# Test the identification of Bravais lattices
# by the symmetry finder

 ndtset 26

#Triclinic
  acell1 7.0  8.0  9.0
 angdeg1 85 90 95

#Primitive monoclinic
  acell2 7.0  8.0  9.0
 angdeg2 90 85 90

#Primitive orthorhombic
  acell3 7.0  8.0  9.0
  rprim3  1.0 0.0 0.0
          0.0 1.0 0.0
          0.0 0.0 1.0

  acell4 7.0  8.0  9.0
 angdeg4 90 90 90

#Primitive tetragonal
  acell5 7.0  7.0  9.0
  rprim5  1.0 0.0 0.0
          0.0 1.0 0.0
          0.0 0.0 1.0

  acell6 7.0  7.0  9.0
 angdeg6 90 90 90

#Rhombohedral (see additional rhombohedral later)
  acell7 7.0  7.0  7.0
 angdeg7 85 85 85

#Hexagonal
  acell8 7.0  7.0  9.0
 angdeg8 90 90 120

#Primitive cubic
  acell9 7.0  7.0  7.0
  rprim9  1.0 0.0 0.0
          0.0 1.0 0.0
          0.0 0.0 1.0

  acell10 7.0  7.0  7.0
 angdeg10 90 90 90

#Centered Monoclinic
  acell11 7.0  7.0  9.0
 angdeg11 80 80 95

  acell12 1.0 1.0 1.0
  rprim12 7.0 0.0 0.0
          3.5 8.0 0.0
          1.0 0.0 9.0

  acell13 1.0 1.0 1.0
  rprim13 3.5 4.0 0.0
          0.0 8.0 0.0
          1.0 0.0 9.0

  acell14 1.0 1.0 1.0
  rprim14 3.5  4.0 0.0
          0.0  8.0 0.0
          1.0 16.0 9.0

  acell15 9.0 7.0 7.0
 angdeg15 95 80 80

#One-Face-centered orthorhombic
  acell16 1.0 1.0 1.0
  rprim16 4.0 3.0 0.0
          0.0 6.0 0.0
          0.0 0.0 8.0

  acell17 1.0 1.0 1.0
  rprim17 4.0 -3.0 0.0
          4.0  3.0 0.0
          0.0  0.0 8.0


  acell18 1.0 1.0 1.0
  rprim18 4.0 -3.0 0.0
          4.0  3.0 0.0
         -8.0  0.0 8.0     #Should be equivalent to case 17
  ngfft18 10 10 20         #but the FFT grid cannot be equivalent

#Body-centered orthorhombic
  acell19 1.0 1.0 1.0
  rprim19 -2.0  3.0  4.0
           2.0 -3.0  4.0
           2.0  3.0 -4.0

#Face-centered orthorhombic
  acell20 1.0 1.0 1.0
  rprim20  0.0  3.0  4.0
           2.0  0.0  4.0
           2.0  3.0  0.0

#Face-centered tetragonal
  acell21 1.0 1.0 1.0
  rprim21  4.0  0.0  0.0
           2.0  2.0 -4.0
           2.0  2.0  4.0

#Body-centered cubic
  acell22 8.0 8.0 8.0
  rprim22 -0.5  0.5  0.5
           0.5 -0.5  0.5
           0.5  0.5 -0.5

#Face-centered cubic
  acell23 8.0 8.0 8.0
  rprim23  0.0  0.5  0.5
           0.5  0.0  0.5
           0.5  0.5  0.0

#Rhombohedral (additional cases : the change of angle will lead to different smallest vectors !)
  acell24 7.0  7.0  7.0
 angdeg24 110 110 110

  acell25 7.0  7.0  7.0
 angdeg25 118 118 118

  acell26 7.0  7.0  7.0
 angdeg26  95  95  95

# As of 6.4.2, these induce a segmentation fault ! However, not in the Bravais lattice / symmetry part of ABINIT.
  acell27 7.0  7.0  7.0
 angdeg27  30 30 30   

  acell28 7.0  7.0  7.0
 angdeg28  10 10 10  



#Common data (completely silly)
 ecut 3.0
 intxc 1
 kptopt 0

 kpt 3*0.0
 natom 1
 nband 1
 nkpt 1
 nsym 0
 nstep 1
 ntypat  1
 toldff 1.d-8
 typat  1
 xred  0.0 0.0 0.0
 wtk 1.0d0
 znucl  12.0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/12mg.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t52.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = 
#%% authors = Unknown
#%% description = 
#%%   Test the symmetry finder for all the Bravais lattices,
#%%   with different input formats (rprim or angdeg), and for
#%%   non-conventional choices of axes as well.
#%%   Uses only one atom, placed at (0 0 0)
#%%<END TEST_INFO>