# ---------------------------------------------------------------------------------------------------------
#
# NiO with 4 atoms in DMFT
# low cutoff, low number of k-points
# DMFT with hubbard I tested with self-consistency over density
#
# ---------------------------------------------------------------------------------------------------------
# -- DATASETS AND OPTIONS
ndtset 2
jdtset 1 2
fftalg 112  # Needed to preserve old behaviour
prtvol 4
pawprtvol -1
getwfk -1

##### CONVERGENCE PARAMETERS
nstep1 100
nstep 2
nline2 10
nnsclo2 5
ecut  8
# as this cutoff, test is not physical at all (filling of correlated orbitals are obviously wrong)

pawecutdg 20
tolvrs 1.0d-8
nband  30
occopt 3 tsmear 0.003675


##### PHYSICAL PARAMETERS
nsppol 2
nspden 2
natom 4 ntypat 2 typat 1 1 2 2
spinat 0 0 8  0 0  -7.99  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*7.927

##### K-POINTS
rprim 0.0 1/2 1/2
      1/2 0.0 1/2
      1.0 1.0 0.0
kptrlatt 1 0 0 0 1 0 0 0 1
istwfk 1

## == LDA+DMFT
usedmft1 0
usedmft 1
dmftbandi  9
dmftbandf 30
dmft_solv2 2
dmft_iter 2
dmft_nwli 20000
dmft_nwlo 32
dmftcheck 0
dmft_rslf 1
dmft_mxsf 0.3
# For historical purposes only, do not use outside of tests
dmft_occnd_imag 0

##### DFT+U
usepawu1    1   # DFT+U is not used.
dmatpuopt  1   # choose expression of the density matrix
lpawu   2 -1   # U on d-orbitals of Ni, no U on oxygen
upawu1  0.00  0.0   # values in Hartree
jpawu1  0.0000 0.0  # values in Hartree
upawu2  0.30  0.0   # values in Hartree
jpawu2  0.0000 0.0  # values in Hartree

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t46.out, tolnlines = 17, tolabs = 2.0e-5, tolrel = 4.0e-3, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = B. Amadon
#%% keywords = DMFT, PAW
#%% description = 
#%%   DMFT tests on Antiferromagnetic NiO (4 atoms), check DMFT loop with Hubbard I, DMFT
#%%   self-consistency and density self-consistency : computes occupations and energy.
#%%<END TEST_INFO>