# Hydrogen diatomic molecule
# in the antiferromagnetic case
# Test response functions in the antiferromagnetic case

 ndtset 6

#Dataset 1 : GS in the spin-polarized case, without using the
#anti-ferromagnetic symmetry (spinat breaks it)

 nsppol1   2        spinmagntarget1 0.0d0
 xcart1    -2 0 0   2 0 0
 spinat1   0 0 0.99   0 0 -1

#Dataset 2 : RF in the spin-polarized case, without using the
#anti-ferromagnetic symmetry (spinat breaks it)
 nsppol2   2        spinmagntarget2 0.0d0
 rfphon2   1
 spinat2   0 0 0.99   0 0 -1
 xcart2    -2 0 0   2 0 0
 getwfk2   1
   nqpt2   1
 tolvrs2   1.0d-8

#Dataset 3 : GS with automatic determination of Shubnikov symmetry
 nsppol3   1
 xcart3    -2 0 0   2 0 0
 getwfk3   1

#Dataset 4 : GS with automatic determination of Shubnikov symmetry
 nsppol4   1
 xcart4    -2.001 0 0   2 0 0
 getwfk4   1

#Dataset 5 : GS with automatic determination of Shubnikov symmetry
 nsppol5   1
 xcart5    -1.999 0 0   2 0 0
 getwfk5   1

#Dataset 6 : RF partially using anti-ferromagnetic symmetries
 nsppol6   2          spinmagntarget6 0.0d0
 xcart6    -2 0 0   2 0 0
 getwfk6   3
 rfphon6   1
   nqpt6   1
 tolvrs6   1.0d-8


#For response function calculations
 rfdir     1 0 0
 rfatpol   1 2
 qpt       3*0.0d0

#Common data
 acell 12 10 10
 diemac 1.0d0   diemix 0.5d0
 ecut 4.5
 kptopt 0
 kpt   3*0.0
 natom  2
 nband 1
 nkpt 1
 nspden 2
 nstep 40
 ntypat  1
 spinat 0 0 1   0 0 -1
 tolvrs 1.0d-14
 typat  2*1
 wtk  1
 znucl  1.0
 chksymtnons 0


 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/1h.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t12.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords = NC, DFPT
#%% description = 
#%%     H2 diatomic molecule. Spin-polarized (anti-ferromagnetic).
#%%     Test phonon RF for spin-polarized case.
#%%     ixc=1 (Teter LSDA)
#%%     From datasets 3 and 4, one gets the derivatives
#%%     with respect to the atomic displacement along x.
#%%     The simple finite-difference formula gives the
#%%     2DTE 6.283100652 Ha, while the direct computation,
#%%     without using Shubnikov symmetries, gives
#%%     6.282967527 Ha.
#%%<END TEST_INFO>