# Hydrogen diatomic molecule. acell much too small.
# Multidataset testing : geometry optimisation in
# two parts (test the output of the HIST.nc file, restartxf == -1),
# then use getxcart and getwfk, and increase the number of bands
# as well as ecut for a fixed geometry calculation.

# DATASET configuration
#----------------------
 ndtset 3
 restartxf -1

# dataset 1
 ecut1   12
 ionmov1  2
 nband1   1
 ntime1   2

# dataset 2
 ecut2   12
 ionmov2  2
 nband2   1
 ntime2   3

# dataset 3
 ecut3   15
 ionmov3  0
 nband3   3
 ntime    5

# Atomic Structure
#-----------------
 acell  7 5 5
 natom  2
 ntypat  1
 rprim 1 0 0
       0 1 0
       0 0 1
 typat  2*1
 xangst -0.385  0 0
         0.385  0 0
 znucl  1.0

# Structure Optimization
#-----------------------
 tolmxf 5.0d-5

# Other variables
#----------------
 kptopt 0
 nkpt  1
 kptnrm  4
 kpt  1 1 1
 wtk  1
 diemac 1.0d0
 diemix 0.5d0
 densfor_pred 1
 nline 3
 nstep 7
 nsym 8
 occopt 1
 symrel  1  0  0   0  1  0   0  0  1
        -1  0  0   0  1  0   0  0  1
         1  0  0   0 -1  0   0  0  1
        -1  0  0   0 -1  0   0  0  1
         1  0  0   0  1  0   0  0 -1
        -1  0  0   0  1  0   0  0 -1
         1  0  0   0 -1  0   0  0 -1
        -1  0  0   0 -1  0   0  0 -1
 tnons 24*0
 toldff 5.0d-6
 getxcart -1
 getwfk -1


## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%  t75.out, tolnlines = 0, tolabs = 3.811e-12, tolrel = 5.000e-08
#%% psp_files = 1h.pspnc
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = 
#%% authors = Unknown
#%% description = 
#%%   Same as test 66, H2 molecule with 1 k points, but uses the restartxf=-1 option
#%%   to test the output of the HIST.nc file. Note that HIST.nc is not read since 
#%%   one should introduce a getrestartxf variable.
#%%<END TEST_INFO>
