科学计算
LittleTan24
正确的判断来自于经验,而经验来自于错误的判断!
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计算机浮点数的表示与转换
参考书籍:x86-64 Assembly Language Programming with Ubuntu原创 2022-05-05 23:31:01 · 281 阅读 · 0 评论 -
统计数据集中元素的种类
需要从Basis Set Exchange制作自己的基组,以下简单记录基组制作过程。# 1. 查找数据集冲所有的几何结构文件find . -type f -iname "geometry.in" # 2. 打印文件的最后一列awk '{print $NF}' file# 3. 结合以上两个命令进行循环for i in `find . -type f -iname "geometry.in"`;do awk '{print $NF}' $i; done# 4. 将结果保存到文件并进行去重处理f原创 2021-12-21 00:58:19 · 194 阅读 · 0 评论 -
Gauss_Seidel method with python
# Gauss-Seidel method with python from wikipedia # https://en.wikipedia.org/wiki/Gauss%E2%80%93Seidel_methodimport numpy as npiteration_limit = 1000# initialize the matrixA = np.array([[10., -1., 2., 0.], [-1., 11., -1., 3.],原创 2021-11-16 09:49:54 · 1400 阅读 · 0 评论 -
量化程序计算常用工具以及数学库
Intel fortran编译器ifortgnu gfortranLapack:(www.netlib.org/lapack)Basic Linear Algebra Subroutine (BLAS)Intel’s Math Kernel Library (mkl)parallelism: mpich2ScaLapack support (parallel eigenvalue solver)CUDA support: NVIDIA GPUs, as well as the NVIDIA.原创 2020-12-10 19:39:59 · 243 阅读 · 1 评论