# ================================================================
# NiO: 2 Ni and 2 O atoms in a fcc supercell - PAW+U - antiferro
# Low cut-off for test; too few k-points
#
# Test for Abinit: use of a Graphics Processing Unit
#
# Test MPI+GPU
# ================================================================

# === GPU parameters
use_gpu_cuda 1
gpu_devices 0 3 1 2 -1  ! Select GPU cards one the node
gpu_linalg_limit 0      ! Force linear algebra on GPU (for testing purpose)

# === 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
nband 28
occopt 7  tsmear 0.015
nsppol 1  nspden 2  ! antiferro-magnetic

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

# === K-points and syms
kptopt 1
kptrlatt 3 0 0 0 3 0 0 0 3
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
dmatpawu
     # 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

# === 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 = t05.out, tolnlines = 50, tolabs = 5.e-4, tolrel = 6.e-2
#%% [paral_info]
#%% nprocs_to_test = 1,2,4
#%% max_nprocs = 4
#%% [NCPU_1]
#%% files_to_test = t05_MPI1.out, tolnlines = 50, tolabs = 5.e-4, tolrel = 8.e-2
#%% [NCPU_2]
#%% files_to_test = t05_MPI2.out, tolnlines = 50, tolabs = 5.e-4, tolrel = 8.e-2
#%% [NCPU_4]
#%% files_to_test = t05_MPI4.out, tolnlines = 50, tolabs = 5.e-4, tolrel = 8.e-2
#%% [extra_info]
#%% authors = M. Torrent
#%% keywords = PAW, DFTU
#%% description = 
#%%   NiO - DFT+U - fcc structure - anitferro - PAW
#%%   Test the use of MPI+GPU
#%%<END TEST_INFO>