# hybrid functional calculation for C in the diamond structure
# with a perturbative approach
# Dataset 1: ground state calculation with WFK output
# Dataset 2: calculation of the HSE06 band gap
# Dataset 3: calculation of the PBE0  band gap
# Dataset 4: calculation of the B3LYP band gap
#
ndtset   4
gwpara   2
enunit   1

# Dataset1: usual self-consistent ground-state calculation
# Definition of the k-point grid
ngkpt     4 4 4
nshiftk   4
shiftk   0.0 0.0 0.0  # This grid contains the Gamma point
         0.0 0.5 0.5
         0.5 0.0 0.5
         0.5 0.5 0.0
tolvrs   1.0d-10
nband       8
istwfk     *1           # Option needed for Gamma


# Common to all hybrid calculations
getwfk1     0
getwfk      1        # Obtain WFK file from previous dataset
ecutwfn     11.5     # Planewaves to be used to represent the wavefunctions
ecutsigx    11.5     # Planewaves to be used to represent the exchange operator
nkptgw      1           
bdgw        1  8  
kptgw       0.0 0.0 0.0
symsigma    1

# Dataset2: Calculation of the HSE06 band gap
optdriver2  4 
gwcalctyp2  15
ixc_sigma2  -428  # HSE06

# Dataset3: Calculation of the PBE0  band gap
optdriver3  4
gwcalctyp3  15
ixc_sigma3  -406  # PBE0 

# Dataset4: Calculation of the B3LYP band gap
optdriver4  4
gwcalctyp4  15
ixc_sigma4  -402  # B3LYP


# Definition of the unit cell: fcc
acell 3*6.7406530878521345  #Same parameters as Shiskin
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
znucl   6

# Definition of the atoms
natom 2           # There are two atoms
typat  1 1
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 12.0          # Maximal kinetic energy cut-off, in Hartree

# Definition of the SCF procedure
nstep   250        # Maximal number of SCF cycles
diemac  12.0      # Although this is not mandatory, it is worth to
                  # precondition the SCF cycle. The model dielectric
                  # function used as the standard preconditioner
                  # is described in the "dielng" input variable section.
                  # Here, we follow the prescription for bulk silicon.


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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t41.out, tolnlines = 18, tolabs = 1.1e-3, tolrel = 3.0e-3, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 19
#%% [extra_info]
#%% authors = F. Bruneval
#%% keywords = GW
#%% description = 
#%%  Diamond: hybrid functional calculation with the GW code
#%%  Perturbative approach to the HSE06, PBE0, and B3LYP band gaps
#%%  HSE06 and PBE0 tests temporarily disabled, waiting for the next version of the libxc)
#%%<END TEST_INFO>