LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-11-07 06:33:48 +01:00
Code Issues Releases Wiki Activity

self consistent part updated

Browse Source
This commit is contained in:
aichhorn 2015-08-14 15:12:35 +02:00
parent 5ebedd8d85
commit 365f77d623
5 changed files with 173 additions and 172 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
doc/documentation.rst
View File

@ -24,8 +24,8 @@ User guide
guide/conversion guide/conversion
guide/dftdmft_singleshot guide/dftdmft_singleshot
guide/dftdmft_selfcons guide/dftdmft_selfcons
guide/full_tutorial
guide/analysis guide/analysis
guide/full_tutorial
guide/transport guide/transport

90
doc/guide/dftdmft_selfcons.rst
View File

@ -6,28 +6,30 @@ Full charge self consistency
Wien2k + dmftproj Wien2k + dmftproj
----------------- -----------------
.. warning::
TO BE UPDATED!
.. warning:: .. warning::
Before using this tool, you should be familiar with the band-structure package :program:`Wien2k`, since Before using this tool, you should be familiar with the band-structure package :program:`Wien2k`, since
the calculation is controlled by the :program:`Wien2k` scripts! See also the :download:`dmftproj tutorial<images_scripts/TutorialDmftproj.pdf>`. the calculation is controlled by the :program:`Wien2k` scripts! Be
sure that you also understand how :program:`dmftproj` is used to
construct the Wannier functions. For this step, see either sections
:ref:`conversion`, or the extensive :download:`dmftproj manual<images_scripts/TutorialDmftproj.pdf>`.
In order to do charge self-consistent calculations, we have to tell the band structure program about the In order to do charge self-consistent calculations, we have to tell the band structure program about the
changes in the charge density due to correlation effects. In the following, we discuss how to use the changes in the charge density due to correlation effects. In the following, we discuss how to use the
:program:`TRIQS` tools in combination with the :program:`Wien2k` program, although an extension to other :program:`TRIQS` tools in combination with the :program:`Wien2k` program.
codes is also possible.
We can use the DMFT script as introduced in sections :ref:`DFTDMFTmain` and :ref:`advanced`, with a few simple We can use the DMFT script as introduced in section :ref:`singleshot`,
with just a few simple
modifications. First, in order to be compatible with the :program:`Wien2k` standards, the DMFT script has to be modifications. First, in order to be compatible with the :program:`Wien2k` standards, the DMFT script has to be
named ``case.py``, where `case` is the name of the :program:`Wien2k` calculation, see the section named :file:`case.py`, where `case` is the place holder name of the :program:`Wien2k` calculation, see the section
:ref:`interfacetowien` for details. We can then set the variable `dft_filename` dynamically:: :ref:`conversion` for details. We can then set the variable `dft_filename` dynamically::
import os import os
dft_filename = os.getcwd().rpartition('/')[2] dft_filename = os.getcwd().rpartition('/')[2]
This sets the `dft_filename` to the name of the current directory. The remainder of the script is identical to This sets the `dft_filename` to the name of the current directory. The
that for one-shot calculations. Only at the very end do we have to calculate the modified charge density, remaining part of the script is identical to
that for one-shot calculations. Only at the very end we have to calculate the modified charge density,
and store it in a format such that :program:`Wien2k` can read it. Therefore, after the DMFT loop that we saw in the and store it in a format such that :program:`Wien2k` can read it. Therefore, after the DMFT loop that we saw in the
previous section, we symmetrise the self energy, and recalculate the impurity Green function:: previous section, we symmetrise the self energy, and recalculate the impurity Green function::
@ -48,15 +50,20 @@ First we find the chemical potential with high precision, and after that the rou
``SK.calc_density_correction(filename)`` calculates the density matrix including correlation effects. The result ``SK.calc_density_correction(filename)`` calculates the density matrix including correlation effects. The result
is stored in the file `dft_filename.qdmft`, which is later read by the :program:`Wien2k` program. The last statement saves is stored in the file `dft_filename.qdmft`, which is later read by the :program:`Wien2k` program. The last statement saves
the chemical potential into the hdf5 archive. the chemical potential into the hdf5 archive.
We need also the correlation energy, which we evaluate by the Migdal formula:: We need also the correlation energy, which we evaluate by the Migdal formula::
correnerg = 0.5 * (S.G_iw * S.Sigma_iw).total_density() correnerg = 0.5 * (S.G_iw * S.Sigma_iw).total_density()
Other ways of calculating the correlation energy are possible, for
instance a direct measurment of the expectation value of the
interacting hamiltonian. However, the Migdal formula works always,
independent of the solver that is used to solve the impurity problem.
