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Density functional calculation of electronic structures of materials is one of the most used techniques in theoretical solid state physics. These calculations retrieve single electron wavefunctions and their eigenenergies. The berry suite of programs amplifies the usefulness of DFT by ordering the eigenstates in analytic bands, allowing the differentiation of the wavefunctions in reciprocal space. It can then calculate Berry connections and curvatures and the second harmonic generation conductivity. The berry software is implemented for two dimensional materials and was tested in hBN and InSe. In the near future, more properties and functionalities are expected to be added.Program summary Program Title: berry CPC Library link to program files: https://doi .org /10 .17632 /mpbbksz2t7 .1 Developer's repository link: https://github .com /ricardoribeiro -2020 /berry Licensing provisions: MIT Programming language: Python3 Nature of problem: Differentiation of Bloch wavefunctions in reciprocal space, numerically obtained from a DFT software, applied to two dimensional materials. This enables the numeric calculation of material's properties such as Berry geometries and Second Harmonic conductivity. Solution method: Extracts Kohn-Sham functions from a DFT calculation, orders them by analytic bands using graph and AI methods and calculates the gradient of the wavefunctions along an electronic band. Additional comments including restrictions and unusual features: Applies only to two dimensional materials, and only imports Kohn-Sham functions from Quantum Espresso package.

Abstract
In the past three decades, an impressive body of knowledge has been built around secure and private password authentication. In particular, secure password-authenticated key exchange (PAKE) protocols require only minimal overhead over a classical Diffie-Hellman key exchange. PAKEs are also known to fulfill strong composable security guarantees that capture many password-specific concerns such as password correlations or password mistyping, to name only a few. However, to enjoy both round-optimality and strong security, applications of PAKE protocols must provide unique session and participant identifiers. If such identifiers are not readily available, they must be agreed upon at the cost of additional communication flows, a fact which has been met with incomprehension among practitioners, and which hindered the adoption of provably secure password authentication in practice. In this work, we resolve this issue by proposing a new paradigm for truly password-only yet securely composable PAKE, called bare PAKE. We formally prove that two prominent PAKE protocols, namely CPace and EKE, can be cast as bare PAKEs and hence do not require pre-agreement of anything else than a password. Our bare PAKE modeling further allows to investigate a novel reusability property of PAKEs, i.e., whether n(2) pairwise keys can be exchanged from only n messages, just as the Diffie-Hellman non-interactive key exchange can do in a public-key setting. As a side contribution, this add-on property of bare PAKEs leads us to observe that some previous PAKE constructions relied on unnecessarily strong, reusable building blocks. By showing that non-reusable tools suffice for standard PAKE, we open a new path towards round-optimal post-quantum secure password-authenticated key exchange.

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