# Prepare the computation of linear and non-linear optic properties
# of GaAs crystal : ground-state with few bands,
# then non-SCF with a larger number of bands, then ddk for different directions
# Note that the k point sampling shoud be finer for significant results. The cut-off energy is also too low.

 ndtset 6

#First dataset : SC run with kpoints in the IBZ
  nband1  4     
  nstep1 25   
 kptopt1 1
 nbdbuf1 0
 prtden1 1   getden1 0   getwfk1 0    # Usual file handling data

#Second dataset : NSC run with large number of bands, and points in the IBZ
    iscf2 -2  
   nstep2 25
  kptopt2  1
  getwfk2  1   getden2 1   # Usual file handling data

#Third dataset : NSC run with large number of bands, and points in the full BZ 
    iscf3 -2  
   nstep3 25
  getwfk3  2   getden3 1   # Usual file handling data


#Fourth dataset : ddk response function along axis 1
   iscf4 -3
  nstep4  1  nline4  0  prtwf4  3   # Speed up the calculation : the first-order response wavefunction is not computed, only the matrix elements.

   nqpt4  1  
  rfdir4  1 0 0
 rfelfd4  2

#Fifth dataset : ddk response function along axis 2
   iscf5 -3
  nstep5  1  nline5  0   prtwf5  3   # Speed up the calculation : the first-order response wavefunction is not computed, only the matrix elements.

   nqpt5  1  
  rfdir5  0 1 0
 rfelfd5  2

#Sixth dataset : ddk response function along axis 3
   iscf6 -3
  nstep6  1  nline6  0    prtwf6  3   # Speed up the calculation : the first-order response wavefunction is not computed, only the matrix elements.

   nqpt6  1  
  rfdir6  0 0 1
 rfelfd6  2

# Data common to datasets 2-6
  nband  20      # This number of bands might be too low for non-linear optics and real part of linear optics

# Data common to datasets 3-6
 kptopt   3      # Need points in the full BZ for non-linear optical properties

# Data common to datasets 4-6
  getwfk  3

#Data common to all datasets
 nshiftk 4
 shiftk  0.5 0.5 0.5
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5
 ngkpt  4  4  4        # This is much too low : should be at least 24x24x24
   qpt  0.0 0.0 0.0     # Not really needed, because it is the defaults, but mentioned here to keep track of its importance for datasets 4-6

 acell   3*10.60
 amu 69.72  74.9216
 diemac 10.0
 ecut 2.00             # This is also too low
 ixc 3
 natom  2  nbdbuf 2
 ntypat  2
 rprim   0 .5 .5  .5 0 .5  .5 .5 0
 xred 3*0.00d0 3*0.25d0
 tnons 72*0.0
 typat  1 2  tolwfr  1.e-20
 znucl  31 33


 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/31ga.pspnc, PseudosTM_pwteter/33as.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = toptic_1.in, toptic_2.in
#%% need_cpp_vars = !HAVE_MPI_IO_DEFAULT
#%% [files]
#%% files_to_test = 
#%%   toptic_1.out, tolnlines=  0, tolabs=  0.000e+00, tolrel=  0.000e+00, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = S. Sharma, X. Gonze
#%% keywords = NC, DFPT
#%% description = 
#%%  Prepare the computation of linear and non-linear optic properties
#%%  of GaAs crystal : ground-state with few bands,
#%%  then non-SCF with a larger number of bands, then ddk for different directions
#%%  Note that the k point sampling shoud be finer for significant results. The cut-off energy is also too low.
#%%<END TEST_INFO>