add molecular multipole moment recovery unit tests

example_files/example_point_directory/WD0000.pointdir/WD0000.aim

@@ -0,0 +1,149 @@
+AIMAll Professional license check succeeded.
+
+AIMAll Professional features will be available.
+
+AIMQB (Version 19.10.12, Professional)
+Copyright (c) 1997-2019 by Todd A. Keith
+AIMQB is a component of the AIMAll package ( http://aim.tkgristmill.com )
+
+Licensed To:  Paul Popelier at University of Manchester, UK
+
+Checking type and normalization of traditional wfn file.  Please wait ...
+
+Wavefunction File:  /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.wfn
+Sum of MO Occupancies                       =  2.00000000E+01
+Analytically integrated number of electrons =  2.00000000E+01
+Maximum deviation from 1 for diagonal of MO overlap matrix =  1.59543172E-08 (MO 4)
+
+The calculation of Vee(A) and Vee(A,A) can be very time-consuming!
+
+For post-HF wavefunctions (e.g., CISD, MP2, CCSD, etc.), Vee(A) and Vee(A,A) are calculated from an approximation of the 2-EDM in terms of the 1-EDM.
+
+For wavefunctions of supported DFT models (currently LSDA, B3LYP, M062X, PBE and PBE0), corresponding model-specific exchange-correlation energy functional contributions are calculated.  However, for wavefunctions of non-supported DFT models, the Hartree-Fock model is assumed.
+
+
+ AIMExt (Version 19.10.12, Professional)
+ Portions Copyright (c) 1997-2019 by Todd A. Keith
+ AIMExt is a component of the AIMAll package ( http://aim.tkgristmill.com )
+
+ Licensed To:  Paul Popelier at University of Manchester, UK
+
+ AIMExt is a heavily modified and extended version of the EXTREME program
+ developed by members of R.F.W. Bader's research group
+
+ Much of the Quantum Theory of Atoms in Molecules (QTAIM) is described in the book:
+   "Atoms in Molecules - A Quantum Theory"
+   R.F.W. Bader, Oxford University Press, Oxford, 1990
+
+ For additional references see:  http://aim.tkgristmill.com/references.html
+
+ Wfn File:  /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.wfn
+ ExtOut File:  /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.extout
+ Mgp File:  /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.mgp
+
+ MgpViz File:  /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.mgpviz
+
+ Wfn Title:  WD_FSv2_small00000
+
+ Using MO basis.
+
+ Number of processors used for this job =    2
+
+ Analyzing Rho, the electron density
+
+
+Total number of electron density critical points found =     11
+
+Calculating ESP values at 11 critical points:
+      ...........
+
+Number of NACPs  =      6
+Number of NNACPs =      0
+Number of BCPs   =      5
+Number of RCPs   =      0
+Number of CCPs   =      0
+NumNACP + NumNNACP - NumBCP + NumRCP - NumCCP =      1
+Poincare-Hopf Relationship is Satisfied
+
+ Total time for electron density critical point search, analysis and connectivity = 4 sec (NProc = 2)
+
+
+ AIMInt (Version 19.10.12, Professional)
+
+ Current Directory:  /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000
+
+ Inp File:  WD_FSv2_small00000_atomicfiles/o1.inp
+ Wfn File:  WD_FSv2_small00000.wfn
+ Out File:  WD_FSv2_small00000_atomicfiles/o1.int
+
+Total time for atom O1 = 197 sec (NProc = 2), L = -0.000040
+
+
+ AIMInt (Version 19.10.12, Professional)
+
+ Current Directory:  /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000
+
+ Inp File:  WD_FSv2_small00000_atomicfiles/h2.inp
+ Wfn File:  WD_FSv2_small00000.wfn
+ Out File:  WD_FSv2_small00000_atomicfiles/h2.int
+
+Total time for atom H2 = 51 sec (NProc = 2), L = 0.000034
+
+
+ AIMInt (Version 19.10.12, Professional)
+
+ Current Directory:  /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000
+
+ Inp File:  WD_FSv2_small00000_atomicfiles/h3.inp
+ Wfn File:  WD_FSv2_small00000.wfn
+ Out File:  WD_FSv2_small00000_atomicfiles/h3.int
+
+Total time for atom H3 = 52 sec (NProc = 2), L = 0.000015
+
+
+ AIMInt (Version 19.10.12, Professional)
+
+ Current Directory:  /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000
+
+ Inp File:  WD_FSv2_small00000_atomicfiles/o4.inp
+ Wfn File:  WD_FSv2_small00000.wfn
+ Out File:  WD_FSv2_small00000_atomicfiles/o4.int
+
+Total time for atom O4 = 205 sec (NProc = 2), L = -0.000029
+
+
+ AIMInt (Version 19.10.12, Professional)
+
+ Current Directory:  /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000
+
+ Inp File:  WD_FSv2_small00000_atomicfiles/h5.inp
+ Wfn File:  WD_FSv2_small00000.wfn
+ Out File:  WD_FSv2_small00000_atomicfiles/h5.int
+
+Total time for atom H5 = 45 sec (NProc = 2), L = 0.000017
+
+
+ AIMInt (Version 19.10.12, Professional)
+
+ Current Directory:  /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000
+
+ Inp File:  WD_FSv2_small00000_atomicfiles/h6.inp
+ Wfn File:  WD_FSv2_small00000.wfn
+ Out File:  WD_FSv2_small00000_atomicfiles/h6.int
+
+Total time for atom H6 = 117 sec (NProc = 2), L = 0.000023
+
+
+AIMSum (Version 19.10.12, Professional)
+Copyright (c) 1997-2019 by Todd A. Keith
+AIMSum is a component of the AIMAll package ( http://aim.tkgristmill.com )
+
+Licensed To:  Paul Popelier at University of Manchester, UK
+
+Wfn File:  /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.wfn
+Sum File:  /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.sum
+
+SumViz File:  /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.sumviz
+
+
+AIMQB Job Completed, /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.wfn