dmft input variables¶
This document lists and provides the description of the name (keywords) of the dmft input variables to be used in the input file for the abinit executable.
dmft_dc¶
Mnemonics: Dynamical Mean Fied Theory: Double Counting
Characteristics: DEVELOP
Mentioned in topic(s): topic_DMFT
Variable type: integer
Dimensions: scalar
Default value: 1
Test list (click to open). Moderately used, [10/973] in all abinit tests, [0/118] in abinit tutorials
Value of double counting used for DMFT. Only value 1 is activated for the moment and is the FLL double counting.
dmft_entropy¶
Mnemonics: Dynamical Mean Fied Theory: ENTROPY
Mentioned in topic(s): topic_DMFT
Variable type: integer
Dimensions: scalar
Default value: 0
Only relevant if: usedmft==1 and dmft_solv==5
Test list (click to open). Rarely used, [3/973] in all abinit tests, [0/118] in abinit tutorials
If 1, enable the calculation of the entropy within the DMFT framework and so allows the calculation of the total energy (free energy). In the current implementation, this is only possible with dmft_solv=5 (Continuous Time Quantum Monte Carlo). See also the input variable dmft_nlambda.
dmft_iter¶
Mnemonics: Dynamical Mean Fied Theory: number of ITERation
Characteristics: DEVELOP
Mentioned in topic(s): topic_DMFT
Variable type: integer
Dimensions: scalar
Default value: 0
Test list (click to open). Moderately used, [22/973] in all abinit tests, [0/118] in abinit tutorials
Number of iterations for the DMFT inner loop.
dmft_mxsf¶
Mnemonics: Dynamical Mean Fied Theory: MiXing parameter for the SelF energy
Characteristics: DEVELOP
Mentioned in topic(s): topic_DMFT
Variable type: real
Dimensions: scalar
Default value: 0.3
Test list (click to open). Moderately used, [17/973] in all abinit tests, [0/118] in abinit tutorials
Mixing parameter for the simple mixing of the self-energy.
dmft_nlambda¶
Mnemonics: Dynamical Mean Fied Theory: Number of LAMBDA points
Characteristics: DEVELOP
Mentioned in topic(s): topic_DMFT
Variable type: integer
Dimensions: scalar
Default value: 6
Only relevant if: usedmft==1 and dmft_entropy==1
Test list (click to open). Rarely used, [3/973] in all abinit tests, [0/118] in abinit tutorials
dmft_nlambda gives the number of integration points for the thermodynamical integration in case of free energy calculation within DMFT. Its value must be greater or equal to 3.
dmft_nwli¶
Mnemonics: Dynamical Mean Fied Theory: Number of frequency omega (W) in the LInear mesh
Characteristics: DEVELOP
Mentioned in topic(s): topic_DMFT
Variable type: integer
Dimensions: scalar
Default value: 0
Test list (click to open). Moderately used, [22/973] in all abinit tests, [0/118] in abinit tutorials
Number of Matsubara frequencies (linear mesh)
dmft_nwlo¶
Mnemonics: Dynamical Mean Fied Theory: Number of frequency omega (W) in the LOg mesh
Characteristics: DEVELOP
Mentioned in topic(s): topic_DMFT
Variable type: integer
Dimensions: scalar
Default value: 0
Test list (click to open). Moderately used, [22/973] in all abinit tests, [0/118] in abinit tutorials
Number of frequencies in the log mesh.
dmft_rslf¶
Mnemonics: Dynamical Mean Fied Theory: Read SeLF energy
Characteristics: DEVELOP
Mentioned in topic(s): topic_DMFT
Variable type: integer
Dimensions: scalar
Default value: 0
Test list (click to open). Moderately used, [17/973] in all abinit tests, [0/118] in abinit tutorials
Flag to read/write Self-Energy. If put to one, self-energy is written and read at each DFT iteration.
dmft_solv¶
Mnemonics: Dynamical Mean Fied Theory: choice of SOLVer
Characteristics: DEVELOP
Mentioned in topic(s): topic_DMFT
Variable type: real
Dimensions: scalar
Default value: 5
Test list (click to open). Moderately used, [21/973] in all abinit tests, [0/118] in abinit tutorials
Choice of solver for the Impurity model.
- 0 → No solver and U=0, J=0 (see upawu and jpawu).
