# Test restart of entropy calculation in DMFT
# _== Convergency and starting
# DATASET 1: LDA 
# DATASET 2: LDA+DMFT
ndtset 1
jdtset 2
getwfk 1

##### CONVERGENCE PARAMETERS
nstep1   30
nstep2   1
ecut      16 # low cutoff !
pawecutdg 30
tolvrs 1.0d-7
nband     23
occopt 3 tsmear 0.0036749 
#npulayit 30

##### PHYSICAL PARAMETERS
nspinor 1
nsppol  2
nspden  2
natom 5 ntypat 3 typat 1 2 3 3 3  ## Mixing to test robustess of etotdmft
znucl  23.0 38.0 8.0
# Sr V O*3
xred 0.00 0.00 0.00
     0.50 0.50 0.50 
     0.50 0.00 0.00 
     0.00 0.50 0.00 
     0.00 0.00 0.50 
acell   3*7.2605
rprim 1.0 0.0 0.0
      0.0 1.0 0.0
      0.0 0.0 1.0 

# == Points k and symetries
kptopt 4
kptrlatt 3 0 0 0 3 0 0 0 3 # insufficient nb of k-points.
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
istwfk *1

# == LDA+DMFT
usedmft1 0
usedmft2 1
dmftbandi 21 # t2g bands only
dmftbandf 23 # t2g bands only
dmft_nwlo 100
dmft_nwli 100000
dmft_iter 1
dmftcheck 0  
dmft_rslf 1
dmft_mxsf 0.7
dmft_dc 1
dmft_t2g 1   # special value for t2g only calculation.
# For historical purposes only, do not use outside of tests
dmft_occnd_imag 0

# == CTQMC
dmft_solv 5 # CTQMC
dmftqmc_l 50
dmftqmc_n 1.d6
dmftqmc_therm 10000

# == Entropy calculation
dmft_entropy 3
dmft_nlambda 4  # previous run (t30) was 3 -> should restart at lambda number 2

# == DFT+U
usepawu1    1
usepawu     10
dmatpuopt  1   # The density matrix: the simplest expression.
lpawu  2 -1 -1
upawu1  0.00  0.0  0.0  eV
upawu2  3.1333333333333333  0.0  0.0  eV
f4of2_sla3  0.0  0.0  0.0 
jpawu2  0.7583333333333333  0.0  0.0  eV

 pp_dirpath "$ABI_PSPDIR"
 pseudos "23v.paw, 38sr.paw, 8o.2.paw"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%%                  t31o_DS2_EntropyDMFT,  tolnlines =8, tolabs =7.0e-4, tolrel = 2e-2, fld_options=-medium ;
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = B. Amadon, J. Bieder 
#%% keywords = DMFT, CTQMC
#%% description = Test restart of entropy calculation for SrVO3 within DMFT
#%%<END TEST_INFO>