecule nr 35
-Ion_Type1_27	3.615744857	5.714285714	1.008568000	0 # molecule nr 36
-Ion_Type1_28	3.615744857	5.714285714	0.000000000	0 # molecule nr 37
-Ion_Type3_8	2.857142857	5.714285714	3.361426857	0 # molecule nr 38
-Ion_Type1_29	3.615744857	5.714285714	3.865710857	0 # molecule nr 39
-Ion_Type1_30	3.615744857	5.714285714	2.857142857	0 # molecule nr 40
-Ion_Type3_9	2.857142857	5.714285714	6.218569714	0 # molecule nr 41
-Ion_Type1_31	3.615744857	5.714285714	6.722853714	0 # molecule nr 42
-Ion_Type1_32	3.615744857	5.714285714	5.714285714	0 # molecule nr 43
-Ion_Type1_33	3.615744857	5.714285714	8.571428571	0 # molecule nr 44
-Ion_Type1_34	3.615744857	8.571428571	1.008568000	0 # molecule nr 45
-Ion_Type3_10	2.857142857	8.571428571	3.361426857	0 # molecule nr 46
-Ion_Type1_35	3.615744857	8.571428571	3.865710857	0 # molecule nr 47
-Ion_Type1_36	3.615744857	8.571428571	2.857142857	0 # molecule nr 48
-Ion_Type1_37	3.615744857	8.571428571	5.714285714	0 # molecule nr 49
-Ion_Type3_11	5.714285714	0.000000000	0.504284000	0 # molecule nr 50
-Ion_Type1_38	6.472887714	0.000000000	1.008568000	0 # molecule nr 51
-Ion_Type1_39	6.472887714	0.000000000	0.000000000	0 # molecule nr 52
-Ion_Type3_12	5.714285714	0.000000000	3.361426857	0 # molecule nr 53
-Ion_Type1_40	6.472887714	0.000000000	3.865710857	0 # molecule nr 54
-Ion_Type1_41	6.472887714	0.000000000	2.857142857	0 # molecule nr 55
-Ion_Type3_13	5.714285714	0.000000000	6.218569714	0 # molecule nr 56
-Ion_Type1_42	6.472887714	0.000000000	6.722853714	0 # molecule nr 57
-Ion_Type1_43	6.472887714	0.000000000	5.714285714	0 # molecule nr 58
-Ion_Type3_14	5.714285714	0.000000000	9.075712571	0 # molecule nr 59
-Ion_Type1_44	6.472887714	0.000000000	9.579996571	0 # molecule nr 60
-Ion_Type1_45	6.472887714	0.000000000	8.571428571	0 # molecule nr 61
-Ion_Type3_15	5.714285714	2.857142857	0.504284000	0 # molecule nr 62
-Ion_Type1_46	6.472887714	2.857142857	0.000000000	0 # molecule nr 63
-Ion_Type3_16	5.714285714	2.857142857	6.218569714	0 # molecule nr 64
-Ion_Type1_47	6.472887714	2.857142857	6.722853714	0 # molecule nr 65
-Ion_Type3_17	5.714285714	2.857142857	9.075712571	0 # molecule nr 66
-Ion_Type1_48	6.472887714	2.857142857	9.579996571	0 # molecule nr 67
-Ion_Type1_49	6.472887714	2.857142857	8.571428571	0 # molecule nr 68
-Ion_Type3_18	5.714285714	5.714285714	0.504284000	0 # molecule nr 69
-Ion_Type1_50	6.472887714	5.714285714	1.008568000	0 # molecule nr 70
-Ion_Type1_51	6.472887714	5.714285714	0.000000000	0 # molecule nr 71
-Ion_Type3_19	5.714285714	5.714285714	6.218569714	0 # molecule nr 72
-Ion_Type1_52	6.472887714	5.714285714	6.722853714	0 # molecule nr 73
-Ion_Type1_53	6.472887714	5.714285714	5.714285714	0 # molecule nr 74
-Ion_Type3_20	5.714285714	5.714285714	9.075712571	0 # molecule nr 75
-Ion_Type1_54	6.472887714	5.714285714	9.579996571	0 # molecule nr 76
-Ion_Type1_55	6.472887714	5.714285714	8.571428571	0 # molecule nr 77
-Ion_Type3_21	5.714285714	8.571428571	0.504284000	0 # molecule nr 78
-Ion_Type1_56	6.472887714	8.571428571	1.008568000	0 # molecule nr 79
-Ion_Type1_57	6.472887714	8.571428571	0.000000000	0 # molecule nr 80
-Ion_Type3_22	5.714285714	8.571428571	3.361426857	0 # molecule nr 81
-Ion_Type1_58	6.472887714	8.571428571	3.865710857	0 # molecule nr 82
-Ion_Type1_59	6.472887714	8.571428571	2.857142857	0 # molecule nr 83
