solid_dmft
3.2.0
Installation
Prerequisites
Installation via pip
Manual installation via CMake
Docker files & images
Version compatibility
Custom CMake options
Documentation
Code structure
DFT interface notes
Wannier90 interface
orbital order in the W90 converter
Interface to VASP
General remarks
LOCPROJ bug for individual projections:
convergence of projectors with Vasp
Enabling CSC calculations with Wannier90 projectors
Speeding up by not writing projectors at every step
How to do cRPA calculations with VASP
file description
Workflow:
important flags:
convergency tests:
Parameterization of U and J from cRPA calculations
general sidemarks:
version and compilation:
Input/Output
Input
[general]: General parameters
[solver]: solver specific parameters
[dft]: DFT related inputs
[advanced]: Advanced inputs
Output / results
Group structure
Subgroups
Further details for running
Docker
Building the docker image
Pulling a docker image
Getting docker images onto CSCS daint
Run on your machine
CSC calculations locally
Running solid_dmft on a cluster
Running on CSCS daint
one shot job on daint
CSC calculations on daint
Module reference manual
csc_flow
dft_managers
dft_managers.mpi_helpers
dft_managers.qe_manager
dft_managers.vasp_manager
dmft_cycle
dmft_tools
dmft_tools.afm_mapping
dmft_tools.convergence
dmft_tools.formatter
dmft_tools.greens_functions_mixer
dmft_tools.initial_self_energies
dmft_tools.interaction_hamiltonian
dmft_tools.legendre_filter
dmft_tools.manipulate_chemical_potential
dmft_tools.matheval
dmft_tools.observables
dmft_tools.results_to_archive
dmft_tools.solver
io_tools
io_tools.dict_to_h5
io_tools.postproc_toml_dict
io_tools.verify_input_params
postprocessing
postprocessing.eval_U_cRPA_RESPACK
postprocessing.eval_U_cRPA_Vasp
postprocessing.maxent_gf_imp
postprocessing.maxent_gf_latt
postprocessing.maxent_sigma
postprocessing.pade_sigma
postprocessing.plot_correlated_bands
util
util.symmetrize_gamma_file
util.write_kslice_to_h5
Tutorials
1. OS with QE/W90 and cthyb: SrVO3 MIT
1. Starting out with DMFT
2. Looking at the Metal-Insulator Transition
3. Refining the diagram
4. Plotting the spectral function
5 Visualizing the MIT
2. CSC with VASP PLOs: charge order in PrNiO3
1. Running the initial scf DFT calculation
2. Running the CSC DMFT calculations
Input files for CSC DMFT calculations
Starting the calculations
Analyzing the projectors
3. Plotting the results: observables
4. Plotting the results: the Legendre Green’s function
5. Next steps to try
3. CSC with QE/W90 and HubbardI: total energy in Ce2O3
1. Input file preparation
DFT files
DMFT
2. Running DFT+DMFT
3. Non-interacting Hamiltonian and convergence analysis
Tight-binding Hamiltonian
Convergence
4. OS with VASP/PLOs and cthyb: AFM state of NdNiO2
1. Run DFT
2. Creating the hdf5 archive / DMFT input
3. Running the AFM calculation
5. Multiplet analysis
5. Plotting the spectral function
1. Configuration
Basic options
Wannier90
BZ configuration
Self-energy
Plotting options
2. Run and Plotting
Support & contribute
Seeking help
Improving solid_dmft
Reporting issues
Changelog
Version 3.2.0
General
fix
build
feat
doc
test
Version 3.1.5
Version 3.1.4
Version 3.1.3
Version 3.1.2
Version 3.1.1
Version 3.1.0
Version 3.0.0
solid_dmft
»
Documentation
»
dmft_tools
»
dmft_tools.results_to_archive
View page source
dmft_tools.results_to_archive
dmft_tools.results_to_archive.
write
(
archive
,
sum_k
,
general_params
,
solver_params
,
solvers
,
map_imp_solver
,
solver_type_per_imp
,
it
,
is_sampling
,
previous_mu
,
density_mat_pre
,
density_mat
,
deltaN
=
None
,
dens
=
None
)
[source]
Collects and writes results to archive.