# CO molecule test the getwfk in ETSF
# Application to the hgrid convergence.

#Definition of the SCF procedure
nstep 2          # unrealistic value, only used for tests
tolwfr 1.0d-4    # Tolerence on gradient norm, physical value
nwfshist 8       # Wavefunction DIIS
iscf 0           # Mixing value for wavelets

# Force symetries
nsym 1
symrel   1  0  0   0  1  0   0  0  1

#Definition of the unit cell
acell 25 20 20
rprim
1. 0. 0.
0. 1. 0.
0. 0. 1.

natom 2

nband 5

# WVL
usewvl 1
wvl_hgrid1 0.6     # Very high value, unphysical.
wvl_hgrid2 0.55
wvl_hgrid3 0.5
wvl_hgrid4 0.45
wvl_crmult 4.5     # Quite nice physical value
wvl_frmult 8.
wvl_nprccg 15
wvl_bigdft_comp 1 #to follow the BigDFT workflow
icoulomb 1      # Use Poisson solver
optforces 0       # Don't compute the forces inside the SCF loop
optstress 0       # Don't compute stress (required for wavelets)
nscforder 14      # order of wavelet for Poisson solver


#Definition of the k-point grid 
ngkpt  1  1  1
nshiftk 1
shiftk  0. 0. 0.
istwfk 1

#Definition of the atom types
ntypat 2
znucl 6 8

#Definition of the atoms
typat 1 2

#Geometric positions
xcart
 4. 2.5 2.5
 6. 2.5 2.5

#Exchange-correlation functional
ixc 1             # LDA Teter Pade parametrization

#Definition of the planewave basis set
ecut  5

# Input/output
#ndtset 4    # XG090719 Original value. However, causing crash when the switch from abinis to abinit (paral) occurred
             # on the following machines : testf+gcc44.0 , chpit + intel 11.1
 ndtset 2    # XG090719 With this value, things seem OK.
getwfk -1    # Restart from previous wave-functions.
prtden 0     # Don't print the density
prtwf 1      # Output the wave-functions
iomode 3  # ETSF IO access


 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosGTH_pwteter/06c.pspgth, PseudosGTH_pwteter/08o.pspgth"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% need_cpp_vars = HAVE_ETSF_IO
#%% [files]
#%% files_to_test = 
#%%   t18.out, tolnlines = 0, tolabs = 1.320e-10, tolrel = 1.174e-13
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = D. Caliste
#%% keywords = ETSF_IO
#%% description = 
#%%   CO molecule to test the ETSF restart inside several datasets, also test the
#%%   reformating of wavelets after wvl_hgrid changed (need compilation with --enable-bigdft).
#%% topics = Wavelets
#%%<END TEST_INFO>