From this value, we substract the double counting energy:: From this value, we substract the double counting energy::
correnerg -= SK.dc_energ[0] correnerg -= SK.dc_energ[0]
and save this value too:: and save this value in the file, too::
if (mpi.is_master_node()): if (mpi.is_master_node()):
f=open(dft_filename+'.qdmft','a') f=open(dft_filename+'.qdmft','a')
@ -68,34 +75,55 @@ where you will apply this method. That is the reason why we give the index `0` i
If you have more than one correlated atom in the unit cell, but all of them If you have more than one correlated atom in the unit cell, but all of them
are equivalent atoms, you have to multiply the `correnerg` by their multiplicity before writing it to the file. are equivalent atoms, you have to multiply the `correnerg` by their multiplicity before writing it to the file.
The multiplicity is easily found in the main input file of the :program:`Wien2k` package, i.e. `case.struct`. In case of The multiplicity is easily found in the main input file of the :program:`Wien2k` package, i.e. `case.struct`. In case of
non-equivalent atoms, the correlation energy has to be calculated for all of them separately (FOR EXPERTS ONLY). non-equivalent atoms, the correlation energy has to be calculated for
all of them separately and summed up.
As mentioned above, the calculation is controlled by the :program:`Wien2k` scripts and not by :program:`python` As mentioned above, the calculation is controlled by the :program:`Wien2k` scripts and not by :program:`python`
routines. Therefore, at the command line, you start your calculation for instance by:: routines. You should think of replacing the lapw2 part of the
:program:`Wien2k` self-consistency cycle by
me@home $ run -qdmft -i 10 | `lapw2 -almd`
| `dmftproj`
| `pytriqs case.py`
| `lapw2 -qdmft`
The flag `-qdmft` tells the script that the density matrix including correlation effects is to be read in from the `case.qdmft` In other words, for the calculation of the density matrix in lapw2, we
file and that 10 self-consistency iterations are to be done. If you run the code on a parallel machine, you can specify the number of add the DMFT corrections through our python scripts.
nodes to be used with the `-np` flag:: Therefore, at the command line, you start your calculation for instance by:
me@home $ run -qdmft -np 64 -i 10 `me@home $ run -qdmft 1 -i 10`
In that case, you have to give the proper `MPI` execution statement, e.g. `mpiexec`, in the `run_lapw` script (see the The flag `-qdmft` tells the :program:`Wien2k` script that the density
corresponding :program:`Wien2k` documentation). In many cases it is advisable to start from a converged one-shot matrix including correlation effects is to be read in from the
calculation. `case.qdmft` file, and that you want the code to run on one computing
core only. Moreover, we ask for 10 self-consistency iterations are to be
done. If you run the code on a parallel machine, you can specify the
number of nodes to be used:
For practical purposes, you keep the number of DMFT loops within one DFT cycle low, or even to `loops=1`. If you encouter `me@home $ run -qdmft 64 -i 10`
In that case, you will run on 64 computing cores. As standard setting,
we use `mpirun` as the proper MPI execution statement. If you happen
to have a differnet, non-standard MPI setup, you have to give the
proper MPI execution statement, in the `run_lapw` script (see the
corresponding :program:`Wien2k` documentation).
In many cases it is advisable to start from a converged one-shot
calculation. For practical purposes, you keep the number of DMFT loops
within one DFT cycle low, or even to `loops=1`. If you encouter
unstable convergence, you have to adjust the parameters such as unstable convergence, you have to adjust the parameters such as
`loops`, `mix`, or `Delta_mix` to improve the convergence. the number of DMFT loops, or some mixing of the self energy to improve
the convergence.
In the next section, :ref:`DFTDMFTtutorial`, we will see in a detailed In the section :ref:`DFTDMFTtutorial` we will see in a detailed
example how such a self consistent calculation is performed. example how such a self-consistent calculation is performed from scratch.
VASP + wannier90
----------------
.. warning::
IN PROGRESS!
Other DFT codes
---------------
The extension to other DFT codes is straight forward. As described
here, one needs to implement the correlated density matrix to be used
for the calculation of the charge density. This implementation will of
course depend on the DFT package, and might be easy to do or a quite
involved project. The formalism, however, is straight forward.

