# ================================================================
# NiO: 2 Ni and 2 O atoms in a fcc supercell - PAW+U
#
# Test for Abinit: use of a Graphics Processing Unit
#
# Test collinear and non-collinear magnetsm
# use_gpu_cuda should be automatically set
# Low cut-off for test; too few k-points
# ================================================================

# === Datasets
ndtset 2
nsppol1 1  nspden1 2  nspinor1 1  ! antiferro-magnetic
nsppol2 1  nspden2 4  nspinor2 2 pawspnorb2 0 ! non-collinear magnetism DFT+U without spin-orbit

# === Structure and cell
natom 4 ntypat 2 typat 1 1 2 2
spinat 0 0 1   0 0 -1   0 0 0   0 0 0
znucl  28.0 8.0
xred 0 0 0
    0.0 0.0 0.5
    0.5 0.5 0.25
    0.5 0.5 0.75
acell   3*7.92
rprim 0.0 1/2 1/2
      1/2 0.0 1/2
      1.0 1.0 0.0
nband1 28  nband2 60
occopt 7  tsmear 0.015

# === SCF cycle options
nstep 15  tolvrs 1.d-7
ecut 8. pawecutdg 10.
diemix 0.5 diemixmag2 -1
wfoptalg1 14 wfoptalg2 10

# === K-points and syms
kptopt1 1  kptopt2 4
kptrlatt 2 0 0 0 2 0 0 0 2
chksymbreak 0

# === DFT+U options
usepawu 1
lpawu   2 -1        # Applied on d electrons of Nickel
upawu  0.30   0.0   # Value of U parameter
jpawu  0.0350 0.0   # Value of J parameter

usedmatpu 3         # An initial density matrix is given (below)
                    # and kept constant during 3 SCF steps
dmatpuopt 2
                    # The initial density matrix
                    # Be careful of the dimensions:
                    #  * +U is applied on d electrons: 5x5 matrixes are required
                    #  * +U is applied for 2 (nickel) atoms

                    # DATASET 1: max(nsppol,nspinor)=1
                    #            1 matrix per atom is required
dmatpawu1
     # Ni atom 1 - spin up occupations
     1.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    1.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    1.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    1.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    1.00000

     # Ni atom 2 - spin up occupations
     1.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    1.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    1.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    0.00000

                    # DATASET 2: max(nsppol,nspinor)=2
                    #            2 matrixes per atom are required
                    #
                    #            The matrixes are the same for both atoms,
                    #            and will be oriented by spinat !
dmatpawu2
     # Ni atom 1  -"integrated" spin up and spin down occupations
     1.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    1.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    1.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    1.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    1.00000

     1.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    1.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    1.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    0.00000

     # Ni atom 2 - "integrated" spin up and spin down occupations
     1.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    1.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    1.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    1.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    1.00000

     1.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    1.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    0.00000
     0.00000    0.00000    0.00000    1.00000    0.00000
     0.00000    0.00000    0.00000    0.00000    0.00000

# === Other options
prtden 0  prteig 0  prtwf 0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "28ni.paw, 8o.2.paw"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t03.out, tolnlines = 64, tolabs = 7.0e-4, tolrel = 8.5e-2
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = M. Torrent
#%% keywords = PAW, DFTU
#%% description = 
#%%   NiO - DFT+U - fcc structure
#%%   Test the use of GPU within Projector Augmented-Wave formalism.
#%%   Test ferromagnetic and non-collinear magnetism.
#%%   ABINIT v7.0: GPU is not used when nspinor=2
#%%<END TEST_INFO>