# Hydrogen diatomic molecule : computation of derivatives
# of the energy, to a very high accuracy
# Similar to Test_v2#33, except use the x-only PBE GGA
# Datasets 1 to 5 : GS computations at slightly different geometries,
#  for finite-difference analysis of forces, including the target
#  geometry (for dataset 3)
# Step 6 : RF calculation

 ndtset 6

    xred1  -0.047 0 0   0.04690  0 0
    xred2  -0.047 0 0   0.04695  0 0
    xred3  -0.047 0 0   0.047    0 0
    xred4  -0.047 0 0   0.04705  0 0
    xred5  -0.047 0 0   0.04710  0 0

    xred6  -0.047 0 0   0.047    0 0

#Specific for RF
  rfphon6  1
 rfatpol6  2 2
   rfdir6  1 0 0
    nqpt6  1
     qpt6  0.0 0.0 0.0
  getwfk6  3
   nstep6  20
  diemac6  1.0

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

  kptopt 0
 kpt   3*0.0
 natom  2
 nband 1

 nkpt 1
 nline 3   nstep 30
 nsym 4  ntypat  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-8
 typat  2*1
 wtk  1
 znucl  1.0

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t07.out, tolnlines = 1, tolabs = 1.100e-09, tolrel = 3.000e-04
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords = NC, DFPT
#%% description = 
#%%   H2 molecule, using a local pseudopotential, and GGA.
#%%   Similar to test 33 of v2.
#%%   Use the x-only PBE functional.
#%%   Compute the interatomic force constant for the
#%%   displacement of the second atom along x.
#%%   RF calculation of the 2DTE gives 189.10691 Ha
#%%   while finite differences gives :
#%%   with delta(xred)=0.0002, 189.10790 Ha
#%%   with delta(xred)=0.0001, 189.10703 Ha .
#%%   Combining the results gives 189.10675 Ha. The
#%%   agreement is quite good, and might likely be improved
#%%   by increasing tolvrs.
#%%<END TEST_INFO>