# Test a dihydrogen molecule with BigDFT
# Almost all values are default.

 nstep 20
 ntime 20
 ionmov 2

 acell 3*7
 ecut 10
 kptopt 0
 kpt   0 0 0
 istwfk 1
 natom  2
 nband 1
 nkpt  1
 nsym  1
 ntypat  1
 rprim   1 0 0  0 1 0  0 0 1
 symrel  1 0 0  0 1 0  0 0 1
 tolwfr 1.0d-4
 typat  1 1
 xcart  3.0 3.5 3.5
        4.0 3.5 3.5
 znucl 1 1

 usewvl 1
 iscf 0
 optforces 1
 optcell 0
 optstress 0
 wvl_hgrid 0.5
 icoulomb 1
 nscforder 14
 nwfshist 6
 wvl_nprccg 5
 wvl_bigdft_comp 1 #to follow the BigDFT workflow

# Avoid print densities, wavefunctions and eigenvalues
 prteig 0
 prtden 0
 prtwf  0

## 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 = 
#%%   t10.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% psp_files = 01h.pspgth
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = D. Caliste
#%% keywords = 
#%% description = 
#%%   H2 molecule with geometry optimisation using BFGS (test the reformating part of the code).
#%% topics = Wavelets
#%%<END TEST_INFO>
