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

ndtset 10
jdtset 1 2 3 4 5 6 7 8 9 10

# GGAs : Becke 88 exchange + different correlations
ixc1 -106138

# GGAs : different exchanges + LYP correlation
ixc2 -125131
ixc3 -126131

# GGAs : combined XC functionals
ixc4 -161
ixc5 -162
ixc6 -163
ixc7 -164
ixc8 -165
ixc9 -166
ixc10 -173

#These functionals do not exist anymore in libXC v3
#(now classified as hybrid)
#ixc11 -167
#ixc12 -168
#ixc13 -169
#ixc14 -172
#ixc15 -174
#ixc16 -175
#ixc17 -176
#ixc18 -177
#ixc19 -178
#ixc20 -179
#ixc21 -180
#ixc22 -181

#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 = 
#%%   t07.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = Unknown
#%% keywords = 
#%% description = 
#%%   Isolated Bismuth atom
#%%   Test functionals from libXC that have been added in ABINITv6 or were untested in ABINITv5 (LDAs and GGAs).
#%%   Spin-polarized case.
#%%   This is to check the portability for different platform.
#%%   Extremely quick (nstep=1, nline=1). Less than 2 secs to test 10 functionals ...
#%%<END TEST_INFO>