# Crystalline silicon calculation of the GW corrections.
# Using spectral method for W and Contour Deformation for Sigma.
# Dataset 1,2 ground state calculation and of the kss file for 16 k-points in IBZ
# Dataset 3:  calculation of the screening with spectral method (15 real frequencies, 5 purely imaginary)
# Dataset 4:  calculation of the Self-Energy matrix elements with contour deformation.
#

ndtset      3
gwpara      2
gwcalctyp   2  # CD method
inclvkb     0

ecut      12.0
#ecutwfn    5.0
ecutwfn    12.0
ecutsigx   3.0
ecuteps    3.0

# Definition of parameters for the calculation of the KSS file
nband1      55       # Number of (occ and empty) bands to be computed
nbdbuf1     5
#tolvrs     1.0d-10
tolwfr1     1.0d-10

# Calculation of the screening (epsilon^-1 matrix) with spectral method
optdriver2  3        # Screening calculation
getwfk2     1
symchi2     1
awtr2       1

spmeth2      1        # Use Hilbert transform : Im chi0 --> chi0.
nomegasf2   250       # Number of points for Imchi0 (should be subject of convergence tests,
                      # as the frequency step should be small enough to describe the behaviour of
                      # the delta function
                      # Caveat: An additional large matrix of shape (npwesp,ecuteps,nomegasf)
                      # will be allocated to store Im chi0. Memory saving can be obtained
                      # only if the SCR calculation is parallelized over bands i.e gwpara==2
nband2      25
nfreqre2     15
nfreqim2     5
freqremax2   25 eV
freqremin2   0 eV

# Calculation of the Self-Energy matrix elements (GW corrections)
optdriver3  4        # Self-Energy calculation
symsigma3   1
getwfk3     1
getscr3     2
nband3      25
gw_icutcoul3  3          # old deprecated value of icutcoul, only used for legacy

# Data common to the three different datasets
# Definition of the unit cell: fcc
acell  3*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
znucl 14

# Definition of the atoms
natom 2
typat  1 1
xred
      0.0  0.0  0.0
      0.25 0.25 0.25

# Definition of the k-point grid
ngkpt   6 6 6
nshiftk 1
shiftk
        0.0 0.0 0.0
#        0.5 0.5 0.5
#        0.5 0.0 0.0
#        0.0 0.5 0.0
#        0.0 0.0 0.5

istwfk  16*1         # This is mandatory in all the GW steps.

# Definition of the SCF procedure
nstep   500       # Maximal number of SCF cycles
diemac  12.0

nkptgw 3
kptgw
    0.00000000E+00  0.00000000E+00  0.00000000E+00
    5.00000000E-01  5.00000000E-01  0.00000000E+00
    5.00000000E-01  0.00000000E+00  0.00000000E+00
    #3.33333333E-01  0.00000000E+00  0.00000000E+00
    #3.33333333E-01  3.33333333E-01  0.00000000E+00

bdgw
    1  7    # Enclose all the degenerate states.
    1  6
    1  7
    #1  8
    #1  8

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t71.out, tolnlines = 15, tolabs = 1.100e-03, tolrel = 3.000e-01, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 16
#%% [extra_info]
#%% authors = M. Giantomassi
#%% keywords = NC, GW
#%% description = 
#%%   Silicon
#%%   One-shot GW with contour deformation. Hilbert transform is used to calculate
#%%   the irreducible polarizability starting from the imaginary part. The delta distribution
#%%   is approximated by means of a triangular function as in PRB 74, 035101 (2006).
#%%<END TEST_INFO>