# Testing CTQMC options
#
# == Convergency and starting
# DATASET 1: LDA 
# DATASET 2: DMFT
ndtset 2
jdtset 1 2
prtvol    4
pawprtvol 3
getwfk -1
fftalg 112 # Needed to preserve the old behaviour.
nline2 3
nnsclo2 3


##### CONVERGENCE PARAMETERS
nstep1   30
nstep2   3
ecut      12
pawecutdg 60
tolvrs 1.0d-10
nband     20
occopt 3 tsmear 0.00173918086

##### PHYSICAL PARAMETERS
natom 1 ntypat  1 typat  1  
znucl  58.0 
xred  0.d0   0.d0   0.d0
acell   3*9.75
rprim 0.0 1/2 1/2
      1/2 0.0 1/2
      1/2 1/2 0.0

# == Points k and symetries
kptopt 4
kptrlatt 4 0 0 0 4 0 0 0 4 
nshiftk 4
shiftk 1/2 1/2 1/2
       1/2 0.0 0.0
       0.0 1/2 0.0
       0.0 0.0 1/2

# == LDA+DMFT
usedmft1 0
usedmft2 1
dmftbandi 5 
dmftbandf 20
dmft_nwlo 100
dmft_nwli 10000
dmft_iter 1
dmftcheck 0
# For historical purposes only, do not use outside of tests
dmft_occnd_imag 0

# == CTQMC
dmft_solv 5 # CTQMC
dmftqmc_seed 2
dmftqmc_l 50 
dmftqmc_n 1.d6
dmftqmc_therm 10000
# In general the correct value for dmftctqmc_basis is 1 (the default)
dmftctqmc_basis   2   # to preserve the test: 
dmftctqmc_check   0   # check calculations
dmftctqmc_correl  1   # correlations
dmftctqmc_gmove   10000  # perturbation
dmftctqmc_grnns   0   # green noise
dmftctqmc_meas    1   # modulo de mesure E
dmftctqmc_mrka    0   # markov analysis
dmftctqmc_mov     0   # movie
dmftctqmc_order   050   # perturbation

dmft_rslf 1
dmft_read_occnd 0
dmft_mxsf 0.3
dmft_dc 1


# == DFT+U
usepawu     1   # DFT+U is used.
dmatpuopt  1   # choose expression of the density matrix
lpawu   3   # U on d-orbitals of Ni, no U on oxygen
upawu1  0.00     # values in Hartree
upawu2  6 eV     # values in Hartree
jpawu  0.0000  # values in Hartree


 pp_dirpath "$ABI_PSPDIR"
 pseudos "58ce.paw"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t28.in, t29.in
#%% [files]
#%% files_to_test =
###%%                  t28.out,      tolnlines =7, tolabs =2.0e-6 , tolrel = 1.4e-05, fld_options=-medium ;
#%%                  t28.out,      tolnlines =7, tolabs =1.1e-4 , tolrel = 0.0001198, fld_options=-easy ;
#%% [shell] 
#%% post_commands = 
#%%    ww_cp t28o_DS1_WFK t29i_DS2_WFK;
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = J. Bieder, B. Amadon
#%% keywords = PAW, DMFT, CTQMC
#%% description = Test CT-QMC options only. Not realistic
#%% topics = DMFT
#%%<END TEST_INFO>