# (HeH)+ system. acell much too small, ecut also. Excited state computation, using
# ground-state potential Fermi-Amaldi (=xOEP for 2 electron systems),
# and xOEP kernel (ixc=20). Focuses on the analysis of oscillator strengths.

 ndtset    2

    ixc1   20
  nband1   1
 prtden1   1
 tolwfr1   1.0d-22

   iscf2  -1
    ixc2   20
  nband2   20
 getden2   1
 getwfk2   1


#Common
  kptopt 0
 nkpt  1    kptnrm  4
     kpt  0 0 0
     wtk  1

 acell 12 2*10
 boxcenter 3*0.0d0
 charge 1.0d0
 diemac 1.0d0   diemix 0.5d0
 ecut 9

 natom  2
 nbdbuf 0

 nstep 25
 ntypat  2
 occopt 1
 tolwfr 1.0d-9
 typat  1 2
 xcart    3*0.0       2 0 0
 znucl  2 1

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosHGH_pwteter/2he.2.hgh, PseudosHGH_pwteter/1h.1.hgh"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t54.out, tolnlines = 1, tolabs = 1.010e-06, tolrel = 1.000e-04
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords = 
#%% description = 
#%%   (HeH)+ in a big box. Computation of oscillator strengths,
#%%   in the TDxOEP/xOEP approximation. Use a different geometry
#%%   than in test 42 of test/v2.
#%%   The Thomas-Reiche-Kuhn sum rule (sum of oscillator strengths
#%%   should be the number of electrons, that is, two in this case)
#%%   should be valid, since
#%%   we are using local pseudopotentials. However, the number
#%%   of bands needed to get it is huge :
#%%   nbands     sum rule
#%%   20         1.34   (present case)
#%%   30         1.45
#%%   40         1.61
#%%   60         1.68
#%%   80         1.74
#%%   100        1.77
#%%   120        1.82
#%%   160        1.88
#%%   200        1.90
#%%   240        1.92
#%%<END TEST_INFO>