mirror of https://github.com/abinit/abinit.git
65 lines
1.3 KiB
Plaintext
65 lines
1.3 KiB
Plaintext
# single Mg atom, test of fftalg and istwfk
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# Test many combinations, using the double-loop multi-dataset mode
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# Similar to Tv1#89, except fftalg
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ndtset 42 udtset 7 6
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kptopt 0
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kpt1? 0.5 0.0 0.0
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kpt2? 0.0 0.0 0.5
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kpt3? 0.5 0.0 0.5
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kpt4? 0.0 0.5 0.0
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kpt5? 0.5 0.5 0.0
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kpt6? 0.0 0.5 0.5
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kpt7? 0.5 0.5 0.5
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getwfk?: 0 getwfk?+ -1
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fftalg?1 400 istwfk?1 0
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fftalg?2 400 istwfk?2 1
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fftalg?3 401 istwfk?3 1
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fftalg?4 401 istwfk?4 0
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fftalg?5 402 istwfk?5 1
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fftalg?6 402 istwfk?6 0
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# Common input variables
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acell 3*10
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diemac 1.0d0
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diemix 1.0d0
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ecut 2
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intxc 1
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natom 1
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nband 1
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nkpt 1
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nline 3
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nstep 20
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nsym 1
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ntypat 1
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occopt 1
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rprim 1 0 0 0 1 0 0 0 1
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tolwfr 1.0d-14
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typat 1
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xred 0.1 0.15 0.2
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wtk 1 znucl 12
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/12mg.pspnc"
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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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#%% t50.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 1
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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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#%% Mg atom, in a big box, displaced from the center,
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#%% test different k points with time-reversal symmetry, and different
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#%% fftalg values (4xx) corresponding to the 2002 FFT of SGoedecker.
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#%%<END TEST_INFO>
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