mirror of https://github.com/abinit/abinit.git
57 lines
1.4 KiB
Plaintext
57 lines
1.4 KiB
Plaintext
#test H single atom
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ndtset 4
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#First dataset : SC run with LDA and mGGA fake3
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ixc1 33
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#Second dataset : SC run with LDA and mGGA fake4
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ixc2 34
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#Third dataset : (same as dataset 1 but spin polarized)
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ixc3 33
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nsppol3 2
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nspden3 2
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#Fourth dataset : (same as dataset 2 but spin polarized)
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ixc4 34
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nsppol4 2
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nspden4 2
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#Common data
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acell 3*6.0
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ecut 50.00 # not enough to reach convergence (but decreased for test timing)
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kptopt 0
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nkpt 1
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kpt 0.25000 0.25000 0.25000
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wtk 1
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natom 1
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nband 1
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nstep 50
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ntypat 1
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prtden 0
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rprim 1 0 0 0 1 0 0 0 1
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xred 3*0
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typat 1
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toldfe 1.e-10
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znucl 1
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usekden 1
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prtwf 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "01h.bare"
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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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#%% t33.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0
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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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#%% Test the mGGA implementation. Isolated Hydrogen atom. Two datasets are run.
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#%% One with a fake native mGGA (fake3, i.e. ixc 33) involving gradient of the density.
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#%% One with a fake native mGGA (fake4, i.e. ixc 34) involving kinetic energy density (and its gradient).
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#%% Both calculation should give the same total and exchange-correlation energies.
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#%% (Two other datasets are also run for spin polarized case)
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#%%<END TEST_INFO>
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