# Crystalline silicon
ndtset 4

gwpara  2

# Definition of the unit cell: fcc
acell 3*10.217         # This is equivalent to   10.217 10.217 10.217
rprim  0.0  0.5  0.5   # FCC primitive vectors (to be scaled by acell)
       0.5  0.0  0.5
       0.5  0.5  0.0

# Definition of the atom types
ntypat 1           # There is only one type of atom
znucl 14         # The keyword "zatnum" refers to the atomic number of the
                  # possible type(s) of atom. The pseudopotential(s)
                  # mentioned in the "files" file must correspond
                  # to the type(s) of atom. Here, the only type is Silicon.

# Definition of the atoms
natom 2           # There are two atoms
typat 1 1          # They both are of type 1, that is, Silicon.
xred              # Reduced coordinate of atoms
   0.0  0.0  0.0
   0.25 0.25 0.25

# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
ecut 8         # Maximal kinetic energy cut-off, in Hartree
ecutwfn 8
ecuteps 4

istwfk *1
nstep  500     # Maximal number of SCF cycles
diemac 12.0

# Dataset1: self-consistent calculation
# Definition of the k-point grid
kptopt 1          # Option for the automatic generation of k points,
ngkpt1  4 4 4
nshiftk1 4
shiftk1  0.5 0.5 0.5  # These shifts will be the same for all grids
        0.5 0.0 0.0
        0.0 0.5 0.0
        0.0 0.0 0.5
nband 14
nbdbuf 2

ngkpt 2 2 2
nshiftk 1
shiftk 0 0 0

# Definition of the SCF procedure
tolvrs1  1.0d-16
prtden1 1
nband1 10
nbdbuf1 4

# Dataset2: definition of parameters for the calculation of the kss file
iscf2    -2 # non self-consistency, read previous density file
getden2  -1
tolwfr2  1.0d-28  # it is not important as later there is a diago

# Dataset3: creation of the screening (eps^-1) matrix
optdriver3 3
inclvkb3  2
awtr3     1
symchi3   1
getwfk3  2
nband3   15
nfreqre3  1
nfreqim3  0

# Dataset 4 BSE equation with direct diagonalization (only resonant + W + v)
optdriver4 99
getwfk4  2
getscr4  3
getbsreso4 4
getbseig4 4

inclvkb4  2
bs_algorithm4      1      # Direct diago
bs_nstates4        0      # Full diagonalization.
bs_exchange_term4  1      # Include local fields
bs_coulomb_term4   11     # Use full W_GG read from the SCR file.
bs_calctype4       1      # Use KS energies and orbitals to construct L0
mbpt_sciss4          0.8 eV
bs_coupling4       0      # No coupling (default)

bs_loband4         2  
nband4   8
bs_freq_mesh4      0 10.0 0.01 eV

zcut 0.000001 eV
ixc 7


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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [shell]
#%% pre_commands = iw_cp test_EP.nc test_EP.nc
#%% [files]
#%% files_to_test = 
#%%  t50.out,               tolnlines = 20 , tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options =  -ridiculous;
#%%  t50o_DS4_T0001_EXC_MDF,  tolnlines = 800, tolabs = 2.2e-1, tolrel = 3.0e-1, fld_options =  -ridiculous;
#%%  t50o_DS4_T0005_EXC_MDF,  tolnlines = 800, tolabs = 1.5e-1, tolrel = 2.0e-1, fld_options =  -ridiculous;
#%%  t50o_DS4_T0010_EXC_MDF,  tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options =  -ridiculous;
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Y. Gillet
#%% keywords = NC, GW, BSE
#%% description = 
#%%   Silicon: Solution of the Bethe-Salpeter equation (BSE) with temperature-dependent renormalization
#%%   WARNING: This feature is still under testing, files and variables could change in the next versions
#%%<END TEST_INFO>