# Test a dihydrogen molecule with BigDFT
# Compute forces in addition to ground state.

 nstep 20

 acell 3*10
 ecut 10
 kptopt 0
 kpt   0 0 0
 istwfk 1
 natom  5
 nband 4
 nkpt  1
 nsym  1
 ntypat  2
 rprim   1 0 0  0 1 0  0 0 1
 symrel  1 0 0  0 1 0  0 0 1
 toldfe 1.0d-6
 typat  1 2 2 2 2
 xcart  5.00 5.00 5.00
        6.62 6.62 6.62
        3.38 3.38 6.62
        3.38 6.62 3.38
        6.62 3.38 3.38
 znucl 14 1

 usewvl 1
 iscf 0
 optstress 0
 wvl_hgrid 0.5
 icoulomb 1
 nscforder 14
 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 = 
#%%   t04.out, tolnlines = 0, tolabs = 1.510e-10, tolrel = 5.338e-09
#%% psp_files = 14si.pspgth, 01h.pspgth
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = D. Caliste
#%% keywords = 
#%% description = 
#%%   SiH4 molecule with default parameters. This routine tests the program with several different atoms.
#%% topics = Wavelets
#%%<END TEST_INFO>
