mirror of https://github.com/abinit/abinit.git
94 lines
2.1 KiB
Plaintext
94 lines
2.1 KiB
Plaintext
acell 3*7.128759292410183 #compression 4
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ngfft 3*12 #need to be defined for recursion
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tsmear 3.1668297
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mdtemp 1500000 1500000
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recptrott 10 #trotter parameter
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occopt 3
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enunit 2 #All units on output
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nline 5 #defaut +1
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nstep 20
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timopt -1 #time analysis (debugging option)
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#recursion variables
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ecut 5 #no ecut needed
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nsym 1 #no symetries for recursion method
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chkprim 0 #need a cubic cell (not primitive)
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boxcutmin 1.0d0 #link between ecut <> ngfft
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nkpt 1 #recursion doesn't work with more
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toldfe 1.e-20 #not the exit criteria for recursion
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tfkinfunc 2 #recursion method
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recnrec 50 #maximum recursion order
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recnpath 100 #discretisation path integral
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rectolden 1.0d-2 #convergence criterium for the density
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recgratio 4
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recrcut 1.d0 #truncation radius (net used in the test)
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recefermi -14.d0 #initial guess for fermi energy
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#ions
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znucl 2
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natom 4 #cubic cell for recursion method
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typat 4*1
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rprim #cubic cell for recursion method for 4 ions
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1 0 0
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0 1 0
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0 0 1
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xred #CFC for 4 ions
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3*0.0d0
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0.5 0.5 0.0
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0.5 0.0 0.5
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0.0 0.5 0.5
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kptopt 0
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#Parallelization variables
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wfoptalg 4
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bandpp 1 # old default value
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fftalg 401
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densfor_pred 0
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intxc 0
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istwfk 1
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#molecular dynamic
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ionmov 12
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dtion 50
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ntime 2
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nband 20
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# gpu_option keyword has to be put to zero when using recursion
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# (done by default) Use of GPU is done with another mechanism
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gpu_option 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosHGH_pwteter/2he.2.hgh"
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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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#%% t75.abo, tolnlines = 0, tolabs = 1.010e-11, tolrel = 3.000e-05, 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 = M. Mancini
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#%% keywords =
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#%% description =
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#%% Simple test for double grid (fine/coarse) system, the cutting
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#%% radius and the initial fermi energy in recursion method
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#%% Corresponding variables: recgratio, recrcut,recefermi respectively
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#%% Corresponding code: 68_recursion
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#%% Other test: paral/tT,v5/t76
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#%% topics = Recursion
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#%%<END TEST_INFO>
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