96
doc/guide/full_tutorial.rst
View File

@ -3,8 +3,11 @@
DFT+DMFT tutorial: Ce with Hubbard-I approximation DFT+DMFT tutorial: Ce with Hubbard-I approximation
================================================== ==================================================
In this tutorial we will perform DFT+DMFT :program:`Wien2k` calculations of the high-temperature :math:`\gamma`-phase of Ce employing the In this tutorial we will perform DFT+DMFT :program:`Wien2k`
Hubbard-I approximation for its localized *4f* shell. calculations from scratch, including all steps described in the
previous sections. As example, we take the high-temperature
:math:`\gamma`-phase of Ce employing the Hubbard-I approximation for
its localized *4f* shell.
Wien2k setup Wien2k setup
------------ ------------
@ -15,7 +18,7 @@ for the :math:`\gamma`-Ce fcc structure with lattice parameter of 9.75 a.u.
.. literalinclude:: Ce-gamma.struct .. literalinclude:: Ce-gamma.struct
We initalize non-magnetic :program:`Wien2k` calculations using the :program:`init` script as described in the same manual. We initalize non-magnetic :program:`Wien2k` calculations using the :program:`init` script as described in the same manual.
For this example we specify 3000 *k*-points in the full Brillouin zone For this example we specify 3000 :math:`\mathbf{k}`-points in the full Brillouin zone
and LDA exchange-correlation potential (*vxc=5*), other parameters are defaults. and LDA exchange-correlation potential (*vxc=5*), other parameters are defaults.
The Ce *4f* electrons are treated as valence states. The Ce *4f* electrons are treated as valence states.
Hence, the initialization script is executed as follows :: Hence, the initialization script is executed as follows ::
@ -25,15 +28,18 @@ Hence, the initialization script is executed as follows ::
and then LDA calculations of non-magnetic :math:`\gamma`-Ce are performed by launching the :program:`Wien2k` :program:`run` script. and then LDA calculations of non-magnetic :math:`\gamma`-Ce are performed by launching the :program:`Wien2k` :program:`run` script.
These self-consistent LDA calculations will typically take a couple of minutes. These self-consistent LDA calculations will typically take a couple of minutes.
DMFTPROJ Wannier orbitals: dmftproj
-------- --------------------------
Then we create :file:`Ce-gamma.indmftpr` file specifying parameters for construction of Wannier orbitals representing *4f* states: Then we create the :file:`Ce-gamma.indmftpr` file specifying parameters for construction of Wannier orbitals representing *4f* states:
.. literalinclude:: Ce-gamma.indmftpr .. literalinclude:: Ce-gamma.indmftpr
First three lines give the number of inequivalent sites, their multiplicity (to be in accordance with the *struct* file) and the maximum orbital quantum number :math:`l_{max}` As we learned in the section :ref:`conversion`, the first three lines
The following four lines describe the treatment of Ce *spdf* orbitals by the :program:`dmftproj` program :: give the number of inequivalent sites, their multiplicity (to be in
accordance with the *struct* file) and the maximum orbital quantum
number :math:`l_{max}`.
The following four lines describe the treatment of Ce *spdf* orbitals by the :program:`dmftproj` program::
complex complex
1 1 1 2 ! l included for each sort 1 1 1 2 ! l included for each sort
@ -41,19 +47,21 @@ The following four lines describe the treatment of Ce *spdf* orbitals by the :pr
0 0
where `complex` is the choice for the angular basis to be used (spherical complex harmonics), in the next line we specify, for each orbital where `complex` is the choice for the angular basis to be used (spherical complex harmonics), in the next line we specify, for each orbital
quantum number, whether it is treated as correlated ('2') and, hence, the corresponding Wannier orbitals will be generated or uncorrelated ('1'). quantum number, whether it is treated as correlated ('2') and, hence, the corresponding Wannier orbitals will be generated, or uncorrelated ('1').
In the latter case the :program:`dmftproj` program will generate projectors to be used in calculations of corresponding partial densities of states (see below). In the latter case the :program:`dmftproj` program will generate projectors to be used in calculations of corresponding partial densities of states (see below).
In the present case we choose the fourth (i. e. *f*) orbitals as correlated. In the present case we choose the fourth (i. e. *f*) orbitals as correlated.
The next line specify the number of irreducible representations into which a given correlated shell should be split (or The next line specify the number of irreducible representations into which a given correlated shell should be split (or
'0' if no splitting is desired, as in the present case). The fourth line specifies whether the spin-orbit interaction should be switched on ('1') or off ('0', as in the present case). '0' if no splitting is desired, as in the present case). The fourth line specifies whether the spin-orbit interaction should be switched on ('1') or off ('0', as in the present case).
