mirror of https://github.com/abinit/abinit.git
85 lines
2.1 KiB
Plaintext
85 lines
2.1 KiB
Plaintext
# test of constrained (i.e. projected) forces - two molecules in a box, with the
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# sum of their relative separations constrained to 8.0
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# Test prepared by Steve Erwin
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# Atomic structure
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#-----------------
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# "molecule A" is atom5+atom6, with separation initially 4.0
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# "molecule B" is atom7+atom8, with separation initially 4.0
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acell 5 30 5
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rprim 1 0 0 0 1 0 0 0 1
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ntypat 1
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znucl 14
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typat 8*1
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natom 8
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xcart
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0 10.0 0
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0 13.0 0
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0 16.0 0
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0 19.0 0
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0 -6.0 0
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0 -2.0 0
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0 6.5 0
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0 2.5 0
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# Structure optimization
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#-----------------------
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ionmov 1 # Molecular dynamics with viscosity
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tolmxf 1d-3
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toldff 1d-5
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dtion 350
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vis 100
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# the following atomic motion algorithms work with the constraints
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#ionmov 2 tolmxf 1d-2 toldff 1d-3
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#ionmov 3 tolmxf 1d-2 toldff 1d-3
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#ionmov 6 tolmxf 1d-2 toldff 1d-3 dtion 350
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ntime 10
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natfix 4
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iatfix 1 2 3 4
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# Other variables
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#----------------
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kptopt 0
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nkpt 1
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kpt 3*0
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wtk 1
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# diemac 10
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# diemix 0.5
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nline 6
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ecut 3
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nband 20
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occopt 3
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tsmear 0.04 # to ensure good portability of the test
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nstep 100
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nconeq 1 # one constraint equation
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natcon 4 # four atoms are constrained
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iatcon 5 6 7 8 # atom indices for constraints
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wtatcon 0 -1 0 0 +1 0 0 +1 0 0 -1 0 # constraint coefficients
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prtvol 10 # tells 'constrf.F90' to write forces and projected forces
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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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#%% t40.abo, tolnlines = 7, tolabs = 1.1e-03, tolrel = 5.0e-04, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = S. Erwin
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#%% keywords =
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#%% description =
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#%% 8 atoms of Si in an elongated box.
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#%% 4 of them are fixed, while atoms 5 and 6
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#%% and 7 and 8 are grouped by pair, such as
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#%% the sum of their relative separations along y is constrained to 8.0 .
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#%% This is a crazy constraint, just to show that it can be done !
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#%% topics = GeoOpt, MolecularDynamics
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#%%<END TEST_INFO>
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