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

ndtset 33
jdtset  1  2  3  4  5  6  7
    10 11 12 13 14 15 16 17 
          22 23 24 25 26    28 29
    30 31 32 33    35 36 37 38
                44 45 46


# (S)LDAs X + different correlations
ixc1  -1025
ixc2  -1027
ixc3  -1028
ixc4  -1029
ixc5  -1030
ixc6  -1031

# GGAs : different exchanges + LYP correlation
ixc7  -90131
# ixc8  -91131  ! Was giving NaN on ibm
# ixc9  -92131  ! Was giving NaN on ibm
ixc10 -98131
ixc11 -150131
ixc12 -151131
ixc13 -158131
ixc14 -191131
ixc15 -192131
ixc16 -193131
ixc17 -524131
ixc18 -525131
# ixc19 -526131 ! Not portable from libxc v3 to v4
# ixc20 -527131 ! Not portable from libxc v3 to v4
# ixc21 -528131 ! Not portable from libxc v3 to v4
# ixc22 -529131 ! Not portable from libxc v3 to v4

# GGAs : Becke 88 exchange + different correlations
ixc23 -106084
ixc24 -106085
ixc25 -106086
ixc26 -106087
# ixc27 -106088 ! Not portable
ixc28 -106089
ixc29 -106099
ixc30 -106100
ixc31 -106152
ixc32 -106153
ixc33 -106159
# ixc34 -106200 ! Not portable from libxc v4 to v5 (fix in libxc v5.0)

# GGAs : combined XC functionals
ixc35  -93
ixc36  -94
ixc37  -95
ixc38  -96
# ixc39  -97   ! Not portable from libxc v2 to v3 (fix in libxc v3.0)
# ixc40  -154  ! Not portable
# ixc41  -155  ! Not portable from libxc v2 to v3 (fix in libxc v3.0)
# ixc42  -156  ! Not portable from libxc v2 to v3 (fix in libxc v3.0)
# ixc43  -157  ! Not portable from libxc v2 to v3 (fix in libxc v3.0)
ixc44  -194
ixc45  -195
ixc46  -196
# ixc47  -197  ! Not portable from libxc v2 to v3 (fix in libxc v3.0)
# ixc48  -198  ! Not portable from libxc v2 to v3 (fix in libxc v3.0)
# ixc49  -199  ! Not portable from libxc v2 to v3 (fix in libxc v3.0)

#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 = 
#%%   t21.out, tolnlines = 20, tolabs = 1.5e-5, tolrel = 1.5e-6
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = Unknown
#%% keywords = 
#%% description = 
#%%   Isolated Bismuth atom
#%%   Test functionals from libXC 2.0.1 that were untested before ABINIT v7.2 (libxc 1.1 was used).
#%%   Spin-polarized case.
#%%   This is to check the portability for different platform.
#%%   Extremely quick (nstep=1, nline=1). Less than 10 secs to test 40 functionals ...
#%%<END TEST_INFO>