# Hydrogen diatomic molecule for tests--constrained DFT

 ndtset 4

#Constrained DFT data
 constraint_kind2   10    0  # Dataset 2 is constrained DFT for the charge on atom 1
 chrgat2           0.5  0.0
 ratsph2           1.0  1.0  # Non-overlapping spheres

 constraint_kind3   10   10  # Dataset 3 is constrained DFT for the charge on both atoms
 chrgat3           0.0  0.0  # Impose neutrality of atoms 
 ratsph3           2.0  2.0  # Overlapping spheres are treated correctly

 constraint_kind4   10   10  # Dataset 4 is constrained DFT for the charge on both atoms
 chrgat4          -0.1  0.1  # Create charge imbalance
 ratsph4           2.0  2.0  # Overlapping spheres are treated correctly


 magcon_lambda      2

#System description
 acell 15 10 10
 ntypat  2     # IMPORTANT : one needs to define two kinds of atoms, despite that both are hydrogen,
               # in order to constrain the charge for atom 1, and not to impose a constraint for atom 2 !
 znucl  1.0 1.0
 natom 2
 typat  1 2

 nband 1

 xcart    -1.1  0.0 0.0
           1.1  0.0 0.0

#Computational parameters
 tolwfr 1.0d-14
 nstep  20
 ecut 5

 pp_dirpath "$ABI_PSPDIR/PseudosTM_pwteter"
 pseudos "1h.pspnc, 1h.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t24.out, tolnlines = 2, tolabs = 2.2e-9, tolrel = 1.0e-9
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = X. Gonze
#%% references = 
#%% keywords = 
#%% description = H2 diatomic molecule, static, to check the constrained DFT implementation with constrained charges 
#%%  Constrain the charge around atom 1 to the value 0.5, then work with both atoms and larger spheres
#%%<END TEST_INFO>