原文地址:scientific library(科学计算库)作者:一个人就是一个叠加态(图片引自wikipedia) gsl(gnu scientific library ) written in c, 有wrappers支持多语言. 特点: 复数 roots of polynomials 多项式的根 special f nctions 特殊功能 vectors and matrices 向量和矩阵 perm tations 排列 sorting 排序 blas s pport blas的支持 linear algebra 线性代数 eigensystems eigensystems fast fo rier transforms 快速傅立叶变换 q adrat re 正交 random n mbers 随机数 q asi-random seq ences 拟随机序列 random distrib tions 随机分布 statistics 统计 histograms 直方图 n-t ples n元组 monte carlo integration 蒙特卡罗积分 sim lated annealing 模拟退火 differential eq ations 微分方程 interpolation 插值 n merical differentiation 数值微分 chebyshev approximation 切比雪夫逼近 series acceleration 系列加速度 discrete hankel transforms 离散hankel变换 root-finding 求根 minimization 最小化 least-sq ares fitting 最小二乘拟合 physical constants 物理常数 ieee floating-point ieee浮点 discrete wavelet transforms 离散小波变换 basis splines 基础样条 intel的mkl(math kernel library) incl de blas, lapack, scalapack, sparse solvers, fast fo rier transforms, and vector math,the ro tines in mkl are hand optimized by exploiting today s m lticore and many core processors, wider vector nits and other processor architect ral feat res blas就是做向量,矩阵的基本运算,如加,减,乘等操作 lapack是做线性运算的,最常用的就是求解线性方程组,ax=b, x=a , 还有如 矩阵分解,求逆,求矩阵特征值,奇异值等.用blas做底层运算. libxc 交换关联函数库 libxc is a library of exchange-correlation f nctionals for density-f nctional theory. the aim is to provide a portable, well tested and reliable set of exchange and correlation f nctionals that can be sed by all the etsf codes and also other codes. in libxc yo can find different types of f nctionals: lda, gga, hybrids, and mgga (experimental). these f nctionals depend on local information, in the sense that the val e of the potential at a given point depends only on the val es of the density -- and the gradient of the density and the kinetic energy density, for the gga and mgga cases -- at a given point: it can calc late the f nctional itself and its derivative; for some f nctionals, higher-order derivatives are available.