# ---------------------------------------------------------------------------------------------------------
#
# NiO in DMFT
# low cutoff, low number of k-points
# DMFT with static solver, and hubbard I tested without self-consistency over density
#
# ---------------------------------------------------------------------------------------------------------
# -- DATASETS AND OPTIONS
ndtset 5
jdtset 1 2 3 4 5
prtvol 4
pawprtvol -1
getwfk -1
getwfk4 -3
getwfk5 -4

##### CONVERGENCE PARAMETERS
nstep1 30
nstep 1
nline 5
nnsclo 5
ecut 8
# as this cutoff, test is not physical at all (filling of correlated orbitals are obviously wrong)

pawecutdg 32
tolvrs 1.0d-8
nband  15
occopt 3 tsmear 0.003675


##### PHYSICAL PARAMETERS
nsppol 2
nspden 2
natom 2 ntypat 2 typat 1 2
znucl  28.0 8.0
xred  0   0   0
    1/2 1/2 1/2
rprim 0.0 1/2 1/2
      1/2 0.0 1/2
      1/2 1/2 0.0
acell 3*7.927
spinat 0 0 2 0 0 0

##### K-POINTS
kptopt 1
kptrlatt 1 0 0 0 1 0 0 0 1
istwfk 1

## == LDA+DMFT
usedmft1 0
usedmft 1
dmftbandi  1
dmftbandf 15
dmft_solv2 0   # DMFT without solver (used here with U=0).
dmft_solv3 1   # DMFT with DFT+U solver (Projectors renormalized).
dmft_solv4 -1  # DMFT with DFT+U solver (without renormalization: testing purpose).
dmft_solv5 2   # DMFT with Hubbard one solver
dmft_iter 1
dmft_nwli 20000
dmft_nwlo 32
dmftcheck3 1
dmft_rslf 1
dmft_read_occnd 0
dmft_tollc 0.000001
dmft_mxsf 0.3
dmft_dc 1
# 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  0.00  0.0   # values in Hartree
jpawu2  0.0000 0.0  # values in Hartree
upawu3  0.30  0.0   # values in Hartree
jpawu3  0.0350 0.0  # values in Hartree
upawu4  0.30  0.0   # values in Hartree
jpawu4  0.0350 0.0  # values in Hartree
upawu5  0.30  0.0   # values in Hartree
jpawu5  0.0000 0.0  # values in Hartree
usedmatpu1 5
dmatpawu
    1.0 0.0 0.0 0.0 0.0
    0.0 1.0 0.0 0.0 0.0
    0.0 0.0 1.0 0.0 0.0
    0.0 0.0 0.0 1.0 0.0
    0.0 0.0 0.0 0.0 1.0

    1.0 0.0 0.0 0.0 0.0
    0.0 1.0 0.0 0.0 0.0
    0.0 0.0 0.0 0.0 0.0
    0.0 0.0 0.0 1.0 0.0
    0.0 0.0 0.0 0.0 0.0


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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% exclude_builders = .*_intel_19.[01]_.*
#%% [files]
#%% files_to_test = 
#%%   t45.out, tolnlines = 61, tolabs = 1.0e-5, tolrel = 1.0e-3, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = B. Amadon
#%% keywords = DMFT, PAW
#%% description = 
#%%   DMFT tests on ferromagnetic NiO (2 atoms), check DMFT for several
#%%   values of dmft_solv : computes occupations and energy.
#%%<END TEST_INFO>