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https://github.com/triqs/dft_tools
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Reshuffled doc on SOC and Basisrotations
This commit is contained in:
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@ -33,8 +33,16 @@ DFT+DMFT
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guide/dftdmft_singleshot
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guide/dftdmft_singleshot
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guide/dftdmft_selfcons
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guide/dftdmft_selfcons
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guide/Sr2RuO4
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guide/BasisRotation
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Advanced Topics
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---------------
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.. toctree::
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:maxdepth: 2
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guide/basisrotation
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guide/soc
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guide/removeorbitals
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Postprocessing
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Postprocessing
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--------------
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--------------
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@ -1,16 +1,15 @@
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.. _plovasp:
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.. _basisrotation:
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Numerical Treatment of the Sign-Problem: Basis Rotations
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Numerical Treatment of the Sign-Problem: Basis Rotations
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=======
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=======
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When performing calculations with off-diagonal complex hybridisation or local Hamiltonian, one is
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When performing calculations with off-diagonal terms in the hybridisation function or in the local Hamiltonian, one is
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often limited by the fermionic sign-problem. However, as the sign is no
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often limited by the fermionic sign-problem slowing down the QMC calculations significantly. This can occur for instance if the crystal shows locally rotated or distorted cages, or when spin-orbit coupling is included. The examples for this are included in the :ref:`tutorials` of this documentation.
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physical observable, one can try to improve the calculation by rotating
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to another basis.
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While the choice of basis to perform the calculation in can be chosen
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However, as the fermonic sign in the QMC calculation is no
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arbitrarily, two choices which have shown good results are the basis
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physical observable, one can try to improve the calculation by rotating
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which diagonalizes the local Hamiltonian or the density matrix of then
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to another basis. While this basis can in principle be chosen arbitrarily,
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two choices which have shown good results; name the basis sets that diagonalize the local Hamiltonian or the local density matrix of the
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system.
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system.
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The transformation matrix can be stored in the :class:`BlockStructure` and the
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The transformation matrix can be stored in the :class:`BlockStructure` and the
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@ -21,7 +20,7 @@ and :meth:`put_Sigma` (see below).
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Finding the Transformation Matrix
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Finding the Transformation Matrix
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-----------------
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-----------------
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The :class:`TransBasis` class offers a simple mehod to calculate the transformation
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The :class:`TransBasis` class offers a simple method to calculate the transformation
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matrices to a basis where either the local Hamiltonian or the density matrix
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matrices to a basis where either the local Hamiltonian or the density matrix
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is diagonal::
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is diagonal::
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@ -46,9 +45,10 @@ One can transform Green's functions manually using the :meth:`convert_gf` method
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Automatic transformation during the DMFT loop
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Automatic transformation during the DMFT loop
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-----------------
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-----------------
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During a DMFT loop one is switching back and forth between Sumk-Space and Solver-Space
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During a DMFT loop one is often switching back and forth between the unrotated basis (Sumk-Space) and the rotated basis that is used by the QMC Solver. However, this need not be done manually each time. Instead,
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in each iteration. Once the block_structure.transformation property is set, this can be
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once the block_structure.transformation property is set as shown above, this is
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done automatically::
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done automatically, meaning that :class:`SumkDFT`'s :meth:`extract_G_loc`
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and :meth:`put_Sigma` are doing the transformations by default::
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for it in range(iteration_offset, iteration_offset + n_iterations):
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for it in range(iteration_offset, iteration_offset + n_iterations):
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# every GF is in solver space here
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# every GF is in solver space here
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21
doc/guide/Sr2MgOsO6/Sr2MgOsO6.indmftpr
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doc/guide/Sr2MgOsO6/Sr2MgOsO6.indmftpr
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5 ! Nsort
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2 1 1 4 2 ! Mult(Nsort)
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3 ! lmax
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complex ! choice of angular harmonics
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0 0 0 0 ! l included for each sort
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0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
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cubic ! choice of angular harmonics
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0 0 2 0 ! l included for each sort
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0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
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0 ! SO flag
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complex ! choice of angular harmonics
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0 0 0 0 ! l included for each sort
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0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
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complex ! choice of angular harmonics
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0 0 0 0 ! l included for each sort
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0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
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complex
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0 0 0 0
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0 0 0 0
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-0.088 0.43 ! 0.40 gives warnings, 0.043 gives occ 1.996
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0.04301
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72
doc/guide/Sr2MgOsO6/Sr2MgOsO6.struct
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doc/guide/Sr2MgOsO6/Sr2MgOsO6.struct
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Sr2MgOsO6 s-o calc. M|| 0.00 0.00 1.00
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B 5 87
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RELA
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10.507954 10.507954 14.968880 90.000000 90.000000 90.000000
