# Hybrid functional calculation for C in the diamond structure.
# The fraction of Fock exchange in HSE06 is adjusted by `hyb_mixing_sr'.
# Dataset 1: ground state calculation with WFK output
# Dataset 2: calculation of the one-shot HSE using the default mixing.
# Dataset 3: calculation of the one-shot HSE with a varied mixing parameter.
#
ndtset   3
gwpara   2
enunit   1
gw_qprange -14  # Compute correction for all the bands 
symsigma 0

# Dataset1: usual self-consistent ground-state calculation
# Definition of the k-point grid
ngkpt     4 4 4
nshiftk   1
shiftk   0.0 0.0 0.0  # This grid contains the Gamma point
tolvrs   1.0d-15
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
gwcalctyp   25
 ixc_sigma  -428

# Dataset2: Calculation of the HSE06 with the default mixing (0.25).
optdriver2  4 

# Dataset3: Calculation with the Fock mixing of 0.35.
optdriver3  4
hyb_mixing_sr3  0.35      # To define the fraction of Fock exchange in HSE


# 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 = 
#%%   t43.out, tolnlines=   10,   tolabs=  1.5e-3,      tolrel= 1.0e-4, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 6
#%% [extra_info]
#%% authors = W. Chen, F. Bruneval
#%% keywords = GW
#%% description = 
#%%   Diamond: hybrid functional calculation HSE with the GW code.
#%%   The Fock exchange mixing parameter is tunable.
#%%<END TEST_INFO>