Finally, the last line iof the file :: Finally, the last line of the file ::
-.40 0.40 ! Energy window relative to E_f -.40 0.40 ! Energy window relative to E_f
specify the energy window for Wannier functions' construction. For a more complete description of :program:`dmftproj` options see its manual. specifies the energy window for Wannier functions' construction. For a
more complete description of :program:`dmftproj` options see its
manual.
To prepaire input data for :program:`dmftproj` we execute :program:`lapw2` with the `-almd` option :: To prepare input data for :program:`dmftproj` we execute lapw2 with the `-almd` option ::
x lapw2 -almd x lapw2 -almd
@ -74,18 +82,15 @@ DMFT setup: Hubbard-I calculations in TRIQS
-------------------------------------------- --------------------------------------------
In order to run DFT+DMFT calculations within Hubbard-I we need the corresponding python script, :ref:`Ce-gamma_script`. In order to run DFT+DMFT calculations within Hubbard-I we need the corresponding python script, :ref:`Ce-gamma_script`.
It is generally similar to the script for the case of DMFT calculations with the CT-QMC solver (see :ref:`advanced`), It is generally similar to the script for the case of DMFT calculations with the CT-QMC solver (see :ref:`dftdmft_singleshot`),
however there are also some differences. First, instead of *pytriqs.applications.dft.solver_multiband* we import Hubbard-I solver :: however there are also some differences. First difference is that we import the Hubbard-I solver by::
from pytriqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver from pytriqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver
The Hubbard-I solver is very fast and we do not need to take into account the DFT blocking structure or use any approximation for the *U*-matrix :: The Hubbard-I solver is very fast and we do not need to take into account the DFT block structure or use any approximation for the *U*-matrix.
We load and convert the :program:`dmftproj` output and initialize the
use_blocks = False # use bloc structure from DFT input :class:`SumkDFT` class as described in :ref:`conversion` and
use_matrix = True # use the U matrix calculated from Slater coefficients instead of (U+2J, U, U-J) :ref:`singleshot` and then set up the Hubbard-I solver ::
We load and convert the :program:`dmftproj` output and initialize the *SumkDFT* class as described in :ref:`DFTDMFTmain` and :ref:`advanced` and then set up the Hubbard-I solver ::
S = Solver(beta = beta, l = l) S = Solver(beta = beta, l = l)
@ -106,10 +111,10 @@ The `Solver.solve(U_int, J_hund)` statement has two necessary parameters, the Hu
* `Iteration_Number`: the iteration number of the DMFT loop. Used only for printing. By default `Iteration_Number=1` * `Iteration_Number`: the iteration number of the DMFT loop. Used only for printing. By default `Iteration_Number=1`
* `Test_Convergence`: convergence criterion. Once the self-energy is converged below `Test_Convergence` the Hubbard-I solver is not called anymore. By default `Test_Convergence=0.0001`. * `Test_Convergence`: convergence criterion. Once the self-energy is converged below `Test_Convergence` the Hubbard-I solver is not called anymore. By default `Test_Convergence=0.0001`.
We need also to introduce some changes in the DMFT loop with respect that used for CT-QMC calculations in :ref:`advanced`. We need also to introduce some changes in the DMFT loop with respect that used for CT-QMC calculations in :ref:`singleshot`.
The hybridization function is neglected in the Hubbard-I approximation, and only non-interacting level The hybridization function is neglected in the Hubbard-I approximation, and only non-interacting level
positions (:math:`\hat{\epsilon}=-\mu+\langle H^{ff} \rangle - \Sigma_{DC}`) are required. positions (:math:`\hat{\epsilon}=-\mu+\langle H^{ff} \rangle - \Sigma_{DC}`) are required.
Hence, instead of computing `S.G0` as in :ref:`advanced` we set the level positions:: Hence, instead of computing `S.G0` as in :ref:`singleshot` we set the level positions::
# set atomic levels: # set atomic levels:
eal = SK.eff_atomic_levels()[0] eal = SK.eff_atomic_levels()[0]
@ -120,36 +125,38 @@ Green's function and then save them in the hdf5 file .
Then the double counting is recalculated and the correlation energy is computed with the Migdal formula and stored in hdf5. Then the double counting is recalculated and the correlation energy is computed with the Migdal formula and stored in hdf5.
Finally, we compute the modified charge density and save it as well as correlational correction to the total energy in Finally, we compute the modified charge density and save it as well as correlational correction to the total energy in
:file:`Ce-gamma.qdmft` file, which is then read by :program:`lapw2` in the case of self-consistent DFT+DMFT calculations. :file:`Ce-gamma.qdmft` file, which is then read by lapw2 in the case of self-consistent DFT+DMFT calculations.
