#################################################################
# Automatic test for ABINIT:                                    #
#    Test of constrained DFT in the PAW case, collinear         #
#    BCC iron, ferromagnetic, GGA, PAW                  XG 2020 #
#################################################################

! At present, does not work when the charge is imposed ?!?
  ndtset 5
! ndtset 3

! Spin variables
  nsppol 2

! First dataset is unconstrained calculation
  constraint_kind1  0 0
  spinat1           0 0 2.28     0 0 2.28  ! Unconstrained calculation, so this is only for the initialisation
  
! Second dataset is constrained calculation for magnetic moment, symmetric
  constraint_kind2  1 1
  spinat2           0 0 2.28     0 0 2.28  ! By contrast, now this is for the constraint.

! Third dataset is constrained calculation for magnetic moment, assymmetric
  constraint_kind3  1 1
  spinat3           0 0 2.25     0 0 2.30

!At present, does not work when the charge is imposed ?!?

! Fourth dataset is constrained calculation for charge, assymmetric
  constraint_kind4  10 10
  spinat4           0 0 2.28     0 0 2.28  ! No constraint on the magnetisation, so initialisation only 
  chrgat4           1.68 1.80

! Fifth dataset is constrained calculation for charge and magnetic moment, assymmetric
  constraint_kind5  11 11
  spinat5           0 0 2.25     0 0 2.30
  chrgat5           1.68 1.80

#########################
# Common input parameters
  ! Unit cell
    acell   3*5.42
    ntypat 1  natom 2  typat 2*1
    znucl 26
    xred    0   0   0
            0.5 0.5 0.5
    chkprim 0

  ! K-points and occupations
    kptopt 1
    ngkpt 4 4 4   ! 6 6 6 is more realistic
    nshiftk 1
    shiftk 1/2 1/2 1/2
    occopt 7
    tsmear  0.008
    nband 24

  ! Definition of the spheres
    ratsph 2*2.1
    ratsm 0.05
    magcon_lambda 0.2

  ! Convergence parameters
    iscf 7
    ecut 10   ! 12 is more realistic
    pawecutdg 30.
    tolvrs 1.d-9
    nstep 50
    nstep3 24 # For portability reasons
    nstep5 48 # For portability reasons


 pp_dirpath "$ABI_PSPDIR"
 pseudos "26fe.paw"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t02.out, tolnlines = 30, tolabs = 2.0e+03, tolrel = 1.1 , fld_options= -ridiculous;
#%% [paral_info]
#%% max_nprocs = 28
#%% [extra_info]
#%% authors = X. Gonze
#%% keywords = PAW, ConstrainedDFT
#%% description = 
#%%   BCC iron, ferromagnetic, GGA, PAW. 
#%%   Test constrained DFT in the PAW + collinear spin case.
#%%   In dataset 1, unconstrained calculation, the atomic spin on atom 1 and 2 is 2.291834
#%%   In dataset 2, symmetric constrained calculation, the atomic spin on atoms 1 and 2 is 2.280003 
#%%     with very minor deviation from the target 2.28
#%%   In dataset 2, unsymmetric constrained calculation, the atomic spin on atoms 1 and 2 are 2.250002 and 2.299998  
#%%     with very minor deviations from the targets 2.28 and 2.30
#%%   At present the test does not work with the constraints on the charge.
#%% topics = PAW, ConstrainedDFT
#%%<END TEST_INFO>