mirror of https://github.com/abinit/abinit.git
110 lines
2.0 KiB
Plaintext
110 lines
2.0 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 42
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# (S)LDAs X + different correlations
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#ixc -1002 ! Not portable from libxc v3 to v4
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#ixc1 -1003 ! Not portable from libxc v6 to v7 (LDA_C_RPA modified)
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ixc2 -1004
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ixc3 -1005
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ixc4 -1006
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ixc5 -1007
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ixc6 -1008
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ixc7 -1009
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ixc8 -1010
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ixc9 -1011
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ixc10 -1012
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ixc11 -1013
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ixc12 -1014
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ixc13 -1017
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#Teter XC functional form
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ixc14 -0020
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# GGAs : Becke 88 exchange + different correlations
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ixc15 -106130
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ixc16 -106131
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ixc17 -106132
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ixc18 -106133
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ixc19 -106134
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ixc20 -106135
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ixc21 -106136
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#ixc -106137 ! Not portable from libxc v3 to v4
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# GGAs : different exchanges + LYP correlation
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ixc22 -101131
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ixc23 -102131
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ixc24 -103131
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#ixc25 -104131 See test 35
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ixc25 -105131
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#ixc -106131 already treated, see dataset 17
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ixc26 -107131
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ixc27 -108131
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ixc28 -109131
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ixc29 -110131
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ixc30 -111131
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ixc31 -112131
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ixc32 -113131
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ixc33 -114131
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ixc34 -115131
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ixc35 -116131
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ixc36 -117131
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ixc37 -118131
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ixc38 -119131
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ixc39 -120131
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ixc40 -121131
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ixc41 -122131
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ixc42 -123131
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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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#%% t05.abo, tolnlines = 20, tolabs = 4.5e-5, tolrel = 6.5e-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 that were present in ABINITv5 (LDAs and GGAs).
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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 20 secs to test 45 functionals ...
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#%%<END TEST_INFO>
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