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

ndtset 43

# (S)LDAs X + different correlations
#ixc  -1002 ! Not portable from libxc v3 to v4
ixc1  -1003
ixc2  -1004
ixc3  -1005
ixc4  -1006
ixc5  -1007
ixc6  -1008
ixc7  -1009
ixc8  -1010
ixc9 -1011
ixc10 -1012
ixc11 -1013
ixc12 -1014
ixc13 -1017
#Teter XC functional form
ixc14 -0020

# GGAs : Becke 88 exchange + different correlations
ixc15 -106130
ixc16 -106131
ixc17 -106132
ixc18 -106133
ixc19 -106134
ixc20 -106135
ixc21 -106136
#ixc -106137 ! Not portable from libxc v3 to v4

# GGAs : different exchanges + LYP correlation
ixc22 -101131
ixc23 -102131
ixc24 -103131
ixc25 -104131
ixc26 -105131
#ixc  -106131 already treated, see dataset 17
ixc27 -107131
ixc28 -108131
ixc29 -109131
ixc30 -110131
ixc31 -111131
ixc32 -112131
ixc33 -113131
ixc34 -114131
ixc35 -115131
ixc36 -116131
ixc37 -117131
ixc38 -118131
ixc39 -119131
ixc40 -120131
ixc41 -121131
ixc42 -122131
ixc43 -123131

#Common data
acell 3*10
diemac 2.0d0
diemix 0.5d0
ecut 10

nband 4 4
kptopt 0
nkpt 1
nstep 1
nline 1
occopt 2
occ 1 1 1 1  1 0 0 0
tolwfr 1.0d-14
xred 3*0

ntypat 1
natom 1
typat 1
znucl 83

nspinor 1
nsppol  2
nspden  2
spinat  1 0 0

#Avoid to print densities and wavefunctions
prtden 0
prtwf  0
prteig 0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosHGH_pwteter/83bi.5.hgh"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t05.out, tolnlines = 20, tolabs = 4.5e-5, tolrel = 6.5e-6
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = Unknown
#%% keywords = 
#%% description = 
#%%   Isolated Bismuth 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 20 secs to test 45 functionals ...
#%%<END TEST_INFO>