- 1 → LDA+U self-energy is used (for testing purpose)
- 2 → Hubbard one solver. The Hubbard one solver is an approximation which gives a rough description of correlated Mott insulators. It should not be used for metals.
- 5 → Use the Continuous Time Quantum Monte Carlo (CTQMC) solver CT-Hyb of ABINIT in the density density representation, CTQMC calculations are much more time consuming that Hubbard I calculations. Nevertheless, the calculation is fully parallelised.
- 6 → Continuous Time Quantum Monte Carlo (CTQMC) solver CT-Hyb of TRIQS in the density density representation.
- 7 → Continuous Time Quantum Monte Carlo (CTQMC) solver CT-Hyb of TRIQS with the rotationally invariant formulation.
The CT Hyb algorithm is described in Phys. Rev. Lett 97, 076405, (2006) . For a discussion of density-density approximation with respect with the rotationnally invariant formulation, see e.g. Phys. Rev. B 86, 155107 (2012) . The ABINIT/CT Hyb implementation is discussed in http://dx.doi.org/10.1016/j.cpc.2016.04.003 . The TRIQS/CT Hyb implementation is described in Comp. Phys. Comm. 200, 274 (2016) . Before using it, it has to be installed following instructions available here. Starting from release 8.6.0, the interface is valid only for TRIQS 1.4 and TRIQS/CTHYB 1.4. An example of a config.ac file to compile ABINIT with TRIQS can be found in ~/doc/build/config-examples/ubu_gnu_4.9_triqs.ac. See the useful variables for CT-QMC solver: dmftctqmc_basis, dmftctqmc_check, dmftctqmc_correl, dmftctqmc_gmove, dmftctqmc_grnns, dmftctqmc_meas, dmftctqmc_mrka, dmftctqmc_mov, dmftctqmc_order, dmftctqmc_triqs_nleg, dmftqmc_l, dmftqmc_n, dmftqmc_seed, dmftqmc_therm
dmft_t2g¶
Mnemonics: Dynamical Mean Fied Theory: t2g orbitals
Characteristics: DEVELOP
Mentioned in topic(s): topic_DMFT
Variable type: integer
Dimensions: scalar
Default value: 0
Test list (click to open). Rarely used, [5/973] in all abinit tests, [0/118] in abinit tutorials
Can be set to 1 only if in cubic symmetry. It enables one to carry a DFT+DMFT calculations only on t2g orbitals.
dmft_tolfreq¶
Mnemonics: Dynamical Mean Fied Theory: TOLerance on DFT correlated electron occupation matrix for the definition of the FREQuency grid
Characteristics: DEVELOP
Mentioned in topic(s): topic_DMFT
Variable type: real
Dimensions: scalar
Default value: 0.0001
Test list (click to open). Rarely used, [2/973] in all abinit tests, [0/118] in abinit tutorials
The LDA occupation matrix for correlated electrons can be computed directly. It can be compared to the calculation of the same quantity using LDA Green’s function, a sum over Matsubara frequencies and a projection over correlated orbitals. Because the Matsubara grid is finite, the two quantities differ. If this difference is larger than dmft_tolfreq, then the code stops and an error message is given.
dmft_tollc¶
Mnemonics: Dynamical Mean Fied Theory: TOLerance on Local Charge for convergence of the DMFT loop
Characteristics: DEVELOP
Mentioned in topic(s): topic_DMFT
Variable type: real
Dimensions: scalar
Default value: 1e-05
Test list (click to open). Rarely used, [1/973] in all abinit tests, [0/118] in abinit tutorials
- v6: t45.in
Tolerance for the variation of Local Charge during iterations of the DMFT Loop. The default value is good for fast calculations. However, to obtain good convergence of the DFT Loop, the DMFT Loop needs a better convergence criterion.
dmftbandf¶
Mnemonics: Dynamical Mean Field Theory: BAND: Final
Characteristics: DEVELOP
Mentioned in topic(s): topic_DMFT
Variable type: integer
Dimensions: scalar
Default value: 0
Test list (click to open). Moderately used, [23/973] in all abinit tests, [0/118] in abinit tutorials
dmftbandf is the last band taken into account in the Projected Local Orbitals scheme of DFT+DMFT. With dmftbandi, they define the energy window used to define Wannier Functions. (see Amadon, B., Lechermann, F., Georges, A., Jollet, F., Wehling, T. O., and Lichtenstein, A. I. Phys. Rev. B 77(20), (2008).)