Running single-shot DFT+DMFT calculations Running single-shot DFT+DMFT calculations
------------------------------------------ ------------------------------------------
After having prepared the script one may run one-shot DMFT calculations by After having prepared the script one may run one-shot DMFT calculations by
executing :ref:`Ce-gamma_script` with :program:`pytriqs` on a single processor:: executing :ref:`Ce-gamma_script` with :program:`pytriqs` on a single processor:
pytriqs Ce-gamma.py `pytriqs Ce-gamma.py`
or in parallel mode:: or in parallel mode:
mpirun pytriqs Ce-gamma.py `mpirun -np 64 pytriqs Ce-gamma.py`
where :program:`mpirun` launches these calculations in parallel mode and where :program:`mpirun` launches these calculations in parallel mode and
enables MPI. The exact form of this command will, of course, depend on enables MPI. The exact form of this command will, of course, depend on
mpi-launcher installed in your system. mpi-launcher installed in your system, but the form above applies to
99% of the system setups.
Running self-consistent DFT+DMFT calculations Running self-consistent DFT+DMFT calculations
--------------------------------------------- ---------------------------------------------
Instead of doing one-shot run one may also perform fully self-consistent Instead of doing a one-shot run one may also perform fully self-consistent
DFT+DMFT calculations, as we will do in this tutorial. We launch these DFT+DMFT calculations, as we will do now. We launch these
calculations as follows :: calculations as follows :
run_triqs -qdmft `run -qdmft 1`
where `-qdmft` flag turns on DFT+DMFT calculations with :program:`Wien2k`. We where `-qdmft` flag turns on DFT+DMFT calculations with
:program:`Wien2k`, and one computing core. We
use here the default convergence criterion in :program:`Wien2k` (convergence to use here the default convergence criterion in :program:`Wien2k` (convergence to
0.1 mRy in energy). 0.1 mRy in energy).
@ -180,8 +187,9 @@ Post-processing and data analysis
Within Hubbard-I one may also easily obtain the angle-resolved spectral function (band Within Hubbard-I one may also easily obtain the angle-resolved spectral function (band
structure) and integrated spectral function (density of states or DOS). In structure) and integrated spectral function (density of states or DOS). In
difference with the CT-QMC approach one does not need to provide the difference with the CT-QMC approach one does not need to do an
real-frequency self-energy (see :ref:`analysis`) as it can be calculated directly analytic continuations to get the
real-frequency self-energy, as it can be calculated directly
in the Hubbard-I solver. in the Hubbard-I solver.
The corresponding script :ref:`Ce-gamma_DOS_script` contains several new parameters :: The corresponding script :ref:`Ce-gamma_DOS_script` contains several new parameters ::
@ -191,18 +199,28 @@ The corresponding script :ref:`Ce-gamma_DOS_script` contains several new paramet
N_om=2001 # number of points on the real-energy axis mesh N_om=2001 # number of points on the real-energy axis mesh
broadening = 0.02 # broadening (the imaginary shift of the real-energy mesh) broadening = 0.02 # broadening (the imaginary shift of the real-energy mesh)
Then one needs to load projectors needed for calculations of corresponding projected densities of states, as well as corresponding symmetries. To get access to analysing tools we initialize the `SumkDFTTools` class :: Then one needs to load projectors needed for calculations of
corresponding projected densities of states, as well as corresponding
symmetries::
Converter.convert_parpoj_input()
To get access to analysing tools we initialize the
:class:`SumkDFTTools` class ::
SK = SumkDFTTools(hdf_file=dft_filename+'.h5', use_dft_blocks=False) SK = SumkDFTTools(hdf_file=dft_filename+'.h5', use_dft_blocks=False)
