# He atom : comparison between the native XC functionals from abinit and the LibXC

ndtset 24

#LDA Teter 93 
ixc1 1
ixc2 -20

#LDA with Perdew-Zunger C
ixc3 2
ixc4 -1009

#LDA with Wigner C
ixc5 4
ixc6 -1002

#LDA with Hedin-Ludqvist C
ixc7 5
ixc8 -1004

#LDA with PW92 C
ixc9 7
ixc10 -1012

#GGA PBE
ixc11 11
ixc12 -101130

#GGA RPBE
ixc13 15
ixc14 -117130

#GGA HTCH93
ixc15 16
ixc16 -161

#GGA HCTH120
ixc17 17 
ixc18 -162

#GGA HCTH147
ixc19 26  
ixc20 -163

#GGA HCTH407
ixc21 27  
ixc22 -164

#GGA WC
ixc23 23
ixc24 -118130

#Common data
acell 3*5
diemac 1.0d0
diemix 0.5d0
ecut 200

kptopt 0
kpt 3*0.25
natom 1
nband 1
nkpt 1
nline 2 
nstep 2
nsym 8
ntypat 1
prtvol 10
rprim 1 0 0 0 1 0 0 0 1
symrel  1  0  0   0  1  0   0  0  1
       -1  0  0   0  1  0   0  0  1
        1  0  0   0 -1  0   0  0  1
       -1  0  0   0 -1  0   0  0  1
        1  0  0   0  1  0   0  0 -1
       -1  0  0   0  1  0   0  0 -1
        1  0  0   0 -1  0   0  0 -1
       -1  0  0   0 -1  0   0  0 -1
tnons 24*0
tolwfr 1.0d-14
typat 1 
wtk 1 znucl 2
xred 3*0

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% need_cpp_vars = 
#%% [files]
#%% files_to_test = 
#%%   t01.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options =  -medium
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords = 
#%% description = 
#%%   Isolated Helium atom
#%%   Compare the results using the native XC library and the
#%%   corresponding ones of LibXC, in the non-spin-polarized case :
#%%   5 LDAs (Teter93, Perdew-Zunger, Wigner, Hedin-Ludqvist, PW92)
#%%   7 GGAs (PBE, RPBE, HCTH93, HCTH120, HCTH147, HCTH407, WuCohen)
#%%   Results are excellent (better than 10 microHa).
#%%<END TEST_INFO>