# Hydrogen diatomic molecule
# Use the HCTH GGA
# Datasets 1 to 3 : GS computations at slightly different geometries,
#  for finite-difference analysis of forces, including the target
#  geometry (for dataset 3)

 ndtset 5

    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

#Common data
 acell 12 10 10
 amu 1.008
 diemac 1.0d0   diemix 0.5d0
 ecut 4.5
 ixc 16
 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 5.0d-16
 typat  2*1
 wtk  1
 znucl  1.0

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% need_cpp_vars = 
#%% [files]
#%% files_to_test = 
#%%   t48.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords = 
#%% description = 
#%%   H2 molecule, using a local pseudopotential, and the HTCH GGA.
#%%   Compute the total energy and force as a 
#%%   displacement of the second atom along x.
#%%   Direct calculation of the gradient with respect
#%%   to reduced coordinates gives -2.927435141005 Ha
#%%   while finite differences gives :
#%%   with delta(xred)=0.0002, -2.9274480325 Ha
#%%   with delta(xred)=0.0001, -2.9274332229 Ha .
#%%   Combining the results gives -2.9274351408 Ha.
#%%   Excellent.
#%%<END TEST_INFO>