# Crystalline silicon
# Multiple datasets testing TB09+GW, the cd_use_tangrid and other related variables
# This test goes also with test v6/t15 (mrgscr) and v6/t16

ndtset 3

#DATASET 1 : SCF calculation of the density

tolvrs1     1.0d-16
nstep1      15
nband1      5

#DATASET 2 : Generation of the KSS file

tolwfr2     1.0d-16
iscf2      -2
nstep2      12
nband2      18
nbdbuf2     4
getden2     1
getwfk2     1
istwfk2    *1

# DATASET 3 : Calculation of screening on 
#  a grid with custom imaginary freqs

optdriver3  3
gwcalctyp3  2
istwfk3    *1
getwfk3     2
awtr3       1
symchi3     1
inclvkb3    2

ecuteps3    1.0
nband3      12

spmeth3     1
nomegasf3   250

gw_frqre_tangrid3  1
cd_max_freq3     100 eV
cd_halfway_freq3 25 eV
nfreqre3          5
cd_customnimfrqs3 4
nfreqim3          4
cd_imfrqs3        0.1 0.5 1.0 5.0
cd_full_grid      1

# COMMON TO ALL DATASETS

ecut        6
ecutsm      0.5
ecutwfn     6
occopt      1
enunit      1

kptopt      1
ngkpt       2 2 2
nshiftk     1
shiftk      0.0 0.0 0.0

diemac      12.0

#Structure

acell     3*10.2625546
rprim       0.0  0.5  0.5
            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
  -1/8 -1/8 -1/8
   1/8  1/8  1/8

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t21.out, tolnlines = 400, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options =  -medium
#%% [paral_info]
#%% max_nprocs = 3
#%% [extra_info]
#%% authors = M. Stankovski
#%% keywords = NC, GW
#%% description = Test the cd_custom_imfrq, cd_imfrqs and cd_full_grid options
#%%<END TEST_INFO>