# Calculation of e-ph coupling matrix elements
ndtset 4

# Dataset 1
iscf1     -2
getden1   20         # Read density from DS20_DEN

# Dataset 2
iscf2 -2
getden2   20         # Read density from DS20_DEN
nqpt2 1
qpt2  0.25 0 0

# Dataset 3 (produces GKK.nc file)
optdriver3 7
prtphdos3 0
eph_task3 2
nqpt3 1
qpt3  0.25 0 0
getwfk3    1         # Read GS wavefunctions from DS1_WFK
getwfq3    2         # Read GS wavefunctions from DS2_WFQ
getddb3   20         # Read DDB files from DS20_DDB
ddb_ngqpt3 4 4 4     # q-mesh used to produce the DDB file (must be consistent with DDB data)
ddb_shiftq3 3*0.0d0  # q-shift of the DDB

# Dataset 4 (produces GKQ.nc file)
optdriver4 7
eph_task4 -2
nqpt4 1
qpt4  0.25 0 0
getwfk4    1         # Read GS wavefunctions from DS1_WFK
getwfq4    2         # Read GS wavefunctions from DS2_WFQ
getddb4   20         # Read DDB files from DS20_DDB
ddb_ngqpt4 4 4 4     # q-mesh used to produce the DDB file (must be consistent with DDB data)

# Common data
ecut    6.0
nband   5
tolwfr  1.0d-14
istwfk *1

# K-point sampling 
ngkpt   2 2 2
kptopt  3
nshiftk 1
shiftk  0.0 0.0 0.0
occopt  7
tsmear  0.04 # include metallic occupation function with a small smearing

# Geometry
acell 3*7.5
rprim
  0.0 0.5 0.5
  0.5 0.0 0.5
  0.5 0.5 0.0

natom  1
typat  1
xred   0.00 0.00 0.00
ntypat 1
znucl  13

 pp_dirpath "$ABI_PSPDIR"
 pseudos "Al-psval.psp8"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t85.in, t86.in, t87.in, t88.in, t89.in
#%% [files]
#%% files_to_test = 
#%%   t89.out, tolnlines= 100, tolabs=5.000e-02, tolrel=5.0e-02, fld_options= -easy;
#%% [paral_info]
#%% max_nprocs = 8
#%% [extra_info]
#%% authors = G. Antonius
#%% keywords = NC, DFPT, EPH
#%% description = 
#%%    Calculation of e-ph coupling matrix elements
#%%    and output of the GKK and GKQ files.
#%% topics = ElPhonInt
#%%<END TEST_INFO>