mirror of https://github.com/abinit/abinit.git
57 lines
1.0 KiB
Plaintext
57 lines
1.0 KiB
Plaintext
# He atom with Hartree-Fock on OpenMP GPU
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ndtset 2
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gpu_option 2
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ixc1 11
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# Second dataset : Hartree-Fock
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ixc2 40
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toldfe2 1.0d-10
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getwfk2 -1
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fockoptmix2 601
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nstep2 40
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nnsclohf2 6
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iscf 7
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# Common data
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acell 3*25
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diemac 1.0d0
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diemix 0.5d0
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ecut 4
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ngkpt 1 1 1
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shiftk 3*0.0
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natom 1
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nband 1
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nkpt 1
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nstep 20
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ntypat 1
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tolwfr 1.0d-16
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typat 1
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wtk 1 znucl 2
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xred 3*0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "02he.fakesmooth"
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## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
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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 = t29.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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#%% keywords = NC
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#%% authors = M.Sarraute, X. Gonze
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#%% description =
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#%% Helium atom in a box. NC, only local potential (too smooth to reproduce experiment).
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#%% Simple system for testing Hartree-Fock and the SCF algorithms with OpenMP GPU. Start from PBE.
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#%% topics = xc
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#%%<END TEST_INFO>
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