# He atom : reference test (very quick) for all LibXC functionals. nstep=1, nline=1.
# Not accurate, only portability check.

ndtset 44

# (S)LDAs X + different correlations
ixc1  -1002
ixc2  -1003
ixc3  -1004
ixc4  -1005
ixc5  -1006
ixc6  -1007
ixc7  -1008
ixc8  -1009
ixc9  -1010
ixc10 -1011
ixc11 -1012
ixc12 -1013
ixc13 -1014
ixc14 -1017
#Teter XC functional form
ixc15 -0020

# GGAs : Becke 88 exchange + different correlations
ixc16 -106130
ixc17 -106131
ixc18 -106132
ixc19 -106133
ixc20 -106134
ixc21 -106135
ixc22 -106136
#ixc -106137 change in libxc v4

# GGAs : different exchanges + LYP correlation
ixc23 -101131
ixc24 -102131
ixc25 -103131
ixc26 -104131
ixc27 -105131
#ixc  -106131 already treated, see dataset 17
ixc28 -107131
ixc29 -108131
ixc30 -109131
ixc31 -110131
ixc32 -111131
ixc33 -112131
ixc34 -113131
ixc35 -114131
ixc36 -115131
ixc37 -116131
ixc38 -117131
ixc39 -118131
ixc40 -119131
ixc41 -120131
ixc42 -121131
ixc43 -122131
ixc44 -123131

#Common data
acell 3*5
diemac 1.0d0
diemix 0.5d0
ecut 50

kptopt 0
kpt 3*0.25
natom 1
nband 1
nkpt 1
nline 1 
nstep 1
ntypat 1
tolwfr 1.0d-14
typat 1 
znucl 2
xred 3*0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "02he.bare"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t04.out, tolnlines = 38, tolabs = 1.1e-2, tolrel = 3.0e-6, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords = 
#%% description = 
#%%   Isolated Helium atom
#%%   Test functionals from libXC that were present in ABINITv5 (LDAs and GGAs). 
#%%   This is to check the portability for different platform.
#%%   Extremely quick (nstep=1, nline=1). Less than 15 secs to test 45 functionals ...
#%%<END TEST_INFO>