# Hydrogen molecule, antiferromagnetic ground state

 ndtset 4

#Dataset 1 : use spin up and spin down wavefunctions
 nsppol1    2     spinmagntarget 0.0d0
 nband1     1

#Dataset 2 : use spinor wavefunctions
 nspinor2   2
 nsppol2    1     
 nspden2    4
 nband2     2

#Dataset 3 : use spin up and spin down wavefunctions, allows Shubnikov symmetry
 nsppol3    1
 nspden3    2
 nband3     1
 nsym3      0

#Dataset 4 : use spinor wavefunctions with ridiculous starting spinat
 nspinor4   2
 nsppol4    1
 nspden4    4
 nband4     2
 spinat4  0.1 0.0 0.9
          0.0 0.1 0.9

#Common
 acell 8 8 16
 diemac 1.0d0
 diemix 0.333333333333d0
 ecut 15
 kpt   3*0.0
 natom  2
 kptopt 0
 nkpt 1
 nline 4  nstep 20
 nsym 1
 ntypat  1
 rprim 1 0 0  0 1 0  0 0 1
 so_psp 0
 spinat 0.0 0.0 1.0
        0.0 0.0 -1.0
 symrel  1  0  0   0  1  0   0  0  1
 tnons 3*0
 tolvrs 1.d-3
 typat  1 1
 wtk  1
 xcart   0.0 0.0 0.0
         0.0 0.0 4.0
 znucl  1.0

# Avoid print densities, wavefunctions and eigenvalues
 prteig 0
 prtden 0
 prtwf  0


 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosGTH_pwteter/01h.pspgth"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = t39.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = NC
#%% authors = Unknown
#%% description =
#%%   3H2 molecule with distant atoms : probe the use of the spinat variable
#%%   Use spin-polarized mode, spinor mode, as well as antiferromagnetic mode.
#%%   Even consider an initialization with reather crazy, nearly ferromagnetic spinat.
#%%   Use PseudosGTH_pwteter/01h.pspgth, in a 8 8 16 box, with 15 Ha cut-off.
#%%   Separation is 4 bohr.
#%%   Consider anti-parallel spin configuration,  which is the favoured one
#%%   for this distance. Get total energy of -0.981 839  Ha .
#%%   Note that the spin-polarization is not complete.
#%%   Non-spin -polarized configuration (nsppol=1) gives -0.976 126  Ha .
#%% topics = spinpolarisation
#%%<END TEST_INFO>