mirror of https://github.com/abinit/abinit.git
85 lines
1.5 KiB
Plaintext
85 lines
1.5 KiB
Plaintext
# He 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*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 =
|
|
#%% t06.abo, 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
|
|
#%% Test functionals from libXC that have been added in ABINITv6 or were untested in ABINITv5 (LDAs and GGAs).
|
|
#%% This is to check the portability for different platform.
|
|
#%% Extremely quick (nstep=1, nline=1). Less than 10 secs to test 2 functionals ...
|
|
#%%<END TEST_INFO>
|