dmftbandi¶
Mnemonics: Dynamical Mean Field Theory: BAND: Initial
Characteristics: DEVELOP
Mentioned in topic(s): topic_DMFT
Variable type: integer
Dimensions: scalar
Default value: 0
Test list (click to open). Moderately used, [23/973] in all abinit tests, [0/118] in abinit tutorials
dmftbandi is the first band taken into account in the Projected Local Orbitals scheme of LDA+DMFT. With dmftbandf, they define the energy window used to define Wannier Functions. (see Amadon, B., Lechermann, F., Georges, A., Jollet, F., Wehling, T. O., and Lichtenstein, A. I. Phys. Rev. B 77(20), (2008).)
dmftcheck¶
Mnemonics: Dynamical Mean Fied Theory: CHECKs
Characteristics: DEVELOP
Mentioned in topic(s): topic_DMFT
Variable type: integer
Dimensions: scalar
Default value: 0
Test list (click to open). Moderately used, [18/973] in all abinit tests, [0/118] in abinit tutorials
Only for developer purposes. (Introduced by B. Amadon, v6.1.0)
dmftctqmc_check¶
Mnemonics: Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo CHECK
Characteristics: DEVELOP
Mentioned in topic(s): topic_DMFT
Variable type: integer
Dimensions: scalar
Default value: 0
Only relevant if: dmft_solv==5
Test list (click to open). Rarely used, [4/973] in all abinit tests, [0/118] in abinit tutorials
Check the fast calculations during the Monte Carlo simulation with very slow but robust methods. Should only be used for debugging.
- 0 → No check.
- 1 → Check the overlap calculations (Impurity operator).
- 2 → Check the update of M matrix calculation (Bath operator).
- 3 → Check both.
dmftctqmc_correl¶
Mnemonics: Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo CORRELations
Characteristics: DEVELOP
Mentioned in topic(s): topic_DMFT
Variable type: integer
Dimensions: scalar
Default value: 0
Only relevant if: dmft_solv==5
Test list (click to open). Rarely used, [4/973] in all abinit tests, [0/118] in abinit tutorials
Flag to compute statistics about segments and anti-segments during the simulation. Slow down the simulation.
- 0 → Nothing done
- 1 → Calculations performed and written in “Correlation.dat” file
dmftctqmc_gmove¶
Mnemonics: Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo Global MOVEs
Characteristics: DEVELOP
Mentioned in topic(s): topic_DMFT
Variable type: integer
Dimensions: scalar
Default value: 0
Only relevant if: dmft_solv==5
Test list (click to open). Rarely used, [4/973] in all abinit tests, [0/118] in abinit tutorials
Default is no global moves. The value of this variable is the modulo used to try a global move. A value of 5000 means that a global move is tried every 5000 Monte Carlo sweep.
dmftctqmc_grnns¶
Mnemonics: Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo GReeNs NoiSe
Characteristics: DEVELOP
Mentioned in topic(s): topic_DMFT
Variable type: integer
Dimensions: scalar
Default value: 0
Only relevant if: dmft_solv==5
Test list (click to open). Rarely used, [4/973] in all abinit tests, [0/118] in abinit tutorials
Compute the statistical noise for each time slice of each green function. This is a good approximation only if there is enough Monte Carlo sweeps per cpu.
- 0 → Nothing
- 1 → Do it and write the noise in the “Gtau.dat” file.
dmftctqmc_meas¶
Mnemonics: Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo MEASurements
Characteristics: DEVELOP
Mentioned in topic(s): topic_DMFT
Variable type: integer
Dimensions: scalar
Default value: 1
Only relevant if: dmft_solv==5
Test list (click to open). Rarely used, [4/973] in all abinit tests, [0/118] in abinit tutorials
The modulo used to measure the interaction energy and the number of electrons. Example: 2 means the measure is perform every two sweeps.
dmftctqmc_mov¶
Mnemonics: Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo MOVie
Characteristics: DEVELOP
Mentioned in topic(s): topic_DMFT
Variable type: integer
Dimensions: scalar
Default value: 0
Only relevant if: dmft_solv==5
Test list (click to open). Rarely used, [4/973] in all abinit tests, [0/118] in abinit tutorials
Print a latex file per cpu displaying the full simulation. This option should only be use with very small number (<1000) of Monte Carlo sweeps since it requires a lot of I/O band width.
