#
#  the sequence of datasets makes the ground states and
#   all of the explicit perturbations of the single
#   Al atom in all directions, for the irreducible
#   qpoints in a 2x2x2 grid.
#
ndtset 10

#
# DATASET 1 : make ground state wavefunctions and density
#
nline1   8         # This is to expedite the convergence of higher-lying bands
tolwfr1  1.0d-14
nqpt1    0         # remove default
getwfk1  0         # remove default
rfphon1  0         # remove default
kptopt1  1

#
#defaults for all phonon runs
#
prepgkk 1     # flag to calculate all perturbations for el-phon calculations
use_nonscf_gkk 0 # enforce old default and scf-calculate all perturbations
nqpt 1        # 1 qpoint at a time
tolvrs 1.e-5  # tolerance on 2DTE convergence: potential^(1) is what we need
getwfk 1      # all other DS get wf from DS1
rfatpol 1 1   # all atoms are perturbed
rfdir 1 1 1   # all directions of perturbation
rfphon 1
# the following is a placeholder - should generate files for self-consistent
# phonon run. For the moment they are actually generated by anaddb in tests
# 88-69

qpt2   0.0 0.0 0.0 #  qpoint Gamma
qpt3   0.5 0.0 0.0 #  qpoint 1/2 0 0
qpt4   0.5 0.5 0.0 #  qpoint X= 1/2 1/2 0

# DS5 get ddk
rfphon5   0             # no phonons here
rfelfd5   2             # Activate the calculation of the d/dk perturbation
   qpt5   0.0 0.0 0.0   # This is a calculation at the Gamma point
  iscf5  -3             # The d/dk perturbation must be treated non SC-ly
tolwfr5   1.0d-14       # Must use tolwfr for non-self-consistent calculations

# WF on full BZ
tolwfr6      1.0d-14
prtwf6       1
getwfk6      1
nstep6       1
nline6       1
nqpt6        0
rfphon6      0

# Compute the GKK correctly (no jauge problem)
# This step is very quick as NSCF+nstep 1
qpt7         0.0 0.0 0.0
prtgkk7      1
iscf7       -2
tolwfr7      1.0d-14
nstep7       1
nline7       1
getwfk7      6
get1den7     2
qpt8         0.5 0.0 0.0
prtgkk8      1
iscf8       -2
tolwfr8      1.0d-14
nstep8       1
nline8       1
getwfk8      6
get1den8     3
qpt9         0.5 0.5 0.0
prtgkk9      1
iscf9       -2
tolwfr9      1.0d-14
nstep9       1
nline9       1
getwfk9      6
get1den9     4

# DS12 get the correct ddk
prtgkk10     1
rfphon10     0             # no phonons here
rfelfd10     2             # Activate the calculation of the d/dk perturbation
qpt10        0.0 0.0 0.0   # This is a calculation at the Gamma point
iscf10      -3             # The d/dk perturbation must be treated non SC-ly
tolwfr10     1.0d-14       # Must use tolwfr for non-self-consistent calculations
nstep10      1
nline10      1
getwfk10     6
get1den10    5

# The kpoint grid is minimalistic to keep the calculation manageable.
ngkpt        4 4 4
kptopt       3

# As the kinetic energy cutoff
ecut         4.0

# Use a centered grid for the kpoints
nshiftk      1
shiftk       0.0 0.0 0.0

#
#  Common data
#

acell        3*7.5
rprim
 0.0 0.5 0.5
 0.5 0.0 0.5
 0.5 0.5 0.0

nband        10

#  include metallic occupation function with a small smearing
occopt       7
tsmear       0.001
natom        1
typat        1
xred         0.00 0.00 0.00
nstep        800
ntypat       1
znucl        13

 pp_dirpath "$ABI_PSPDIR"
 pseudos "13al.981214.fhi"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t85.in, t86.in, t87.in, t88.in, t89.in, t90.in, t91.in, t92.in, t93.in, t94.in, t95.in
#%% [files]
#%% files_to_test = t85.out, tolnlines= 56, tolabs=  3.000e-02, tolrel=  6.000e-03, fld_options=-easy
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = Unknown
#%% keywords = NC, DFPT, DDK
#%% description = 
#%%   FCC Aluminium - get phonons and ddk in preparation for an electron-phonon coupling run.
#%%   a few extra features are used compared to the tutorial.
#%%<END TEST_INFO>