Then after the solver initialization we load the previously calculated chemical potential and double-counting correction. Having set up atomic levels we then compute the atomic Green's function and self-energy on the real axis:: After the solver initialization, we load the previously calculated
chemical potential and double-counting correction. Having set up
atomic levels we then compute the atomic Green's function and
self-energy on the real axis::
S.set_atomic_levels( eal = eal ) S.set_atomic_levels( eal = eal )
S.GF_realomega(ommin=ommin, ommax = ommax, N_om=N_om,U_int=U_int,J_hund=J_hund) S.GF_realomega(ommin=ommin, ommax = ommax, N_om=N_om,U_int=U_int,J_hund=J_hund)
put it into SK class and then calculated the actual DOS:: put it into SK class and then calculated the actual DOS::
SK.dos_partial(broadening=broadening) SK.dos_parproj_basis(broadening=broadening)
We may first increase the number of **k**-points in BZ to 10000 by executing :program:`Wien2k` program :program:`kgen` :: We may first increase the number of **k**-points in BZ to 10000 by executing :program:`Wien2k` program :program:`kgen` ::

107
doc/guide/images_scripts/Ce-gamma.py
View File

@ -2,45 +2,43 @@ from pytriqs.applications.dft.sumk_dft import *
from pytriqs.applications.dft.converters.wien2k_converter import * from pytriqs.applications.dft.converters.wien2k_converter import *
from pytriqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver from pytriqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver
lda_filename = 'Ce-gamma'
import os
dft_filename = os.getcwd().rpartition('/')[2]
beta = 40 beta = 40
U_int = 6.00 U_int = 6.00
J_hund = 0.70 J_hund = 0.70
Loops = 5 # Number of DMFT sc-loops Loops = 5 # Number of DMFT sc-loops
Mix = 0.7 # Mixing factor in QMC Mix = 0.7 # Mixing factor in QMC
DC_type = 0 # 0...FLL, 1...Held, 2... AMF, 3...Lichtenstein DC_type = 0 # 0...FLL, 1...Held, 2... AMF, 3...Lichtenstein
DC_Mix = 1.0 # 1.0 ... all from imp; 0.0 ... all from Gloc
useBlocs = False # use bloc structure from LDA input
useMatrix = True # use the U matrix calculated from Slater coefficients instead of (U+2J, U, U-J)
chemical_potential_init=0.0 # initial chemical potential chemical_potential_init=0.0 # initial chemical potential
HDFfilename = lda_filename+'.h5' HDFfilename = dft_filename+'.h5'
# Convert DMFT input: # Convert DMFT input:
# Can be commented after the first run Converter = Wien2kConverter(filename=filename)
Converter = Wien2kConverter(filename=lda_filename)
Converter.convert_dft_input() Converter.convert_dft_input()
mpi.barrier()
#check if there are previous runs: #check if there are previous runs:
previous_runs = 0 previous_runs = 0
previous_present = False previous_present = False
if mpi.is_master_node(): if mpi.is_master_node():
ar = HDFArchive(HDFfilename,'a') f = HDFArchive(filename+'.h5','a')
if 'dmft_output' in f:
ar = f['dmft_output']
if 'iterations' in ar: if 'iterations' in ar:
previous_present = True previous_present = True
previous_runs = ar['iterations'] previous_runs = ar['iterations']
else: else:
previous_runs = 0 f.create_group('dmft_output')
previous_present = False del f
del ar
mpi.barrier()
previous_runs = mpi.bcast(previous_runs) previous_runs = mpi.bcast(previous_runs)
previous_present = mpi.bcast(previous_present) previous_present = mpi.bcast(previous_present)
# Init the SumK class # Init the SumK class
SK=SumkDFT(hdf_file=lda_filename+'.h5',use_dft_blocks=False) SK=SumkDFT(hdf_file=dft_filename+'.h5',use_dft_blocks=False)
Norb = SK.corr_shells[0]['dim'] Norb = SK.corr_shells[0]['dim']
l = SK.corr_shells[0]['l'] l = SK.corr_shells[0]['l']
@ -50,41 +48,32 @@ S = Solver(beta = beta, l = l)
chemical_potential=chemical_potential_init chemical_potential=chemical_potential_init
# load previous data: old self-energy, chemical potential, DC correction # load previous data: old self-energy, chemical potential, DC correction
if (previous_present): if previous_present:
mpi.report("Using stored data for initialisation") if mpi.is_master_node():
