PAN Blend xas packages

IFEFFIT is an interactive program for XAFS analysis. It combines the high-quality analysis algorithms of AUTOBK and FEFFIT with graphical display of XAFS data and general data manipulation.

IFEFFIT comes as a command-line program, but the underlying functionality is available as a programming library. The IFEFFIT library can be used from C, Fortran, Tcl, and Perl.

PyMca is set of applications and Python libraries for analysis of X-ray fluorescence spectra.

The applications included in this package are:

• edfviewer - Display and inspection of data files in ESRF Data Format
• elementsinfo - Displays element specific X-ray data
• mca2edf - Converts files from SPEC MCA format to EDF
• peakidentifier - Displays X-ray fluorescence peaks in a given energy range
• pymcabatch - Batch fitting of spectra
• pymcapostbatch - Post-processing of batch fitting results
• pymca - Interactive data-analysis
• pymcaroitool - Region-of-interest (ROI) imaging tool

The PyMca toolkit can read data files in SPEC, ESRF data file (EDF), OMNIC, HDF5, AIFIRA and SupaVisio formats.

This are the scripts of the package.

Larch is a library and set of applications for processing and analyzing X-ray absorption and fluorescence spectroscopy data and X-ray fluorescence and diffraction image data from synchrotron beamlines.

Larch is especially focussed on X-ray absorption fine-structure spectroscopy (XAFS) including X-ray absorption near-edge spectroscopy (XANES) and extended X-ray absorption fine-structure spectroscopy (EXAFS). It also supports visualization and analysis tools for X-ray fluorescence (XRF) spectra and XRF and X-ray diffraction (XRD) images as collected at scanning X-ray microprobe beamlines.

This package installs the larch module and scripts for Python 3.

• GSE MapViewer for GSECARS X-ray microprobe data.
• Larch CLI and Gtk GUI.
• XAS Viewer for XAFS Processing and Analysis.
• XRF Display to display and analyze XRF Spectra.

The Larch CLI is available as larch_cli in Debian.

Quantum ESPRESSO（以前は PWscf という名前でした）は、電子構造計算および ナノスケールの材料モデリング用の一連のコンピュータコードです。密度汎関数法 および平面波基底、擬ポテンシャル（ノルム保存、ウルトラソフト、PAWの全て）に 基いています。

次のような機能があります。

• 平面波基底を用いた基底状態一点計算によるバンド構造計算、自己無撞着 エネルギー計算、力および応力
• 分離可能型ノルム保存擬ポテンシャルおよび（Vanderbiltの）ウルトラソフト 擬ポテンシャル、PAW (Projector Augmented Waves)
• LDA から GGA (PW91, PBE, B88-P86, BLYP) やメタ GGA、厳密交換相互作用 (HF)、ハイブリッド汎関数 (PBE0, B3LYP, HSE) に至るまでの様々な交換相関 汎関数
• カー・パリネロ分子動力学法およびボルン・オッペンハイマー分子動力学法
• 遷移状態および最小エネルギーパスを含む構造最適化
• スピン軌道相互作用および非共線的磁気構造
• フォノン周波数および固有ベクトルや、有効電荷、誘電テンソル、赤外および ラマン散乱断面積、EPR および NMR 化学シフトなどの応答特性
• X線吸光スペクトル (XAS) におけるK吸収端およびL1吸収端や電子励起などの スペクトル特性

ATHENA is an interactive graphical utility for processing EXAFS data. It handles most of the common data handling chores of interest, including deglitching, aligning, merging, background removal, and Fourier transforms.

ARTEMIS is an interactive graphical utility for fitting EXAFS data using theoretical standards from FEFF and sophisticated data modelling along with flexible data visualization and statistical analysis.

HEPHAESTUS is a souped up periodic table for the x-ray absorption spectroscopist. It provides a number of utilities involving tables of absorption coefficients and other chemical data.

Visualization of contextual data (energy and polarization of the line, resolution, sample and spectrometer positions) Processing of CCD images to extract RIXS spectra: application of thresholds, extraction of the curvature (by Gaussian fit) necessary to sum the CCD lines after linear interpolation. Visualization of the RIXS spectra and construction of RIXS maps in two representations: Emission Energy and Energy Loss.