#  Test the geometry builder : 4 H2O molecules on a slab of silicon,
#  terminated by H atoms.

# Single out variables that are important for the geometry builder
 acell 20 20 30
 rprim  1 0 0 0 1 0 0 0 1
 ntypat 3
 znucl 1 8 14   # Hydrogen, Oxygen, Silicon
 natrd 27
 typat   2*1        # Hydrogens of the water molecule
       16*1        # Hydrogens of the bottom of the slab
          2        # Oxygen of the water molecule
        8*3        # Silicons of the slab
 xcart  2.5 0   0  # Hydrogens of the water molecule
        0   2.5 0

       -2 2 -2    2 -2 -2 # Hydrogens of the bottom
        3 7 -2    7  3 -2
        8 2 -2   12 -2 -2
       13 7 -2   17  3 -2
       -2 12 -2    2  8 -2
        3 17 -2    7 13 -2
        8 12 -2   12  8 -2
       13 17 -2   17 13 -2

        0 0 0     # Oxygen of the water molecule

        0 0 0  2.5 2.5 2.5  # Silicons of the slab
        5 5 0  7.5 7.5 2.5
        5 0 5  7.5 2.5 7.5
        0 5 5  2.5 7.5 7.5
# Here are the variables specific to the geometry builder
  nobj 2     # two objects

# Describe object a : the H2O molecule, repeated four times
  objan 3
  objaat 1 2 19
  objarf 4 1 1 # Repeated four times
  objaro 0 90  # The initial angle is zero, but
               # the increment of angle associated with the first repetition
               # factor is ninety degrees
  objaax 0 0 0  0 0 1 # The rotation axis is the z axis
  objatr   0 0 20   # This is the initial translation
           5 5 0    # This is the incremental translation

# Describe object b : the 8 silicon atom cell, repeated 2x2x2
  objbn 8
  objbat 20 21 22 23 24 25 26 27
  objbrf 2 2 2  # Repeated 2x2x2
  # No rotation, only translation
  objbtr 0  0  0     # No initial translation
        10  0  0     # Translation for the first repetition factor
         0 10  0     # Translation for the second repetition factor
         0  0 10     # Translation for the third repetition factor

# Altogether : 3*4 atoms in object a ,
#              8*8 atoms in object b ,
#               16 additional H atoms   makes 12+64+16=92 atoms
  natom 92

# The number of bands is 152 :  12 for the 24 H atoms,
#                               12 for the  4 O atoms,
#                              128 for the 64 Si atoms.
  nband 152
# fband 0.0d0

# Other variables are now described
 diemac 1.0d0
 diemix 1.0d0
 ecut 0.8   # Completely unrealistic
 intxc 1
 nnsclo 1   # This is also to save time
 enunit 2
 kptopt 0
 kpt   3*0.0   kptnrm 1
 nkpt  1
 nline 1  nstep 1
 nsym 1
 ortalg 4
 prtvol  10
 tolwfr 1.0d-16
 wtk   1

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% use_files_file = yes
#%% [files]
#%% files_to_test = 
#%%   t42.out,  tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00;
#%% psp_files = PseudosGTH_pwteter/01h.pspgth, PseudosTM_pwteter/8o.pspnc, PseudosTM_pwteter/14si.pspnc
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = NC, CML
#%% authors = Unknown
#%% description = 
#%%    Test the geometry builder :
#%%  - H2O molecule repeated four times, with rotations and translations
#%%  - Si (100) unreconstructed surface : 2*2*2 objects of eight atoms
#%%  - 16 H atoms at the bottom
#%%  This test is not realistic (it would take too much time).
#%% topics = AtomManipulator
#%%<END TEST_INFO>