#Driver

atom  2  # The basin of attraction of the Magnesium atom will be examined
crit  2  # determine the critical points
surf  1  # build the Bader surface
gpsurf 1  # output for GNUplot
irho  1   # drives the integration of the Bader charge

#Parameter

# nsa 2  #  one might gain a bit of cpu time
# nsb 2  #  by using these values, smaller than the default
# nsc 2

inpt 50      # This value is suitable
ntheta 8    # This value is much too small
nphi 4       # This value is much too small
thetamax   3.14159265358  # These two variables define a quadrant
phimax   1.57079632679    #
  maxatd 10.9
  maxcpd  8.0
  lgrad2 1.0d-4
  lstep2 1.0d-4


#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = aim
#%% test_chain = t32.in, t33.in, t34.in
#%% [files]
#%% files_to_test = 
#%%   t34.out, tolnlines = 19, tolabs = 4.000e-03, tolrel = 4.000e-03, fld_options = -medium
#%% psp_files = DensityCore_pw/08-O.8.fc, DensityCore_pw/12-Mg.8.fc
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords = 
#%% description = 
#%%   MgO molecule, Bader analysis.
#%%   Examine the Magnesium atom only.
#%%   This is a pathological case for the currently
#%%   implemented algorithm : the Bader volume is not convex !
#%%   Determine correctly 6 bonding critical points,
#%%   but only finds 4 ring critical points, and not even
#%%   one cage critical point !
#%%   (Euler's relation #BCP-#RCP+#CCP=2 is fulfilled, but
#%%   the number of RCP or CCP is not right)
#%%   Despite that fact that the critical points are not
#%%   all found, one can proceed with the other steps of the
#%%   Bader approach : the CP are only used to get an estimation
#%%   of the minimal and maximal radii of the Bader surface !
#%%   Get 9.8533 core electrons, 1.3388 valence electrons,
#%%   for a total of 11.1922 electrons.
#%%   The nucleus charge is +12. The Magnesium atom-in-molecule
#%%   has a net charge of -0.8078 .
#%%   Comparing with case 33, one sees that the charge neutrality
#%%   is violated at the level of 0.0035 electron charge.
#%%   This is quite good, but a bit lucky. For a better
#%%   charge neutrality, one has to integrate better on the
#%%   angles phi and theta (increase nphi and ntheta), and also to
#%%   increase the ecut of the preliminary abinit run.
#%%   In any case, with the pathology of the Mg Bader volume (being
#%%   not convex), one will miss some charge. It should
#%%   be pretty small, and might even be neglected for all practical
#%%   purposes (the Bader analysis is just a trend analysis, anyhow)
#%%   Nevertheless, in this particular
#%%   case of the MgO molecule, there is a fundamental limit of this
#%%   algorithm...
#%% topics = Bader
#%%<END TEST_INFO>