#Definition of primitive cell
#****************************
   acell 3*1.0616530850E+01
   rprim 0.0 0.5 0.5
         0.5 0.0 0.5
         0.5 0.5 0.0

#Definition of atoms
#*********************
   natom 2
   ntypat 2
   znucl 13 33
   typat 1 2
   xred  0    0    0
         0.25 0.25 0.25
   ixc 3

#Definition of the SCF procedure
#*******************************
   nstep 100


#Definition of the plane wave basis
#**********************************
   ecut  2
#  ngkpt 4 4 4   # Parameters lead to too slow test case
   ngkpt 2 2 2

#Miscellaneous
#************
prtvol 1
nbdbuf 0




 ndtset 7   # jdtset 1 2 3 4 5
#ndtset 1     jdtset 5

#DATASET1 : scf calculation: GS WF in the BZ
#********************************************
   prtden1   1
   kptopt1   1
  nshiftk1   4
   shiftk1   0.5 0.5 0.5
             0.5 0.0 0.0
             0.0 0.5 0.0
             0.0 0.0 0.5
   toldfe1  1.0d-10

#DATASET2 : non scf calculation: GS WF in the whole BZ
#*****************************************************
   getden2   1
   kptopt2   2
  nshiftk2   4
   shiftk2   0.5 0.5 0.5
             0.5 0.0 0.0
             0.0 0.5 0.0
             0.0 0.0 0.5
     iscf2   -2
   getwfk2   1
   tolwfr2   1.0d-18
    nband2   4


#DATASET3 : ddk on the MP grid of k-points
#*****************************************
   getwfk3   2
    rfdir3   1 0 0
   rfelfd3   2
   tolwfr3   1.0d-18
    nband3   4
   kptopt3   2
  nshiftk3   4
   shiftk3   0.5 0.5 0.5
             0.5 0.0 0.0
             0.0 0.5 0.0
             0.0 0.0 0.5


#DATASET4 : ddE + phonons on the MP grid of k-points
#***************************************************
   prtden4   1
   getwfk4   2
   getddk4   3
    rfdir4   1 0 0
   toldfe4   0.8d-10 # For portability concerns
   rfelfd4   3
   rfphon4   1
  rfatpol4   1 1
    nband4   4
   kptopt4   2
  nshiftk4   4
   shiftk4   0.5 0.5 0.5
             0.5 0.0 0.0
             0.0 0.5 0.0
             0.0 0.0 0.5
     nsym4   1

#DATASET5 : 3DTE calculation
#***************************
   getden5   1
  get1den5   4
   getwfk5   2
   get1wf5   4
    nband5   4
   kptopt5   2
  nshiftk5   4
   shiftk5   0.5 0.5 0.5
             0.5 0.0 0.0
             0.0 0.5 0.0
             0.0 0.0 0.5
optdriver5   5

  d3e_pert1_elfd5   1
  d3e_pert1_phon5   1
 d3e_pert1_atpol5   1 1
   d3e_pert1_dir5   1 0 0

  d3e_pert2_elfd5   1
   d3e_pert2_dir5   1 0 0

  d3e_pert3_elfd5   1
   d3e_pert3_dir5   1 0 0

#DATASET6 : 3DTE calculation with permutation of perturbations
#*************************************************************
#Warning : this is only for checking purposes. Not to be done in production.
   getden6   1
  get1den6   4
   getwfk6   2
   get1wf6   4
    nband6   4
   kptopt6   2
  nshiftk6   4
   shiftk6   0.5 0.5 0.5
             0.5 0.0 0.0
             0.0 0.5 0.0
             0.0 0.0 0.5
optdriver6   5

  d3e_pert2_elfd6   1
  d3e_pert2_phon6   1
 d3e_pert2_atpol6   1 1
   d3e_pert2_dir6   1 0 0

  d3e_pert3_elfd6   1
   d3e_pert3_dir6   1 0 0

  d3e_pert1_elfd6   1
   d3e_pert1_dir6   1 0 0

#DATASET7 : 3DTE calculation with further permutation of perturbations
#*********************************************************************
#Warning : this is only for checking purposes. Not to be done in production.
   getden7   1
  get1den7   4
   getwfk7   2
   get1wf7   4
    nband7   4
   kptopt7   2
  nshiftk7   4
   shiftk7   0.5 0.5 0.5
             0.5 0.0 0.0
             0.0 0.5 0.0
             0.0 0.0 0.5
optdriver7   5

  d3e_pert3_elfd7   1
  d3e_pert3_phon7   1
 d3e_pert3_atpol7   1 1
   d3e_pert3_dir7   1 0 0

  d3e_pert1_elfd7   1
   d3e_pert1_dir7   1 0 0

  d3e_pert2_elfd7   1
   d3e_pert2_dir7   1 0 0


 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosHGH_pwteter/13al.3.hgh, PseudosHGH_pwteter/33as.5.hgh"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t83.out, tolnlines = 25, tolabs = 1.100e-06, tolrel = 3.300e-04
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = Unknown
#%% keywords = NC, DFPT, NONLINEAR
#%% description = 
#%%   AlAs (zinc-blende structure).      
#%%   Compute different response functions, then
#%%   perform a computation of 3rd derivative of total energy.
#%%   (to be described in more detail)
#%% topics = nonlinear
#%%<END TEST_INFO>