mirror of https://github.com/abinit/abinit.git
60 lines
1.2 KiB
Plaintext
60 lines
1.2 KiB
Plaintext
#test the time integration algorithm of Blanes and Moan
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#SRKNa14
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#
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#In order to have a comparison between this algorithm and that of Verlet,
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#uncomment the commented input lines, comment jdtset and increase ndtset
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# to 2.
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ndtset 1
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jdtset 2
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acell 3*9.000
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ecut 12.0
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ecutsm 1.
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enunit 2
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ionmov1 6
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ionmov2 14
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dtion1 50
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dtion2 1500
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ntime1 240
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#ntime2 8
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ntime2 1
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kptopt 1
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#ngkpt 4 4 4
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ngkpt 1 1 1
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natom 4 nband 13
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nline 5 nstep 30
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occopt 7
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tsmear 0.06
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rprim 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
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toldff 1.0d-7
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typat 4*1
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znucl 13.0
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xred
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0.009 0.002 0.0008
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0.51 0.507 0.00002
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0.50 0.02 0.503
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0.001 0.504 0.500004
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vel
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3.0e-5 3.0e-5 3.0e-5
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-1.0e-5 1.0e-5 -2.0e-5
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2.5e-5 -6.5e-5 0.5e-5
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-4.5e-5 2.5e-5 -1.5e-5
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/13al.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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#%% t03.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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#%% uses ionmov 14 : a 14-step time integration by Blanes and Moan.
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#%% topics = MolecularDynamics
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#%%<END TEST_INFO>
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