mirror of https://github.com/abinit/abinit.git
115 lines
2.7 KiB
Plaintext
115 lines
2.7 KiB
Plaintext
# He atom : reference test (very quick) for all LibXC functionals. nstep=1, nline=1.
|
|
# Not accurate, only portability check.
|
|
|
|
ndtset 34
|
|
jdtset
|
|
1 2 3 4 5 6 7 8 9
|
|
10 11 12 13 14 15 16 17
|
|
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 ! Not portable from libxc v6 to v7 (GGA_X_SSB_SW modified)
|
|
ixc8 -91131
|
|
ixc9 -92131
|
|
ixc10 -98131
|
|
ixc11 -150131
|
|
ixc12 -151131
|
|
ixc13 -158131
|
|
ixc14 -191131
|
|
ixc15 -192131
|
|
# ixc16 -193131 ! Not portable from libxc v6 to v7 (GGA_X_LAG modified)
|
|
ixc17 -524131
|
|
# ixc18 -525131 ! Not portable from libxc v3 to v4
|
|
# ixc19 -526131 ! Not portable from libxc v3 to v4
|
|
# ixc20 -527131 ! Activating it cause ABINIT to crash
|
|
# ixc21 -528131 ! Not portable from libxc v3 to v4
|
|
# ixc22 -529131 ! Not portable
|
|
|
|
# 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 ! Not portable: has been changed in libxc 5.1.0
|
|
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*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
|
|
#nstep 15
|
|
|
|
ntypat 1
|
|
tolwfr 1.0d-14
|
|
typat 1
|
|
znucl 2
|
|
xred 3*0
|
|
|
|
#Avoid to print densities and wavefunctions
|
|
prtden 0
|
|
prtwf 0
|
|
prteig 0
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "02he.bare"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t20.abo, tolnlines = 0, tolabs = 0.0e+0, tolrel = 0.0, fld_options = -easy
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 1
|
|
#%% [extra_info]
|
|
#%% authors = Unknown
|
|
#%% keywords =
|
|
#%% description =
|
|
#%% Isolated Helium atom
|
|
#%% Test functionals from libXC 2.0.1 that were untested before ABINIT v7.2 (libxc 1.1 was used).
|
|
#%% 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>
|