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ATOM -1: X=0.00000000 Y=0.50000000 Z=0.75000000
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MULT= 2 ISPLIT=-2
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-1: X=0.50000000 Y=0.00000000 Z=0.75000000
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Sr 2+ NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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0.0000000 1.0000000 0.0000000
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0.0000000 0.0000000 1.0000000
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ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000
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MULT= 1 ISPLIT=-2
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Os 6+ NPT= 781 R0=.000005000 RMT= 1.94 Z: 76.00000
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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0.0000000 1.0000000 0.0000000
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0.0000000 0.0000000 1.0000000
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ATOM -3: X=0.00000000 Y=0.00000000 Z=0.50000000
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MULT= 1 ISPLIT=-2
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Mg 2+ NPT= 781 R0=.000100000 RMT= 1.89 Z: 12.00000
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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0.0000000 1.0000000 0.0000000
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0.0000000 0.0000000 1.0000000
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ATOM -4: X=0.74270000 Y=0.21790000 Z=0.00000000
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MULT= 4 ISPLIT= 8
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-4: X=0.25730000 Y=0.78210000 Z=0.00000000
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-4: X=0.21790000 Y=0.25730000 Z=0.00000000
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-4: X=0.78210000 Y=0.74270000 Z=0.00000000
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O 2- NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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0.0000000 1.0000000 0.0000000
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0.0000000 0.0000000 1.0000000
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ATOM -5: X=0.00000000 Y=0.00000000 Z=0.75390000
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MULT= 2 ISPLIT=-2
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-5: X=0.00000000 Y=0.00000000 Z=0.24610000
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O 2- NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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0.0000000 1.0000000 0.0000000
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0.0000000 0.0000000 1.0000000
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8 NUMBER OF SYMMETRY OPERATIONS
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0-1 0 0.00000000
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1 0 0 0.00000000
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0 0-1 0.00000000
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1
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-1 0 0 0.00000000
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0-1 0 0.00000000
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0 0-1 0.00000000
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2
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1 0 0 0.00000000
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0 1 0 0.00000000
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0 0-1 0.00000000
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3
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0-1 0 0.00000000
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1 0 0 0.00000000
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0 0 1 0.00000000
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4
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0 1 0 0.00000000
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-1 0 0 0.00000000
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0 0-1 0.00000000
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5
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-1 0 0 0.00000000
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0-1 0 0.00000000
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0 0 1 0.00000000
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6
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1 0 0 0.00000000
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0 1 0 0.00000000
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0 0 1 0.00000000
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7
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0 1 0 0.00000000
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-1 0 0 0.00000000
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0 0 1 0.00000000
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8
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doc/guide/Sr2MgOsO6/Sr2MgOsO6_SOC.indmftpr
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doc/guide/Sr2MgOsO6/Sr2MgOsO6_SOC.indmftpr
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5 ! Nsort
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2 1 1 4 2 ! Mult(Nsort)
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3 ! lmax
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complex ! choice of angular harmonics
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0 0 0 0 ! l included for each sort
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0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
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cubic ! choice of angular harmonics
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0 0 2 0 ! l included for each sort
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0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
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1 ! SO flag
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complex ! choice of angular harmonics
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0 0 0 0 ! l included for each sort
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0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
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complex ! choice of angular harmonics
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0 0 0 0 ! l included for each sort
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0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
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complex
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0 0 0 0
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0 0 0 0
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-0.088 0.43 ! 0.40 gives warnings, 0.043 gives occ 1.996
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0.04301
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@ -1,40 +0,0 @@
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.. _Sr2RuO4:
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Spin-orbit coupled calculations (single-shot)
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=============================================
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There are two main ways of including the spin-orbit coupling (SO) term into
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DFT+DMFT calculations:
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- by performing a DFT calculation including SO and then doing a DMFT calculation on top, or
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- by performing a DFT calculation without SO and then adding the SO term on the model level.
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Treatment of SO in DFT
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----------------------
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For now, TRIQS/DFTTools does only work with Wien2k when performing calculations with SO.
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Of course, the general Hk framework is also possible.
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But the way VASP treats SO is fundamentally different to the way Wien2k treats it and the interface does not handle that at the moment.
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Therefore, this guide assumes that Wien2k is being used.
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First, a Wien2k calculation including SO has to be performed.
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For details, we refer the reader to the documentation of Wien2k.
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The interface to Wien2k only works when the DFT calculation is done both spin-polarized and with SO (that means that you have to initialize the Wien2k calculation accordingly and then run with ``runsp -sp``).
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Performing the projection
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~~~~~~~~~~~~~~~~~~~~~~~~~
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Note that the final ``x lapw2 -almd -so -up`` and ``x lapw2 -almd -so -dn`` have to be run *on a single core*, which implies that, before, ``x lapw1 -up``, ``x lapw2 -dn``, and ``x lapwso -up`` have to be run in single-core mode (once).
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In the ``case.indmftpr`` file, the spin-orbit flag has to be set to ``1`` for the correlated atoms.
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For example, for the compound Sr\ :sub:`2`\ RuO\ :sub:`4`, with the struct file :download:`Sr2RuO4.struct <Sr2RuO4/Sr2RuO4.struct>`, we would e.g. use the ``indmftpr`` file :download:`found here <Sr2RuO4/Sr2RuO4.indmftpr>`.
