# Hydrogen diatomic molecule for tests--constrained DFT

 ndtset 5

#Constrained DFT 
 constraint_kind2   1   # Dataset 2 is constrained DFT for the collinear magnetization
 constraint_kind3  11   # Dataset 3 is constrained DFT for the collinear magnetization and charge
 constraint_kind4   3   # Dataset 4 is constrained DFT for the collinear magnetization amplitude
 constraint_kind5   2   # Dataset 5 is constrained DFT for the collinear magnetization direction (actually not useful !)

#Constrained DFT data
 magcon_lambda      2   
 spinat       0.0 0.0   0.08
              0.0 0.0  -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 
 natom 2
 typat  2*1 

 nsppol 1    nspden 2  # Antiferromagnetic case
 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"
 pseudos "PseudosTM_pwteter/1h.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t25.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=2
#%%  DS2 Constrain the collinear magnetization around atom 1 to be +0.08 and around atom 2 to be -0.08
#%%  DS3 Constrain the collinear magnetization around atom 1 to be +0.08 and around atom 2 to be -0.08, and the total charge of both to be 0.69.
#%%  DS4 Constrain the collinear magnetization amplitude around atom 1 to be +0.08 and around atom 2 to be -0.08. Same result as DS2.
#%%<END TEST_INFO>