if (mpi.is_master_node()): S.Sigma << HDFArchive(dft_filename+'.h5','a')['dmft_output']['Sigma']
ar = HDFArchive(HDFfilename,'a') chemical_potential,dc_imp,dc_energ = SK.load(['chemical_potential','dc_imp','dc_energ'])
S.Sigma <<= ar['SigmaF'] S.Sigma << mpi.bcast(S.Sigma)
del ar SK.set_mu(chemical_potential)
things_to_load=['chemical_potential','dc_imp'] SK.set_dc(dc_imp,dc_energ)
old_data=SK.load(things_to_load)
chemical_potential=old_data[0]
SK.dc_imp=old_data[1]
S.Sigma = mpi.bcast(S.Sigma)
chemical_potential=mpi.bcast(chemical_potential)
SK.dc_imp=mpi.bcast(SK.dc_imp)
# DMFT loop: # DMFT loop:
for Iteration_Number in range(1,Loops+1): for iteration_number in range(1,Loops+1):
itn = Iteration_Number + previous_runs itn = iteration_number + previous_runs
# put Sigma into the SumK class: # put Sigma into the SumK class:
SK.put_Sigma(Sigma_imp = [ S.Sigma ]) SK.put_Sigma(Sigma_imp = [ S.Sigma ])
# Compute the SumK, possibly fixing mu by dichotomy # Compute the SumK, possibly fixing mu by dichotomy
if SK.density_required and (Iteration_Number > 1):
chemical_potential = SK.calc_mu( precision = 0.000001 ) chemical_potential = SK.calc_mu( precision = 0.000001 )
else:
mpi.report("No adjustment of chemical potential\nTotal density = %.3f"%SK.total_density(mu=chemical_potential))
# Density: # Density:
S.G <<= SK.extract_G_loc()[0] S.G <<= SK.extract_G_loc()[0]
mpi.report("Total charge of Gloc : %.6f"%S.G.total_density()) mpi.report("Total charge of Gloc : %.6f"%S.G.total_density())
# calculated DC at the first run to have reasonable initial non-interacting atomic level positions # calculated DC at the first run to have reasonable initial non-interacting atomic level positions
if ((Iteration_Number==1)and(previous_present==False)): if ((iteration_number==1)and(previous_present==False)):
dc_value_init=U_int/2.0 dc_value_init=U_int/2.0
dm=S.G.density() dm=S.G.density()
SK.calc_dc( dm, U_interact = U_int, J_hund = J_hund, orb = 0, use_dc_formula = DC_type, use_dc_value=dc_value_init) SK.calc_dc( dm, U_interact = U_int, J_hund = J_hund, orb = 0, use_dc_formula = DC_type, use_dc_value=dc_value_init)
@ -96,18 +85,17 @@ for Iteration_Number in range(1,Loops+1):
# solve it: # solve it:
S.solve(U_int = U_int, J_hund = J_hund, verbosity = 1) S.solve(U_int = U_int, J_hund = J_hund, verbosity = 1)
# Now mix Sigma and G: # Now mix Sigma and G with factor Mix, if wanted:
if ((itn>1)or(previous_present)): if (iteration_number>1 or previous_present):
if (mpi.is_master_node()and (Mix<1.0)): if (mpi.is_master_node() and (sigma_mix<1.0)):
ar = HDFArchive(HDFfilename,'r') ar = HDFArchive(dft_filename+'.h5','a')['dmft_output']
mpi.report("Mixing Sigma and G with factor %s"%Mix) mpi.report("Mixing Sigma and G with factor %s"%sigma_mix)
if ('SigmaF' in ar): S.Sigma << sigma_mix * S.Sigma + (1.0-sigma_mix) * ar['Sigma']
S.Sigma <<= Mix * S.Sigma + (1.0-Mix) * ar['SigmaF'] S.G << sigma_mix * S.G + (1.0-sigma_mix) * ar['G']
if ('GF' in ar):
S.G <<= Mix * S.G + (1.0-Mix) * ar['GF']
del ar del ar
S.G = mpi.bcast(S.G) S.G << mpi.bcast(S.G)
S.Sigma = mpi.bcast(S.Sigma) S.Sigma << mpi.bcast(S.Sigma)
# after the Solver has finished, set new double counting: # after the Solver has finished, set new double counting:
dm = S.G.density() dm = S.G.density()
@ -118,19 +106,16 @@ for Iteration_Number in range(1,Loops+1):
mpi.report("Corr. energy = %s"%correnerg) mpi.report("Corr. energy = %s"%correnerg)
# store the impurity self-energy, GF as well as correlation energy in h5 # store the impurity self-energy, GF as well as correlation energy in h5
if (mpi.is_master_node()): if mpi.is_master_node():
ar = HDFArchive(HDFfilename,'a') ar = HDFArchive(dft_filename+'.h5','a')['dmft_output']
ar['iterations'] = itn if previous_runs: iteration_number += previous_runs
ar['chemical_cotential%s'%itn] = chemical_potential ar['iterations'] = iteration_number
ar['SigmaF'] = S.Sigma ar['G'] = S.G
