# LiH molecule. Use spatial chemical potential to orient the molecule.
#

ndtset 12
udtset 2 6
prtvol 10 # This is to print the components of the gradients of the energy with respect to reduced coords

#Test the following chemical potential : in the relevant zone, the potential in linear,
# pulling the Li towards -z, and pushing the H towards +z.
chempot   -0.2 -0.01 0.05  #This is for the Li atom, defines the chemical potential at zred=-0.2
           0.2  0.01 0.05  #This is for the Li atom, defines the chemical potential at zred= 0.2

#         -0.2  0.01 -0.05  #This is for the H atom, defines the chemical potential at zred=-0.2
#          0.2 -0.01 -0.05  #This is for the H atom, defines the chemical potential at zred= 0.2

          *0.0


#For the dataset 11 to 16, no chemical potential. Consider the molecule aligned with x.
nzchempot1?      0
nzchempot2?      2

#For the other data sets, turn on the chemical potential. Start with molecule aligned with z,
# the molecule is slightly stretched.

xcart?1   -1.5 0.0 0.0
           1.5 0.0 0.0

xcart?2   -1.5 0.0 1.0
           1.5 0.0 1.0

xcart?3   -1.5 0.0 2.0
           1.5 0.0 2.0

xcart?4   -1.5 0.0 3.0
           1.5 0.0 3.0

xcart?5   -1.5 0.0 4.0
           1.5 0.0 4.0

xcart?6   -1.5 0.0 5.0
           1.5 0.0 5.0
chksymbreak 0


# Common data
nband   2

acell  10 10 10

ecut      10.0 

natom     2
znucl     3 1  
ntypat    2
typat     1 2

ngkpt     1 1 1

ionmov  0
ntime   5
tolrff  1.d-2

diemac    1.0    diemix 0.5d0
nstep 10


 pp_dirpath "$ABI_PSPDIR/PseudosHGH_pwteter"
 pseudos "3li.1.hgh, 1h.1.hgh"
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t30.out, tolnlines=   0,   tolabs=  0.0,      tolrel= 0.0, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = X. Gonze 
#%% description = 
#%%    LiH molecule
#%%    test the use of spatial chemical potential. The molecule starts aligned along the x direction,
#%%    while the Li chemical potential pulls the Li nucleus.
#%%    The z coordinate of the molecule is changed from 0 to 5 Bohr.
#%%    There is a linear part to the chemical potential. 
#%%    The energy and force should be the same in datasets 11 to 15 (without chemical potentiel).
#%%    One sees that this is not completely the case.
#%%    The force along z vanishes in these cases, because the translational invariance is imposed by ABINIT.
#%%    In datasets 21 to 23, the energy should increase linearly, and the force along z should be non-zero and constant.
#%%    Small fluctuations are observed.
#%%    Dataset 24 and 25 corresponds to the cubic part of the chemical potential.
#%%    Dataset 26 places the molecule at a symmetric value of z. The total energy should be the same as with dataset 11, 16, or 21.
#%%<END TEST_INFO>