w2dynamics - w2dynamics 1.1.6

This release includes support for using EDIpack as alternative impurity solver and stops silently truncating imaginary parts of the local Hamiltonian and the hybridization function. The tolerance below which the CT-HYB solver truncates imaginary parts can be set using the configuration parameters realftautolerance and realhamtolerance in section QMC. Note that the calculation stops with an error if the CT-HYB solver is selected as impurity solver and larger imaginary parts are present.

- Fortran
Published by alexkowalski 9 months ago

w2dynamics - w2dynamics 1.1.5

This release brings several minor fixes and improvements, such as the implementation of worm replacement moves for multiple operators at equal time for more worm sectors and compatibility with the newest versions of Python and NumPy,

- Fortran
Published by alexkowalski almost 2 years ago

w2dynamics - w2dynamics 1.1.4

This version fixes compatibility issues running the code with NumPy >= 1.24 and building the code with NumPy >= 1.23 or Clang >= 16.

- Fortran
Published by alexkowalski over 2 years ago

w2dynamics - w2dynamics 1.1.3

This release contains several minor improvements and bug fixes.

- Fortran
Published by alexkowalski over 3 years ago

w2dynamics - w2dynamics 1.1.2

Bug fixes:

• In calculations with off-diagonal Green's functions enabled, automatically set quantum numbers now take the elements of the one-particle Hamiltonian into account instead of taking just the interaction into account, which led to the removal of elements of the one-particle Hamiltonian not compatible with the good quantum numbers of the interaction part
• In calculations with diagonal Green's functions, off-diagonal elements of the one-particle Hamiltonian are now explicitly removed before passing it to the QMC solver instead of passing them as well which allowed them to influence the calculation unless they were coincidentally removed by the set quantum numbers
• The expression for the calculation of the hybridization function from a discrete bath (for DOS setting "EDcheck") is rearranged to avoid arithmetic operations resulting in NaN
• When a list of worm components is specified explicitly, it is respected even in calculations that automatically compose the Green's function from direct or improved worm estimator components instead of being overwritten automatically in such cases

Minor improvements:

• Automatic composition of the Green's function from worm sampling results is now also possible in single-shot calculations using the cthyb script
• Error propagation is implemented for quantities like that are generated by hgrep by post-processing
• Arrays with spin dimension may be specified for the "crystalfield" parameter

- Fortran
Published by alexkowalski almost 4 years ago

w2dynamics - w2dynamics 1.1.1

w2dynamics 1.1.1 is mostly a bugfix release which notably fixes incorrect sampling in cases where four-operator moves are enabled and some crashes when writing the results of calculations with worm sampling. More details on further fixes and minor changes can be found in the commit messages.

- Fortran
Published by alexkowalski about 5 years ago