mirror of https://github.com/abinit/abinit.git
86 lines
1.7 KiB
Plaintext
86 lines
1.7 KiB
Plaintext
# Isolated H atom: HF calculation with cutoff in the Coulomb interaction and with auxiliary function technique
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# The H atom is EXACT within H-F.
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ndtset 3
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gwpara 2
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symsigma 0
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# Dataset 1: WFK generation
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tolwfr1 1.0d-6
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# Dataset 2: Sigma calculation with "true" Coulomb interaction integrated with an auxiliary function
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optdriver2 4
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gwcalctyp2 25
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getwfk2 1
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gw_icutcoul2 6
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# Dataset 3: Sigma calculation with a cutoff in Vcoul (Beigi's method)
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optdriver3 4
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gwcalctyp3 25
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getwfk3 1
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gw_icutcoul3 0 # Spherical cutoff
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rcut3 -1.0
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# The following GW variable are meaningful only during the sigma run.
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nkptgw 1
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kptgw 0.00000000E+00 0.00000000E+00 0.00000000E+00
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bdgw
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1 5
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1 5
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ixc_sigma 40
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##################################
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#Variables common to all datasets.
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##################################
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acell 3*15.0
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rprim
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0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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natom 1
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ntypat 1
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typat 1
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xcart 0.000 0.000 0.000
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znucl 1
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ecut 15.0
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ecutwfn 15.0
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ecutsigx 15.0
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#Gamma-Point calculation
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kptopt 1
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ngkpt 1 1 1
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shiftk 0. 0. 0.
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istwfk *1
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#fixed occupations
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occopt 2
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nsppol 2
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occ 1.00 7*0.00
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0.00 7*0.00
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nband *5
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nstep 50
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enunit 2
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/1h.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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#%% t09.abo, tolnlines = 20, tolabs = 1.1e-3, tolrel = 1.1, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = F. Bruneval
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#%% keywords = GW
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#%% description =
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#%% Isolated hydrogen atom
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#%% Calculation of the HF levels with different ways to integrate the Coulomb divergence
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#%%<END TEST_INFO>
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