# Test ABINIT --> LOBSTER converter. See description in TEST_INFO section.

ndtset 3

# valid for all datasets
ecut      6
pawecutdg 12
tolwfr 1.0d-12
nband     8
ngkpt     4 4 4
nshiftk   1
shiftk    0.0 0.0 0.0

#kptopt  3
#istwfk *1
#nshiftk 4
#shiftk  0.5 0.5 0.5
#        0.5 0.0 0.0
#        0.0 0.5 0.0
#        0.0 0.0 0.5

############################
# Dataset 1: SCF run
# Standard run with symmetries and time-reversal symmetry 
# for special k-points (istwfk)
############################
prtwf_full1 1


############################
# Dataset 2: 
# invoke ABINIT --> LOBSTER converter
# Read previous WFK in IBZ and use symmetries
# to produce new WFK in full BZ with istwfk == 1
############################
optdriver2 8
wfk_task2 "wfk_fullbz"
getwfk2   -1   # Read WKF in the IBZ

############################
# Dataset 3: read WFK of dataset 2
############################
#getden3    1
getwfk3   -1
#getwfk3    1
istwfk3   *1
kptopt3    3

# Si in diamond structure
acell 3*10.25
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
xred   0.00  0.00  0.00
       0.25  0.25  0.25
znucl 14.0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "Si-LDA.paw"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t36.out, tolnlines = 6, tolabs = 1.100e-03, tolrel = 3.000e-03;
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = M. Giantomassi
#%% keywords = PAW, LOBSTER
#%% description = 
#%%   Si in diamond structure. Test ABINIT --> LOBSTER converter. 
#%%   The first dataset performs a standard SCF run with symmetries.
#%%   The second dataset calls the converter to generate a new WFK in the 
#%%   full BZ with istwfk==1. The third dataset reads the WFK in the full BZ
#%%   and it's expected to exit after the first iteration since wavefunctions 
#%%   are already converged.
#%%<END TEST_INFO>