# Hydrogen diatomic molecule for tests--constrained DFT

 ndtset 4

#Constrained DFT 
 constraint_kind1   1  1  
 constraint_kind2   1  0  
 constraint_kind3   1  2  
 constraint_kind4   1  3  

#Constrained DFT data
 magcon_lambda      2   
 spinat1       0.0 0.0   0.08    0.0   0.0  -0.08
 spinat2       0.0 0.0   0.08    0.0   0.0  -0.08
 spinat3       0.0 0.0   0.08    0.08  0.0  -0.08
 spinat4       0.0 0.0   0.08    0.08  0.0  -0.08

#Definition of the atomic spheres
 ratsph    1.0  1.0
 ratsm     0.05

#System description
 acell 15 10 10
 ntypat  2 
 znucl  1.0  1.0
 so_psp 0 0
 natom 2
 typat  1 2

 nspden 4  nspinor 2   # Non-collinear case
 nband 2

 xcart    -1.1  0.0 0.0
           1.1  0.0 0.0

#Computational parameters
 tolvrs 1.0d-8
 nstep  35
 ecut 5

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t27.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = X. Gonze
#%% references = 
#%% keywords = 
#%% description = H2 diatomic molecule, static, to check the constrained DFT implementation in case nspden=4
#%%   with mixed constraints (different for different atomic types), and also fixing the amplitude or the direction
#%%<END TEST_INFO>