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@k-yoshimi k-yoshimi released this 28 Dec 08:25
· 520 commits to master since this release
v2.2.0
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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.

Release note

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.

New features

  • 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]

Bug fix

  • 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_pade to a very large number

Further information

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