# Rhombohedral Bi treated as a semiconductor
# 2x2x2 grid
# Test different cartesian axes

 ndtset 6

 angdeg1  3*57.25d0
 angdeg2  3*57.25d0
 angdeg3  3*57.25d0

 rprim4   0.93264149385   0.25512726623   0.25512726623
          0.25512726623   0.93264149385   0.25512726623
          0.25512726623   0.25512726623   0.93264149385

 rprim5   0.93264149385   0.25512726623   0.25512726623
          0.25512726623   0.93264149385   0.25512726623
          0.25512726623   0.25512726623   0.93264149385

 rprim6   0.93264149385   0.25512726623   0.25512726623
          0.25512726623   0.93264149385   0.25512726623
          0.25512726623   0.25512726623   0.93264149385


#DATASET 1 : SC run with 2 kpoints
  prtden1  1
    nqpt1  0
  kptopt1  1

#DATASET 2 : ddk perturbation (only the x direction is needed,
#thanks to the use of symmetries)
 getwfk2   1
 getden2   1
   iscf2  -3
   nqpt2   1
  rfdir2   1 1 1
 rfelfd2   2

#DATASET 3 : phonon and electric field perturbations
  getddk3   2
  getwfk3   1
    nqpt3   1
  rfelfd3   3
  rfphon3   1
  tolwfr3   1.0d-12

#DATASET 4 : SC run with 2 kpoints
  prtden4  1
    nqpt4  0
  kptopt4  1

#DATASET 5 : ddk perturbation (only the x direction is needed,
#thanks to the use of symmetries)
 getwfk5   4
 getden5   4
   iscf5  -3
   nqpt5   1
  rfdir5   1 1 1
 rfelfd5   2

#DATASET 6 : phonon and electric field perturbations
  getddk6   5
  getwfk6   4
    nqpt6   1
  rfelfd6   3
  rfphon6   1
  tolwfr6   1.0d-12

#Common data
 acell 3*9.0d0
 ecut  2.0d0
 kptopt 3
 natom  2
 nband  5
 ngkpt  2 2 2
 nstep 20
 ntypat  1
 qpt    3*0.0d0
 rfatpol   1 2
 rfdir     1 1 1
 tolwfr  1.0d-16
 typat  1 1
 xred  3*0.231d0
       3*-0.231d0
 znucl 83.d0



 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosHGH_pwteter/83bi.5.hgh"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t84.out, tolnlines = 3, tolabs = 2.000e-07, tolrel = 1.100e-04, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = Unknown
#%% keywords = NC, DFPT
#%% description = 
#%%   Bi A7 structure (2 atoms per unit cell), using the HGH pseudopotential, within LDA.
#%%   Fixed cell dimensions. Treated as a semi-conductor
#%%   Test the response to atomic displacements, and electric field, without spin-orbit.
#%%   Check the invariance with respect to cartesian coordinates.
#%%   Datasets 1-3 : GS, ddk, phonon+ elfd with the trigonal axis aligned with z
#%%   Datasets 4-6 : GS, ddk, phonon+ elfd with the trigonal axis aligned with (111)
#%%
#%%   In v3.3 and previous, there was an error of sign in cart29.f, for the off-diagonal elements 
#%%   of the dielectric tensor. The present dielectric tensor gives
#%%   (z dir)    perp     5.998365  parallel  5.606745
#%%   (111 dir)  diagonal 5.867825  off-diag -0.130540
#%%   This is coherent: perp=diagonal-off-diag, para=diagonal+2*off-diag
#%%<END TEST_INFO>