-Ion_Type3_23	5.714285714	8.571428571	6.218569714	0 # molecule nr 84
-Ion_Type1_60	6.472887714	8.571428571	6.722853714	0 # molecule nr 85
-Ion_Type1_61	6.472887714	8.571428571	5.714285714	0 # molecule nr 86
-Ion_Type3_24	8.571428571	0.000000000	0.504284000	0 # molecule nr 87
-Ion_Type1_62	9.330030571	0.000000000	1.008568000	0 # molecule nr 88
-Ion_Type1_63	9.330030571	0.000000000	0.000000000	0 # molecule nr 89
-Ion_Type3_25	8.571428571	0.000000000	3.361426857	0 # molecule nr 90
-Ion_Type1_64	9.330030571	0.000000000	3.865710857	0 # molecule nr 91
-Ion_Type1_65	9.330030571	0.000000000	2.857142857	0 # molecule nr 92
-Ion_Type3_26	8.571428571	0.000000000	6.218569714	0 # molecule nr 93
-Ion_Type1_66	9.330030571	0.000000000	6.722853714	0 # molecule nr 94
-Ion_Type1_67	9.330030571	0.000000000	5.714285714	0 # molecule nr 95
-Ion_Type3_27	8.571428571	0.000000000	9.075712571	0 # molecule nr 96
-Ion_Type1_68	9.330030571	0.000000000	8.571428571	0 # molecule nr 97
-Ion_Type3_28	8.571428571	2.857142857	0.504284000	0 # molecule nr 98
-Ion_Type1_69	9.330030571	2.857142857	0.000000000	0 # molecule nr 99
-Ion_Type1_70	9.330030571	2.857142857	6.722853714	0 # molecule nr 100
-Ion_Type3_29	8.571428571	2.857142857	9.075712571	0 # molecule nr 101
-Ion_Type1_71	9.330030571	2.857142857	9.579996571	0 # molecule nr 102
-Ion_Type1_72	9.330030571	2.857142857	8.571428571	0 # molecule nr 103
-Ion_Type3_30	8.571428571	5.714285714	0.504284000	0 # molecule nr 104
-Ion_Type1_73	9.330030571	5.714285714	0.000000000	0 # molecule nr 105
-Ion_Type1_74	9.330030571	5.714285714	6.722853714	0 # molecule nr 106
-Ion_Type3_31	8.571428571	5.714285714	9.075712571	0 # molecule nr 107
-Ion_Type1_75	9.330030571	5.714285714	9.579996571	0 # molecule nr 108
-Ion_Type1_76	9.330030571	5.714285714	8.571428571	0 # molecule nr 109
-Ion_Type3_32	8.571428571	8.571428571	0.504284000	0 # molecule nr 110
-Ion_Type1_77	9.330030571	8.571428571	1.008568000	0 # molecule nr 111
-Ion_Type1_78	9.330030571	8.571428571	0.000000000	0 # molecule nr 112
-Ion_Type3_33	8.571428571	8.571428571	3.361426857	0 # molecule nr 113
-Ion_Type1_79	9.330030571	8.571428571	3.865710857	0 # molecule nr 114
-Ion_Type1_80	9.330030571	8.571428571	2.857142857	0 # molecule nr 115
-Ion_Type3_34	8.571428571	8.571428571	6.218569714	0 # molecule nr 116
-Ion_Type1_81	9.330030571	8.571428571	6.722853714	0 # molecule nr 117
-Ion_Type1_82	9.330030571	8.571428571	5.714285714	0 # molecule nr 118
-Ion_Type3_35	11.428571429	0.000000000	0.504284000	0 # molecule nr 119
-Ion_Type1_83	12.187173429	0.000000000	1.008568000	0 # molecule nr 120
-Ion_Type1_84	12.187173429	0.000000000	0.000000000	0 # molecule nr 121
-Ion_Type3_36	11.428571429	0.000000000	3.361426857	0 # molecule nr 122
-Ion_Type1_85	12.187173429	0.000000000	3.865710857	0 # molecule nr 123
-Ion_Type1_86	12.187173429	0.000000000	2.857142857	0 # molecule nr 124
-Ion_Type3_37	11.428571429	0.000000000	6.218569714	0 # molecule nr 125
-Ion_Type1_87	12.187173429	0.000000000	6.722853714	0 # molecule nr 126
-Ion_Type1_88	12.187173429	0.000000000	5.714285714	0 # molecule nr 127
-Ion_Type3_38	11.428571429	2.857142857	0.504284000	0 # molecule nr 128
-Ion_Type1_89	12.187173429	2.857142857	1.008568000	0 # molecule nr 129
-Ion_Type1_90	12.187173429	2.857142857	0.000000000	0 # molecule nr 130
-Ion_Type3_39	11.428571429	2.857142857	6.218569714	0 # molecule nr 131