ar['GF'] = S.G ar['Sigma'] = S.Sigma
ar['correnerg%s'%itn] = correnerg
ar['DCenerg%s'%itn] = SK.dc_energ
del ar del ar
#Save essential SumkDFT data: #Save essential SumkDFT data:
things_to_save=['chemical_potential','dc_energ','dc_imp'] SK.save(['chemical_potential','dc_imp','dc_energ','correnerg'])
SK.save(things_to_save)
if (mpi.is_master_node()): if (mpi.is_master_node()):
print 'DC after solver: ',SK.dc_imp[0] print 'DC after solver: ',SK.dc_imp[0]
@ -150,22 +135,16 @@ for Iteration_Number in range(1,Loops+1):
# find exact chemical potential # find exact chemical potential
if (SK.density_required): SK.chemical_potential = SK.calc_mu( precision = 0.000001 )
SK.chemical_potential = SK.calc_mu( precision = 0.000001 )
# calculate and save occupancy matrix in the Bloch basis for Wien2k charge denity recalculation # calculate and save occupancy matrix in the Bloch basis for Wien2k charge denity recalculation
dN,d = SK.calc_density_correction(filename = lda_filename+'.qdmft') dN,d = SK.calc_density_correction(filename = dft_filename+'.qdmft')
mpi.report("Trace of Density Matrix: %s"%d) mpi.report("Trace of Density Matrix: %s"%d)
# store correlation energy contribution to be read by Wien2ki and then included to DFT+DMFT total energy # store correlation energy contribution to be read by Wien2ki and then included to DFT+DMFT total energy
if (mpi.is_master_node()): if (mpi.is_master_node()):
ar = HDFArchive(HDFfilename)
itn = ar['iterations']
correnerg = ar['correnerg%s'%itn]
DCenerg = ar['DCenerg%s'%itn]
del ar
correnerg -= DCenerg[0] correnerg -= DCenerg[0]
f=open(lda_filename+'.qdmft','a') f=open(dft_filename+'.qdmft','a')
f.write("%.16f\n"%correnerg) f.write("%.16f\n"%correnerg)
f.close() f.close()

32
doc/guide/images_scripts/Ce-gamma_DOS.py
View File

@ -9,9 +9,6 @@ beta = 40
U_int = 6.00 U_int = 6.00
J_hund = 0.70 J_hund = 0.70
DC_type = 0 # 0...FLL, 1...Held, 2... AMF, 3...Lichtenstein DC_type = 0 # 0...FLL, 1...Held, 2... AMF, 3...Lichtenstein
load_previous = True # load previous results
useBlocs = False # use bloc structure from DFT input
useMatrix = True # use the U matrix calculated from Slater coefficients instead of (U+2J, U, U-J)
ommin=-4.0 ommin=-4.0
ommax=6.0 ommax=6.0
N_om=2001 N_om=2001
@ -24,37 +21,16 @@ Converter = Wien2kConverter(filename=dft_filename,repacking=True)
Converter.convert_dft_input() Converter.convert_dft_input()
Converter.convert_parproj_input() Converter.convert_parproj_input()
#check if there are previous runs:
previous_runs = 0
previous_present = False
if mpi.is_master_node():
ar = HDFArchive(HDFfilename)
if 'iterations' in ar:
previous_present = True
previous_runs = ar['iterations']
else:
previous_runs = 0
previous_present = False
del ar
mpi.barrier()
previous_runs = mpi.bcast(previous_runs)
previous_present = mpi.bcast(previous_present)
# Init the SumK class # Init the SumK class
SK = SumkDFTTools(hdf_file=dft_filename+'.h5',use_dft_blocks=False) SK = SumkDFTTools(hdf_file=dft_filename+'.h5',use_dft_blocks=False)
# load old chemical potential and DC # load old chemical potential and DC
chemical_potential=0.0
if mpi.is_master_node(): if mpi.is_master_node():
ar = HDFArchive(HDFfilename) chemical_potential,dc_imp,dc_energ = SK.load(['chemical_potential','dc_imp','dc_energ'])
things_to_load=['chemical_potential','dc_imp'] SK.set_mu(chemical_potential)
old_data=SK.load(things_to_load) SK.set_dc(dc_imp,dc_energ)
chemical_potential=old_data[0]
SK.dc_imp=old_data[1]
SK.chemical_potential=mpi.bcast(chemical_potential)
SK.dc_imp=mpi.bcast(SK.dc_imp)
if (mpi.is_master_node()): if (mpi.is_master_node()):
print 'DC after reading SK: ',SK.dc_imp[0] print 'DC after reading SK: ',SK.dc_imp[0]
@ -74,4 +50,4 @@ S.GF_realomega(ommin=ommin, ommax = ommax, N_om=N_om,U_int=U_int,J_hund=J_hund)
SK.put_Sigma(Sigma_imp = [S.Sigma]) SK.put_Sigma(Sigma_imp = [S.Sigma])
# compute DOS # compute DOS
SK.dos_partial(broadening=broadening) SK.dos_parproj_basis(broadening=broadening)