- 0 → Nothing
- 1 → Write the “Movie_id.dat” file where id is the MPI rank of each process
dmftctqmc_mrka¶
Mnemonics: Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo MARKov Analysis
Characteristics: DEVELOP
Mentioned in topic(s): topic_DMFT
Variable type: integer
Dimensions: scalar
Default value: 0
Only relevant if: dmft_solv==5
Test list (click to open). Rarely used, [4/973] in all abinit tests, [0/118] in abinit tutorials
Measure the time evolution of the number of electrons for each orbital and perform a fourier transform. The result can be plotted using the “Markov_id.dat” file
- 0 → Nothing
- 1 → Do it and write the noise in the “Markov_id.dat” file where id is the rank of each MPI process.
dmftctqmc_order¶
Mnemonics: Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo perturbation ORDER
Characteristics: DEVELOP
Mentioned in topic(s): topic_DMFT
Variable type: integer
Dimensions: scalar
Default value: 0
Only relevant if: dmft_solv==5
Test list (click to open). Rarely used, [4/973] in all abinit tests, [0/118] in abinit tutorials
Print a file containing the statistic distribution of the number of segments per orbital. The maximal order taken into account dmftctqmc_order: 50 means that we have the statistic distribution from 0 to 50 segments. The result is written in the “Perturbation.dat” file.
dmftctqmc_triqs_nleg¶
Mnemonics: Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo perturbation of TRIQS, Number of LEGendre polynomials
Characteristics: DEVELOP
Mentioned in topic(s): topic_DMFT
Variable type: integer
Dimensions: scalar
Default value: 30
Only relevant if: dmft_solv in [6, 7]
Test list (click to open). Rarely used, [2/973] in all abinit tests, [0/118] in abinit tutorials
Specify the number of Legendre polynomials used for the calculation of Green’s function in CTQMC code from the library TRIQS. Default is 30. The value of coefficients are given in file whose name ending is “Legendre_coefficient.dat”. (see also Phys. Rev. B 84, 075145 (2010))
dmftqmc_l¶
Mnemonics: Dynamical Mean Fied Theory: Quantum Monte Carlo time sLices
Characteristics: DEVELOP
Mentioned in topic(s): topic_DMFT
Variable type: integer
Dimensions: scalar
Default value: 0
Only relevant if: dmft_solv >= 4
Test list (click to open). Moderately used, [10/973] in all abinit tests, [0/118] in abinit tutorials
Number of time slices used to represent the time green function. This value should be carefully chosen according to Niquist frequency and the tsmear value.
dmftqmc_n¶
Mnemonics: Dynamical Mean Fied Theory: Quantum Monte Carlo Number of sweeps
Characteristics: DEVELOP
Mentioned in topic(s): topic_DMFT
Variable type: real
Dimensions: scalar
Default value: 0.0
Only relevant if: dmft_solv >= 4
Test list (click to open). Moderately used, [10/973] in all abinit tests, [0/118] in abinit tutorials
Number of Monte Carlo sweeps. Should be at least 10^6.
dmftqmc_seed¶
Mnemonics: Dynamical Mean Fied Theory: Quantum Monte Carlo SEED
Characteristics: DEVELOP
Mentioned in topic(s): topic_DMFT
Variable type: integer
Dimensions: scalar
Default value: jdtset
Only relevant if: dmft_solv >= 4
Test list (click to open). Rarely used, [2/973] in all abinit tests, [0/118] in abinit tutorials
Seed to initilize the random number generator. Should not be relevant except for testing purpose. NOTE: If the CT-QMC (dmft_solv=5) is used on many CPUs, each CPU initializes its random number generator with dmftqmc_seed+rank where rank is the rank of the cpu in the MPI communicator.
dmftqmc_therm¶
Mnemonics: Dynamical Mean Fied Theory: Quantum Monte Carlo THERMalization
Characteristics: DEVELOP
Mentioned in topic(s): topic_DMFT
Variable type: integer
Dimensions: scalar
Default value: 1000
Only relevant if: dmft_solv == 5
Test list (click to open). Rarely used, [9/973] in all abinit tests, [0/118] in abinit tutorials
Number of Monte Carlo sweeps for the thermalization