nsym 1

ixc 0

nsppol 1

ndtset 15    udtset 3 5

#Definition of lattice parameters
#********************************
   acell       8 5 5
   xcart1?    -1 0 0   1 0 0
   xcart2?    -0.99 0 0   1 0 0
   xcart3?    -1.01 0 0   1 0 0

   ntime 100
   nshiftk 1
   shiftk 0.5 0.5 0.5
   ngkpt 10 1 1
   kptopt 2


#Definition of atomic positions and types
#*************************************
   natom       2
   ntypat      1
   typat 2*1
   znucl       2.0


   occopt 1
#  occ 32*1   #not needed when occopt 1
   nband 2 #in case occopt 1 nband is simple scalar; if I put nband 8 the DS5 crashes

#Parameters of the SCF cycles
#****************************
   nstep       100


#Plane wave basis
#*********************************
   ecut       17.0

   diemac 1.0d0
   diemix 1/3

   ecutsm      0.5
   dilatmx     1.05

#DATASET1 : scf calculation: GS WF in the BZ
#********************************************
   prtden?1    1
   kptopt?1    1
   tolwfr?1    1.0d-20

#DATASET2 : non scf calculation: GS WF in the whole BZ
#*****************************************************
   getden?2    -1
   kptopt?2    2
     iscf?2   -2
   getwfk?2    -1
   tolwfr?2    1.0d-20

#DATASET3 : ddk on the MP grid of k-points
#*****************************************
   getwfk?3    -1
    rfdir?3    1 1 1
   rfelfd?3    2
   tolwfr?3    1.0d-20
   kptopt?3    2

#DATASET4 : ddE on the MP grid of k-points
#*****************************************
   prtden?4    1
   getwfk?4    -2
   getddk?4    -1
    rfdir?4    1 1 1
   rfphon?4    1
  rfatpol?4    1 2
   tolvrs?4    1.0d-14
   rfelfd?4    3
   kptopt?4    2
  prepanl?4    1

#DATASET5 : 3DTE calculation
#***************************

   getden?5    -4
  get1den?5    -1
   getwfk?5    -3
   get1wf?5    -1
   kptopt?5    2
optdriver?5    5
  d3e_pert1_elfd?5    1
  d3e_pert1_phon?5    1
 d3e_pert1_atpol?5    1 1
   d3e_pert1_dir?5    1 0 0
  d3e_pert2_elfd?5    1
   d3e_pert2_dir?5    1 0 0
  d3e_pert3_elfd?5    1
   d3e_pert3_dir?5    1 0 0

nbdbuf 0


 pp_dirpath "$ABI_PSPDIR"
 pseudos "02he.bare"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% need_cpp_vars = !HAVE_MPI_IO_DEFAULT
#%% [files]
#%% files_to_test = 
#%%   t66.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0
#%% [paral_info]
#%% max_nprocs = 5
#%% [extra_info]
#%% authors = Unknown
#%% keywords = NC, DFPT
#%% description = 
#%%   He dimer, with bare pseudopotential ixc=0
#%%   Compute Raman intensity, showing essentially perfect agreement
#%%   between DFPT and finite-differences, when the number of k points
#%%   is extended to infinity.
#%%   The present test use ngkpt 10 1 1, giving DFPT: 0.039868
#%%   Finite-differences: 1.6318415296 - 1.6216781815 = 0.0101633077
#%%   to be divided by 0.02 (the difference in xcart) and 4pi => 0.040439
#%%   Going to ngkpt 80 1 1, gives:
#%%   DFPT: 0.040052
#%%   Finite-differences: 0.040054
#%%   The DFPT with ngkpt 320 1 1 gives 0.040055.
#%% topics = nonlinear
#%%<END TEST_INFO>