mirror of https://github.com/abinit/abinit.git
112 lines
2.4 KiB
Plaintext
112 lines
2.4 KiB
Plaintext
# Testing CTQMC options
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#
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# == Convergency and starting
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# DATASET 1: LDA
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# DATASET 2: DMFT
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ndtset 2
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jdtset 1 2
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prtvol 4
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pawprtvol 3
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getwfk -1
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fftalg 112 # Needed to preserve the old behaviour.
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nline2 3
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nnsclo2 3
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##### CONVERGENCE PARAMETERS
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nstep1 30
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nstep2 3
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ecut 12
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pawecutdg 60
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tolvrs 1.0d-10
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nband 20
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occopt 3 tsmear 0.00173918086
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##### PHYSICAL PARAMETERS
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natom 1 ntypat 1 typat 1
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znucl 58.0
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xred 0.d0 0.d0 0.d0
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acell 3*9.75
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rprim 0.0 1/2 1/2
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1/2 0.0 1/2
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1/2 1/2 0.0
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# == Points k and symetries
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kptopt 4
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kptrlatt 4 0 0 0 4 0 0 0 4
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nshiftk 4
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shiftk 1/2 1/2 1/2
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1/2 0.0 0.0
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0.0 1/2 0.0
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0.0 0.0 1/2
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# == LDA+DMFT
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usedmft1 0
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usedmft2 1
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dmftbandi 5
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dmftbandf 20
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dmft_nwlo 100
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dmft_nwli 10000
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dmft_iter 1
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dmftcheck 0
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# For historical purposes only, do not use outside of tests
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dmft_occnd_imag 0
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# == CTQMC
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dmft_solv 5 # CTQMC
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dmftqmc_seed 2
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dmftqmc_l 50
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dmftqmc_n 1.d6
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dmftqmc_therm 10000
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# In general the correct value for dmftctqmc_basis is 1 (the default)
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dmftctqmc_basis 2 # to preserve the test:
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dmftctqmc_check 0 # check calculations
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dmftctqmc_correl 1 # correlations
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dmftctqmc_gmove 10000 # perturbation
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dmftctqmc_grnns 0 # green noise
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dmftctqmc_meas 1 # modulo de mesure E
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dmftctqmc_mrka 0 # markov analysis
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dmftctqmc_mov 0 # movie
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dmftctqmc_order 050 # perturbation
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dmftctqmc_config 1
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dmft_rslf 1
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dmft_read_occnd 0
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dmft_mxsf 0.3
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dmft_dc 1
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# == DFT+U
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usepawu1 1
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usepawu 10
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dmatpuopt 1 # choose expression of the density matrix
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lpawu 3 # U on d-orbitals of Ni, no U on oxygen
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upawu1 0.00 # values in Hartree
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upawu2 6 eV # values in Hartree
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jpawu 0.0000 # values in Hartree
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pp_dirpath "$ABI_PSPDIR"
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pseudos "58ce.paw"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t28.abi, t29.abi
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#%% exclude_builders = alps_intel_2025_oneAPI
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#%% [files]
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#%% files_to_test =
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###%% t28.abo, tolnlines =7, tolabs =2.0e-6 , tolrel = 1.4e-05, fld_options=-medium ;
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#%% t28.abo, tolnlines =7, tolabs =1.1e-4 , tolrel = 2.0e-4, fld_options=-easy ;
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#%% [shell]
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#%% post_commands =
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#%% ww_cp t28o_DS1_WFK t29i_DS2_WFK;
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = J. Bieder, B. Amadon
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#%% keywords = PAW, DMFT, CTQMC
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#%% description = Test CT-QMC options only. Not realistic
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#%% topics = DMFT
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#%%<END TEST_INFO>
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