DCore version 2.2.0 がリリースされました。
DCore version 2.2.0 is released !
DCore is a DMFT (Dynamical Mean Field Theory) program package based on TRIQS with interfaces to some first-principles program packages such as VASP, Quantum ESPRESSO, OpenMX and various external impurity solvers.
To install DCore, please download DCore-2.2.0.tar.gz (not "Source code") because this file contains manual-html files in
doc-html directory (please open the
index.html file). For more details, please see the installation guide.
- A(k,w) is computed in the whole BZ when nk_mesh parameter is given. A new script akw_converter.py converts the 3D volumeric data into a file that can be opened by VESTA.
- A new parameter dc_type is introduced. Three types of double counting corrections can be chosen (HF_DFT, HF_imp, FLL).
- Several physical quantities are saved in seedname.out.h5 (spin moment, density matrix, etc).
- dcore_check generates 2 additional graphs (iteration vs spin/orbital-dependent occupation numbers, iteration vs spin moment)
- A new parameter n_converge is introduced. The DMFT loop is terminated when the convergence criterion is satisfied n_converge times consecutively. The default value is 1.
- New parameters n_pade_min and n_pade_max are introduced. These bounds the number of Matsubara points used for Pade approximation in the range [n_pade_min: n_pade_max]
- Fixed a bug in which double counting correction is not computed if there are equivalent shells.
- Bugfix in DC correction with SOC
- The default value of
broadening(artificial broadening of the spectrum) is changed from 0.1 to 0.
- Changed default value of
omega_padeto a very large number
- Documentation: https://issp-center-dev.github.io/DCore/index.html
- Known issues: https://github.com/issp-center-dev/DCore/issues