mirror of https://github.com/abinit/abinit.git
90 lines
2.4 KiB
Plaintext
90 lines
2.4 KiB
Plaintext
#################################################################
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# Automatic test for ABINIT: #
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# Testing TB09 XC functional within PAW approach #
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# Also testing the following variables: #
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# - xc_taupos : filtering of the kinetic energy density #
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# - getkden : read KE density from previous dataset #
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# - irdkden : read KE density from an external file #
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# This test reads data from for libxc#t23 #
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# #
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# Cristalline silicon MT 2023 #
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#################################################################
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ndtset 2
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#==== DATASET 1 : reading densities from another test
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irdwfk1 1
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irdden1 1
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irdkden1 1 # Read kinetic energy density
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prtwf1 1
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prtden1 1
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prtkden1 1
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#==== DATASET 2 : reading densities from previous dataset
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#==== + kinetic energy density filtering
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getwfk2 1
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getden2 1
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getkden2 1 # Read kinetic energy density
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xc_taupos2 1.d-8 # Filtering KE density; high value for testing purpose
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#---- SCF cycle control
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tolvrs 1.0d-12
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nstep 20
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diemac 12.0
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#---- Plane-wave basis
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ecut 6.
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pawecutdg 10.
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#---- Brillouin zone sampling
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kptopt 1
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ngkpt 2 2 2
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nshiftk 1
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shiftk 0.0 0.0 0.0
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occopt 1
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#---- Atomic structure
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acell 3*10.26
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rprim 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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ntypat 1
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znucl 14
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natom 2
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typat 1 1
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xred 0 0 0
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1/4 1/4 1/4
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nband 5
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ixc -208012 # TB09 xc functional
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_paw_pbe_std/Si.xml"
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#---- Miscellaneous
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enunit 1
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t23.abi, t24.abi
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#%% [files]
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#%% files_to_test =
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#%% t24.abo, tolnlines = 4, tolabs = 1.0e-7, tolrel = 5.e-2, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 8
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#%% [extra_info]
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#%% authors = M. Torrent
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#%% keywords = PAW
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#%% description = Testing TB09 XC functional within PAW approach.
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#%% Cristalline silicon
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#%% Also testing the following variables:
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#%% - xc_taupos : filtering of the kinetic energy density
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#%% - getkden : read KE density from previous dataset
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#%% - irdkden : read KE density from an external file
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#%%<END TEST_INFO>
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