-Ion_Type1_91	12.187173429	2.857142857	6.722853714	0 # molecule nr 132
-Ion_Type1_92	12.187173429	2.857142857	5.714285714	0 # molecule nr 133
-Ion_Type3_40	11.428571429	2.857142857	9.075712571	0 # molecule nr 134
-Ion_Type3_41	11.428571429	5.714285714	0.504284000	0 # molecule nr 135
-Ion_Type1_93	12.187173429	5.714285714	1.008568000	0 # molecule nr 136
-Ion_Type1_94	12.187173429	5.714285714	0.000000000	0 # molecule nr 137
-Ion_Type1_95	12.187173429	5.714285714	3.865710857	0 # molecule nr 138
-Ion_Type1_96	12.187173429	5.714285714	2.857142857	0 # molecule nr 139
-Ion_Type3_42	11.428571429	5.714285714	6.218569714	0 # molecule nr 140
-Ion_Type1_97	12.187173429	5.714285714	6.722853714	0 # molecule nr 141
-Ion_Type1_98	12.187173429	5.714285714	5.714285714	0 # molecule nr 142
-Ion_Type3_43	11.428571429	8.571428571	3.361426857	0 # molecule nr 143
Index: tests/regression/Simple_configuration/8/post/test.conf.xyz
===================================================================
--- tests/regression/Simple_configuration/8/post/test.conf.xyz	(revision 1b93210482401ac84634a9154269150b34017ddf)
+++ tests/regression/Simple_configuration/8/post/test.conf.xyz	(revision 1b93210482401ac84634a9154269150b34017ddf)
@@ -0,0 +1,146 @@
+144
+	Created by molecuilder on Mon May 31 18:50:20 2010
+H	9.78209	2.64589	2.64589	
+H	9.78209	2.64589	4.42589	
+H	10.672	3.90454	3.53589	
+H	8.53279	4.78789	2.64589	
+H	8.53279	4.78789	4.42589	
+H	6.39363	3.90454	3.53589	
+H	7.28359	2.64589	2.64589	
+H	7.28359	2.64589	4.42589	
+H	0.758602	2.85714	3.86571	
+H	0.758602	2.85714	2.85714	
+H	0.758602	2.85714	5.71429	
+H	0.758602	5.71429	3.86571	
+H	0.758602	5.71429	2.85714	
+H	3.61574	0	1.00857	
+H	3.61574	0	0	
+H	3.61574	0	3.86571	
+H	3.61574	0	2.85714	
+H	3.61574	0	6.72285	
+H	3.61574	0	5.71429	
+H	3.61574	2.85714	1.00857	
+H	3.61574	2.85714	0	
+H	3.61574	2.85714	3.86571	
+H	3.61574	2.85714	2.85714	
+H	3.61574	2.85714	6.72285	
+H	3.61574	2.85714	5.71429	
+H	3.61574	2.85714	8.57143	
+H	3.61574	5.71429	1.00857	
+H	3.61574	5.71429	0	
+H	3.61574	5.71429	3.86571	
+H	3.61574	5.71429	2.85714	
+H	3.61574	5.71429	6.72285	
+H	3.61574	5.71429	5.71429	
+H	3.61574	5.71429	8.57143	
+H	3.61574	8.57143	1.00857	
+H	3.61574	8.57143	3.86571	
+H	3.61574	8.57143	2.85714	
+H	3.61574	8.57143	5.71429	
+H	6.47289	0	1.00857	
+H	6.47289	0	0	
+H	6.47289	0	3.86571	
+H	6.47289	0	2.85714	
+H	6.47289	0	6.72285	
+H	6.47289	0	5.71429	
+H	6.47289	0	9.58	
+H	6.47289	0	8.57143	
+H	6.47289	2.85714	0	
+H	6.47289	2.85714	6.72285	
+H	6.47289	2.85714	9.58	
+H	6.47289	2.85714	8.57143	
+H	6.47289	5.71429	1.00857	
+H	6.47289	5.71429	0	
+H	6.47289	5.71429	6.72285	
+H	6.47289	5.71429	5.71429	
+H	6.47289	5.71429	9.58	
+H	6.47289	5.71429	8.57143	
+H	6.47289	8.57143	1.00857	
+H	6.47289	8.57143	0	
+H	6.47289	8.57143	3.86571	
+H	6.47289	8.57143	2.85714	
+H	6.47289	8.57143	6.72285	
+H	6.47289	8.57143	5.71429	
+H	9.33003	0	1.00857	
+H	9.33003	0	0	
+H	9.33003	0	3.86571	
+H	9.33003	0	2.85714	
+H	9.33003	0	6.72285	
+H	9.33003	0	5.71429	
+H	9.33003	0	8.57143	
+H	9.33003	2.85714	0	
+H	9.33003	2.85714	6.72285	
+H	9.33003	2.85714	9.58	
+H	9.33003	2.85714	8.57143	
+H	9.33003	5.71429	0	
+H	9.33003	5.71429	6.72285	
+H	9.33003	5.71429	9.58	
+H	9.33003	5.71429	8.57143	
+H	9.33003	8.57143	1.00857	
+H	9.33003	8.57143	0	
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