# Hydrogen diatomic molecule : computation of derivatives
# of the energy, to a very high accuracy.
# Here, test the treatment of occupation numbers that differ from 2.0d0
# Dataset 1 : GS computation
# Dataset 2 : RF calculation

 ndtset 2

#Specific for RF
  rfphon2  1
 rfatpol2  2 2
   rfdir2  1 0 0
#  nline2  6
# nnsclo2  3
    nqpt2  1
#  nstep2  1
     qpt2  0.0 0.0 0.0
  diemix2  0.35
  diemac2  1.0

#Common data
 acell 12 10 10
 amu 1.008
 diemac 1.0d0   diemix 0.5d0
 ecut 4.5
 getwfk -1

 kptopt 0
 kpt   3*0.0
 natom  2
 nband 2

 nkpt 1
 nline 3   nstep 20
 nsym 4  ntypat  1

 occopt 1
 rprim 1 0 0  0 1 0  0 0 1
 symrel  1  0  0   0  1  0   0  0  1
         1  0  0   0  1  0   0  0 -1
         1  0  0   0 -1  0   0  0  1
         1  0  0   0 -1  0   0  0 -1
 tnons 12*0
 tolvrs 1.0d-15
 typat  2*1
 wtk  1
 xred  -0.047 0 0   0.047    0 0
 znucl  1.0

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t34.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = NC, DFPT
#%% authors = Unknown
#%% description = 
#%%   Again H2 molecule in a big box (like test 33). 
#%%   With the same configuration and parameters as test 33, 
#%%   investigate the treatment of unoccupied states : 
#%%   use nband 2 and occopt 1 , causing occ 2.0 1.0 . The same results
#%%   as with test 33 are obtained.
#%%<END TEST_INFO>