# Real space computation, testing suite, H atom
# Basis is plane-waves.
 builtintest 4

#Definition of the SCF procedure
nstep 3             # Maximal number of SCF cycles
toldfe 1.0d-8       # Tolerence on difference of energy
iscf 2              # simple mixing on potential
#SCF preconditioner
iprcel 0           # use diemix diemac et consorts
diemac 3.0         # value for molecules in empty boxes
diemix 0.4         # mixing

# Force no symetries
nsym 1
symrel   1  0  0   0  1  0   0  0  1

#Definition of the unit cell
acell 3*5
rprim  1.0  0.0  0.0
       0.0  1.0  0.0
       0.0  0.0  1.0
      
natom 1        
nband 2

#Hartree solver
icoulomb 1      # Use Poisson solver
nscforder  16    # Order of scaling used by kernel
optforces 0       # Don't compute the forces inside the SCF loop


#Definition of the k-point grid 
ngkpt  1  1  1  
nshiftk 1
shiftk 0. 0. 0.

#Definition of the atom types
ntypat 1          # There is only one type of atom
znucl 1           # The keyword "znucl" refers to the atomic number
                         

#Definition of the atoms
typat 1  # All possible atoms are type 1.
xred  0.5 0.5 0.5

# chkprim 0
#Exchange-correlation functional
ixc 1             # LDA Teter Pade parametrization

#Definition of the planewave basis set
ecut   50           # This cut-off is too low for real calculations
                    # but for the test, it is OK.
                    
                    

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosGTH_pwteter/01h.pspgth"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = t00.out, tolnlines=0, tolabs=0.0, tolrel=0.0
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = D. Caliste
#%% keywords = bigdft
#%% description = H atom within BigDFT. Very quick built-in test, to check that BigDFT is installed.
#%%<END TEST_INFO>