mirror of https://github.com/abinit/abinit.git
78 lines
2.8 KiB
Plaintext
78 lines
2.8 KiB
Plaintext
#Test the capability to treat homogeneous sets of shiftk values, and to recover the correct kptrlen value.
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ndtset 2
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# Define a c-face-centered orthorhombic lattice
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acell 5.0 5.0 8.0
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rprim 1.0 -0.5 0.0
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1.0 0.5 0.0
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0.0 0.0 1.0
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#Definition of a k point grid using kptrlatt and the default nshiftk
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kptrlatt1 3 3 0
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-4 4 0
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0 0 1
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#Definition of a k point grid by feeding explicitly the shifts.
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#The homogeneous grid is actually recognized, and the correct kptrlen computed.
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ngkpt2 1 1 1
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nshiftk2 24
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shiftk2
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-2.7083333333E-01 1.0416666667E-01 5.0000000000E-01
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-1.0416666667E-01 2.7083333333E-01 5.0000000000E-01
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4.3750000000E-01 6.2500000000E-02 5.0000000000E-01
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-3.9583333333E-01 2.2916666667E-01 5.0000000000E-01
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-2.2916666667E-01 3.9583333333E-01 5.0000000000E-01
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-6.2500000000E-02 -4.3750000000E-01 5.0000000000E-01
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1.4583333333E-01 2.0833333333E-02 5.0000000000E-01
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3.1250000000E-01 1.8750000000E-01 5.0000000000E-01
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4.7916666667E-01 3.5416666667E-01 5.0000000000E-01
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-3.5416666667E-01 -4.7916666667E-01 5.0000000000E-01
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-1.8750000000E-01 -3.1250000000E-01 5.0000000000E-01
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-2.0833333333E-02 -1.4583333333E-01 5.0000000000E-01
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2.0833333333E-02 1.4583333333E-01 5.0000000000E-01
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1.8750000000E-01 3.1250000000E-01 5.0000000000E-01
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3.5416666667E-01 4.7916666667E-01 5.0000000000E-01
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-4.7916666667E-01 -3.5416666667E-01 5.0000000000E-01
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-3.1250000000E-01 -1.8750000000E-01 5.0000000000E-01
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-1.4583333333E-01 -2.0833333333E-02 5.0000000000E-01
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6.2500000000E-02 4.3750000000E-01 5.0000000000E-01
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2.2916666667E-01 -3.9583333333E-01 5.0000000000E-01
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3.9583333333E-01 -2.2916666667E-01 5.0000000000E-01
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-4.3750000000E-01 -6.2500000000E-02 5.0000000000E-01
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1.0416666667E-01 -2.7083333333E-01 5.0000000000E-01
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2.7083333333E-01 -1.0416666667E-01 5.0000000000E-01
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#This is largely irrelevant ...
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ntypat 1
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typat 1
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znucl 14
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natom 1
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xred 0.0 0.0 0.0
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ecut 6
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nline 1
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nstep 2
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tolwfr 1.e-8
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/14si.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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#%% t14.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 6
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#%% [extra_info]
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#%% authors =
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#%% keywords =
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#%% description =
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#%% Fake c-face-centered orthorhombic lattice
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#%% This test checks the capability of ABINIT to treat homogeneous sets of shiftk values, and to recover the correct kptrlen value
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#%%<END TEST_INFO>
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