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


#Definition of the plane wave basis set
#**************************************
   ecut  3
   ngkpt 2 2 2

ndtset 5     jdtset 1 2 3 4 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 1 1
   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 1 1
   toldfe4   1.0d-10
   rfelfd4   3
   rfphon4   1
  rfatpol4   1 2
    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
  prepanl4   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 2
   d3e_pert1_dir5   1 1 1

  d3e_pert2_elfd5   1
   d3e_pert2_dir5   1 1 1

  d3e_pert3_elfd5   1
   d3e_pert3_dir5   1 1 1

nbdbuf 0


 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/13al.pspnc, PseudosTM_pwteter/33as.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t52.in, t53.in, t54.in
#%% [files]
#%% files_to_test = 
#%%   t52.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = M. Veithen
#%% keywords = NC, DFPT, NONLINEAR
#%% description = 
#%%     AlAs, zinc-blende structure.
#%%     Code abinit (gstate+respfn+nonlinear)
#%%     Generate the linear and non-linear coefficients, in two DDBs,
#%%     to be merged and analysed in the tests 53 and 54.
#%% topics = nonlinear
#%%<END TEST_INFO>