# C in diamond structure. 
# Very rough 2x2x2 q-point grid; low ecut.
ndtset 6

getwfk   20      # Read GS wavefunctions from DS20_WFK
getddb   20      # Read DDB files from DS20_DDB

# Global parameters.
ecut   20
ecutsm 0.5
tolwfr 1e-16
prteliash 1

# K-mesh (must equal the one used to produce the WFK file)
ngkpt    4 4 4
nshiftk  1
shiftk   0.0 0.0 0.0

ddb_ngqpt 2 2 2  # q-mesh used to produce the DDB file (must be consistent with DDB data)


##############
# Dataset 1/2
##############
symsigma1  0
symsigma2  1
mixprec 1

# Test qcache
dvdb_qcache_mb1 -1.0
#dvdb_qcache_mb2 0.0
dvdb_qcache_mb2 1024

# Test computation of Sigma_nk(w)
prtvol 1
nfreqsp 100
freqspmax 1 eV

optdriver  7
nband     54
eph_task   4
#gw_qprange -2
tmesh 5 59 6

nkptgw   2
kptgw 
  0   0  0 
  0.5 0  0
bdgw  
  1 8
  1 8

# q-path for phonon band structure.
ph_ndivsm 20
ph_nqpath 3
ph_qpath 
  0   0   0
  0.5 0   0
  0.5 0.5 0

# phonon DOS obtained via Fourier interpolation
ph_intmeth 2          # Tetra for phonon DOS and A2F
ph_smear   0.001 eV
ph_wstep   0.0001 eV
ph_ngqpt   16 16 16   # Q-mesh for Fourier interpolatation of IFC and a2F(w)
ph_nqshift 1
ph_qshift  0 0 0 


############
# Dataset 3
############
# Interpolate DFPT potentials, produced new DVDB file with 4x4x4 q-mesh.
eph_task3 5
eph_ngqpt_fine3  4 4 4 

#############
## Dataset 4
#############
# Read previous (interpolated) DVDB file and use it to compute the QP
# corrections on a 4x4x4 q-mesh. 
eph_task4 4
getdvdb4 -1
eph_ngqpt_fine4  4 4 4 
symsigma4 1

#############
## Dataset 5
#############
# Read previous (interpolated) DVDB file, compute QP corrections on a 4x4x4 q-mesh
# with Tetrahedron method.
eph_task5 4
getdvdb5 3
eph_ngqpt_fine5  4 4 4 
symsigma5 1
eph_intmeth5 2
nfreqsp5 0

#############
## Dataset 6
#############
# Calculation with Sternheimer.
eph_task6 4
eph_stern6 1
eph_ngqpt_fine6  4 4 4 
getdvdb_filepath6 "t44o_DS20_DVDB"
getpot_filepath6 "t41o_DS1_POT"
symsigma6 1
eph_intmeth6 2
nband6     20
#nfreqsp6 0

#########
# Global
#########

# Structure 
acell 3*6.70346805
rprim 0 .5 .5 .5 0 .5 .5 .5 0
natom 2
typat 1 1
xred 3*0.0 3*0.25
ntypat  1
znucl 6

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/6c.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t41.in, t42.in, t43.in, t44.in
#%% [files]
#%% files_to_test = 
#%%   t44.out, tolnlines = 150, tolabs = 0.06, tolrel = 2.0e-1
#%% [paral_info]
#%% max_nprocs = 10
#%% [extra_info]
#%% authors = M. Giantomassi
#%% keywords = NC, DFPT, EPH
#%% description = 
#%%   Calculation of the Fan-Migdal + Debye-Waller self-energy matrix elements in Diamond.
#%%<END TEST_INFO>