# NaCl molecule in a big box
# test of the 3-rd order response function with only 1 k-point
# (line of k-point and full mesh commented for testing purpose).


ndtset    5   #15
udtset    1 5 #3 5

#convergence parameters
ecut      10
nband     4
toldff    1.0d-8
nstep    10  
              
ixc       3
diemac    2

#box
acell     20 10 10
rprim     1 0 0  0 1 0  0 0 1

#atoms
natom     2
ntypat    2
znucl     11 17
typat     1 2
xcart    -1.25  0.0 0.0
          1.25  0.0 0.0   Angstrom

#k-point mesh
kptopt    2
nshiftk   1
shiftk    0.0 0.0 0.0

#first dataset : only 1 k-point
ngkpt1?   1 1 1

#second dataset : line of k-points
#ngkpt2?   2 1 1

#third dataset : full mesh k-point
#ngkpt3?   2 2 2


#DATASET1 : scf calculation: GS WF in the BZ
#********************************************
   prtden?1    1
   toldfe?1    1.0d-12

#DATASET2 : non scf calculation: GS WF in the whole BZ
#*****************************************************
   getden?2   -1
     iscf?2   -2
   getwfk?2   -1
   tolwfr?2    1.0d-22
    nband?2    4


#DATASET3 : ddk on the MP grid of k-points
#*****************************************
   getwfk?3   -1
    rfdir?3    1 1 1
   rfelfd?3    2
   tolwfr?3    1.0d-22
    nband?3    4

#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-12
   rfelfd?4    3
    nband?4    4
  prepanl?4    1

#DATASET5 : 3DTE calculation
#***************************
   getden?5   -4
  get1den?5   -1
   getwfk?5   -3
   get1wf?5   -1
    nband?5    4
optdriver?5    5
  d3e_pert1_elfd?5    1
  d3e_pert1_phon?5    1
 d3e_pert1_atpol?5    1 2
   d3e_pert1_dir?5    1 1 1
  d3e_pert2_elfd?5    1
   d3e_pert2_dir?5    1 1 1
  d3e_pert3_elfd?5    1
   d3e_pert3_dir?5    1 1 1

nbdbuf 0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/11na.pspnc, PseudosTM_pwteter/17cl.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t65.out, tolnlines = 2, tolabs = 6.0e-5, tolrel = 1.0, fld_options =  -easy
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = S. Le Roux
#%% keywords = NC, DFPT
#%% description = 
#%%   NaCl Molecule in a big box
#%%   3DTE calculation with only one k-point
#%% topics = nonlinear
#%%<END TEST_INFO>