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Then, ``dmftproj -sp -so`` has to be called.
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As usual, it is important to check for warnings (e.g., about eigenvalues of the overlap matrix) in the output of ``dmftproj`` and adapt the window until these warnings disappear.
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Note that in presence of SO, it is not possible to project only onto the :math:`t_{2g}` subshell because it is not an irreducible representation.
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A redesign of the orthonormalization procedure might happen in the long term, which might allow that.
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We strongly suggest using the :py:meth:`.dos_wannier_basis` functionality of the :py:class:`.SumkDFTTools` class (see :download:`calculate_dos_wannier_basis.py <Sr2RuO4/calculate_dos_wannier_basis.py>`) and compare the Wannier-projected orbitals to the original DFT DOS (they should be more or less equal).
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Note that, with SO, there are usually off-diagonal elements of the spectral function, which can also be imaginary.
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The imaginary part can be found in the third column of the files ``DOS_wann_...``.
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doc/guide/removeorbitals.rst
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doc/guide/removeorbitals.rst
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.. _removeorbitals:
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Reducing the number of orbitals for the Solver
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==============================================
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To be done...
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doc/guide/soc.rst
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doc/guide/soc.rst
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.. _soc:
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Spin-orbit coupled calculations (single-shot)
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=============================================
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There are two main ways of including the spin-orbit coupling (SOC) term into
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DFT+DMFT calculations:
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- by performing a DFT calculation including SOC and then doing a DMFT calculation on top, or
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- by performing a DFT calculation without SOC and then adding the SOC term on the model level.
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Treatment of SOC in DFT
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-----------------------
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For now, TRIQS/DFTTools does only work with Wien2k when performing calculations with SO.
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The treatment of SOC in the VASP package is fundamentally different to the way Wien2k treats it, and the interface does not handle that at the moment.
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Therefore, this guide describes how to do an AOC calculation using the Wien2k DFT package.
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First, a Wien2k calculation including SOC has to be performed.
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For details, we refer the reader to the documentation of Wien2k. As a matter of fact, we need the output for the DFT band structure for both spin directions explicitly. That means that one needs to do a spin-polarised DFT calculation with SOC, but, however, with magnetic moment set to zero. In the Wien2k initialisation procedure, one can choose for the option -nom when ``lstart`` is called. This means that the charge densities are initialised without magnetic splitting. The SOC calculation is then performed in a standard way as described in the Wien2k manual.
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Performing the projection
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~~~~~~~~~~~~~~~~~~~~~~~~~
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Note that the final ``x lapw2 -almd -so -up`` and ``x lapw2 -almd -so -dn`` have to be run *on a single core*, which implies that, before, ``x lapw2 -up``, ``x lapw2 -dn``, and ``x lapwso -up`` have to be run in single-core mode (at least once).
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In the ``case.indmftpr`` file, the spin-orbit flag has to be set to ``1`` for the correlated atoms.
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For example, for the compound Sr\ :sub:`2`\ MgOsO\ :sub:`6`, with the struct file :download:`Sr2MgOsO6.struct <Sr2MgOsO6/Sr2MgOsO6.struct>`, we would, e.g., use the ``indmftpr`` file :download:`found here <Sr2MgOsO6/Sr2MgOsO6_SOC.indmftpr>`.
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Then, ``dmftproj -sp -so`` has to be called.
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As usual, it is important to check for warnings (e.g., about eigenvalues of the overlap matrix) in the output of ``dmftproj`` and adapt the window until these warnings disappear.
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Note that in presence of SOC, it is not possible to project only onto the :math:`t_{2g}` subshell because it is not an irreducible representation.
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We strongly suggest using the :py:meth:`.dos_wannier_basis` functionality of the :py:class:`.SumkDFTTools` class (see :download:`calculate_dos_wannier_basis.py <Sr2RuO4/calculate_dos_wannier_basis.py>`) and compare the Wannier-projected orbitals to the original DFT DOS (they should be more or less equal).
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Note that, with SOC, there are usually off-diagonal elements of the spectral function, which can also be imaginary.
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The imaginary part can be found in the third column of the files ``DOS_wann_...``.
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After the projection, one can proceed with the DMFT calculation. However, two things need to be noted here. First, since the spin is not a good quantum number any more, there are off-diagonal elements in the hybridisation function and the local Hamiltonian coupling the two spin directions. This will eventually lead to a fermonic sign problem when QMC is used as a impurity solver. Second, although the :math:`e_{g}` subshell needs to be included in the projection, it can in many cases be neglected in the solution of the Anderson impurity model, after a transformation to a rotated local basis is done. This basis diagonalising the local Hamiltonian in the presence of SOC, is often called the numerical j-Basis. How rotations are performed is described in :ref:`basisrotation`, and the cutting of the orbitals in :ref:`removeorbitals`.
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A DMFT calculation including SOC for Sr2MgOsO6 is included in the :ref:`tutorials`.
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