mirror of https://github.com/abinit/abinit.git
121 lines
2.9 KiB
Plaintext
121 lines
2.9 KiB
Plaintext
# Bi atom : reference test (very quick) for all LibXC functionals. nstep=1, nline=1.
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# Not accurate, only portability check.
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ndtset 33
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jdtset 1 2 3 4 5 6 7
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10 11 12 13 14 15 16 17
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22 23 24 25 26 28 29
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30 31 32 33 35 36 37 38
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44 45 46
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# (S)LDAs X + different correlations
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ixc1 -1025
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ixc2 -1027
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ixc3 -1028
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ixc4 -1029
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ixc5 -1030
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ixc6 -1031
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# GGAs : different exchanges + LYP correlation
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# ixc7 -90131 ! Not portable from libxc v6 to v7 (GGA_X_SSB_SW modified)
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# ixc8 -91131 ! Was giving NaN on ibm
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# ixc9 -92131 ! Was giving NaN on ibm
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ixc10 -98131
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ixc11 -150131
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ixc12 -151131
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ixc13 -158131
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ixc14 -191131
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ixc15 -192131
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# ixc16 -193131 ! Not portable from libxc v6 to v7 (GGA_X_LAG modified)
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ixc17 -524131
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ixc18 -525131
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# ixc19 -526131 ! Not portable from libxc v3 to v4
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# ixc20 -527131 ! Not portable from libxc v3 to v4
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# ixc21 -528131 ! Not portable from libxc v3 to v4
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# ixc22 -529131 ! Not portable from libxc v3 to v4
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# GGAs : Becke 88 exchange + different correlations
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ixc23 -106084
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ixc24 -106085
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ixc25 -106086
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ixc26 -106087
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# ixc27 -106088 ! Not portable
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ixc28 -106089
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ixc29 -106099
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ixc30 -106100
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ixc31 -106152
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ixc32 -106153
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ixc33 -106159
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# ixc34 -106200 ! Not portable from libxc v4 to v5 (fix in libxc v5.0)
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# GGAs : combined XC functionals
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ixc35 -93
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# ixc36 -94 ! Not portable: has been changed in libxc 5.1.0
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ixc37 -95
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ixc38 -96
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# ixc39 -97 ! Not portable from libxc v2 to v3 (fix in libxc v3.0)
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# ixc40 -154 ! Not portable
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# ixc41 -155 ! Not portable from libxc v2 to v3 (fix in libxc v3.0)
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# ixc42 -156 ! Not portable from libxc v2 to v3 (fix in libxc v3.0)
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# ixc43 -157 ! Not portable from libxc v2 to v3 (fix in libxc v3.0)
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ixc44 -194
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ixc45 -195
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ixc46 -196
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# ixc47 -197 ! Not portable from libxc v2 to v3 (fix in libxc v3.0)
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# ixc48 -198 ! Not portable from libxc v2 to v3 (fix in libxc v3.0)
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# ixc49 -199 ! Not portable from libxc v2 to v3 (fix in libxc v3.0)
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#Common data
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acell 3*10
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diemac 2.0d0
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diemix 0.5d0
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ecut 10
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nband 4 4
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kptopt 0
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nkpt 1
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nstep 1
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nline 1
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occopt 2
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occ 1 1 1 1 1 0 0 0
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tolwfr 1.0d-14
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xred 3*0
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ntypat 1
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natom 1
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typat 1
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znucl 83
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nspinor 1
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nsppol 2
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nspden 2
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spinat 1 0 0
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#Avoid to print densities and wavefunctions
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prtden 0
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prtwf 0
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prteig 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosHGH_pwteter/83bi.5.hgh"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test =
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#%% t21.abo, tolnlines = 20, tolabs = 1.5e-5, tolrel = 1.5e-6
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords =
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#%% description =
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#%% Isolated Bismuth atom
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#%% Test functionals from libXC 2.0.1 that were untested before ABINIT v7.2 (libxc 1.1 was used).
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#%% Spin-polarized case.
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#%% This is to check the portability for different platform.
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#%% Extremely quick (nstep=1, nline=1). Less than 10 secs to test 40 functionals ...
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#%%<END TEST_INFO>
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