# Si in diamond structure; 2 special points; low ecut.
# With a 4x4x4 k point grid (!only one shift, but OK
#    because symmetry is imposed), compute the
#    dielectric constant by two different techniques

 ndtset 7

#First dataset : SC run with 2 kpoints
 kptopt1 1
 prtden1 1

#Second dataset : d/dk response calculation
 iscf2 -3     
 rfelfd2 2     getwfk2 1    getden2 1
 getddk2 2   ! This is needed for the licalisation tensor 
 rfdir2  1 0 0
 kptopt2 2

#Third dataset : homogeneous electric field response
 rfelfd3 3     getwfk3 1     getddk3 2
 rfdir3  1 1 1 
 kptopt3 2

#Fourth dataset : d/dk by finite-differences based on Berry phase
#expression
 berryopt4  2
 bdberry4   1 4
 kberry4    1 0 0
 kptopt4    2
 iscf4     -2
 getwfk4    1
 getden4    1

#Fifth dataset : homogeneous electric field response
 rfelfd5 3     getwfk5 1     getddk5 4
 rfdir5  1 1 1              
 kptopt5 2

#Sixth dataset : d/dk by finite-differences based on Berry phase (berryopt=-2)
#expression
 berryopt6 -2
  rfdir6    1 0 0
 kptopt6    2
 iscf6     -2
 getwfk6    1
 getden6    1

#Seventh dataset : homogeneous electric field response
 rfelfd7 3     getwfk7 1     getddk7 6
 rfdir7  1 1 1
 kptopt7 2


#Common data
 acell 3*10.18
 diemac 12.0d0
 ecut 3.0
 natom  2 
 nband 4
 nstep 15
 ntypat  1
 rprim   0 .5 .5  .5 0 .5  .5 .5 0
 tolwfr 3.0d-22
 typat  1 1  
 xred 3*0.00d0 3*1/4
 znucl 14

#k point sampling
 ngkpt 4 4 4
 shiftk 0.5 0.5 0.5
 chksymbreak 0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/14si.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   tsv3_05.out, tolnlines= 22, tolabs=  1.001e-04, tolrel=  4.000e-04, fld_options=-easy
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = NC, DFPT
#%% description = 
#%%  Si in diamond structure; 2 special points; low ecut.
#%%  With a 4x4x4 k point grid (!only one shift, but OK
#%%  because symmetry is imposed), compute the
#%%  dielectric constant by two different techniques
#%%<END TEST_INFO>