# Hydrogen diatomic molecule for tests--constrained DFT

 ndtset 6
 udtset 3 2

#Constrained DFT 
 constraint_kind?1   1   # Dataset 11 and 21 are constrained DFT for the magnetization
 constraint_kind?2  11   # Dataset 12 and 22 are constrained DFT for the magnetization and charge

#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    0.08  0.0  -0.08
 spinat3?       0.0 0.0   0.08    0.0   0.08 -0.08
 chrgat      2*0.69 

#Definition of the atomic spheres
 ratsph    1.0  1.0
 ratsm     0.05

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

 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"
 pseudos "PseudosTM_pwteter/1h.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t26.out, tolnlines = 1, tolabs = 6.000e-08, tolrel = 5.000e-08, fld_options = -medium
#%% [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
#%%  Check jointly the charge and vector magnetization constraints, with differing vector orientations.
#%%<END TEST_INFO>