# GW band gap of diamond with bootstrap kernel in W
ndtset 10
jdtset 1 2 4 5 6 7 11 12 21 22

acell   3*3.567 angstrom
rprim   0.0 0.5 0.5
        0.5 0.0 0.5
        0.5 0.5 0.0

natom   2 
ntypat  1
typat   2*1
znucl   6
xred
0.00  0.00  0.00
0.25  0.25  0.25

ecut    54 Ry
ngkpt   3 3 3 
nshiftk 1
shiftk  0. 0. 0.
istwfk  *1
autoparal 1

# scf
occopt1 1
toldfe1 1.0d-10
nband1  8
getwfk1 0

# nscf 
iscf2   -2
getden2 -1
nband2   16
tolwfr2  1.0d-12
nstep2   30
getwfk2  0

# QSGW loop
getwfk     2  
inclvkb    2  
gwcalctyp  29  
ppmodel    0
nfreqre    6
nfreqim    4
freqremax  4
awtr       1
gwgamma   -4   # bootstrap kernel in TC-TC dielectric function
gwgamma1? -6   # bootstrap (head-only) kernel in TC-TC dielectric function
gwgamma2? -8   # rpa bootstrap kernel in TC-TC dielectric function

gwpara     2
symchi     1
symsigma   0
gw_icutcoul  7   # Gygi-Baldereschi auxiliary function

nband      16
ecutwfn    54 Ry
ecutsigx   54 Ry
ecuteps    4  Ry  
rhoqpmix   0.2

# QSGW 1st iteration
optdriver4   3
optdriver5   4
getscr5      4

# 2nd iteration
optdriver6   3
getqps6     -1
optdriver7   4
getqps7     -2
getscr7     -1

# one-shot head-only bootstrap
optdriver11  3
getqps1?     7
optdriver12  4
getscr12    -1

# one-shot rpa-type bootstrap
optdriver21  3                                                                   
getqps2?     7                                                                   
optdriver22  4                                                                   
getscr22    -1

# kpts and bands to be included
nkptgw   4
kptgw
 0.00000000E+00  0.00000000E+00  0.00000000E+00
 3.33333333E-01  0.00000000E+00  0.00000000E+00
 3.33333333E-01  3.33333333E-01  0.00000000E+00
-3.33333333E-01  3.33333333E-01  0.00000000E+00
bdgw
1 8
1 8
1 8
1 8

 pp_dirpath "$ABI_PSPDIR"
 pseudos "c.pbe.fhi"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%  t36.out,   tolnlines = 50 , tolabs = 1.0e-2, tolrel = 1.0e-2, fld_options = -ridiculous;
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors =  W. Chen
#%% keywords = NC, GW, GWGamma
#%% description = 
#%%  Diamond: GW band gap with vertex corrections in W; Gygi-Baldereschi aux function
#%%<END TEST_INFO>