全部搜索项
jessie  ] [  stretch  ] [  buster  ] [  bullseye  ] [  sid  ]
[ 源代码: ergo  ]

软件包:ergo(3.8-1 以及其他的)

ergo 的相关链接

Screenshot

Debian 的资源:

下载源码包 ergo

维护小组:

外部的资源:

相似软件包:

Quantum chemistry program for large-scale calculations

ErgoSCF is a quantum chemistry program for large-scale self-consistent field calculations. It employs modern linear scaling techniques like fast multipole methods, hierarchic sparse matrix algebra, density matrix purification, and efficient integral screening. Linear scaling is achieved not only in terms of CPU usage but also memory utilization. It uses Gaussian basis sets.

It can compute single-point energies for the following methods:

 * Restricted and unrestricted Hartree-Fock (HF) theory
 * Restricted and unrestricted Kohn-Sham density functional theory (DFT)
 * Full Configuration-Interaction (FCI)

The following Exchange-Correlational (XC) density functionals are included:

 * Local Density Approximation (LDA)
 * Gradient-corrected (GGA) XC functionals BLYP, BP86, PW91 and PBE
 * Hybrid XC functionals B3LYP, BHandHLYP, PBE0 and CAMB3LYP

Further features include:

 * Linear response calculations (polarizabilities and excitation energies) for
   restricted reference densities
 * External electric fields
 * Electron dynamics via Time-Dependent Hartree-Fock (TDHF)

其他与 ergo 有关的软件包

  • 依赖
  • 推荐
  • 建议
  • 增强

下载 ergo

下载可用于所有硬件架构的
硬件架构 版本 软件包大小 安装后大小 文件
alpha (非官方移植版) 3.8-1 817.4 kB2,886.0 kB [文件列表]
amd64 3.8-1 809.0 kB2,606.0 kB [文件列表]
arm64 3.8-1 732.4 kB2,241.0 kB [文件列表]
armel 3.8-1 753.0 kB2,742.0 kB [文件列表]
armhf 3.8-1 723.2 kB1,838.0 kB [文件列表]
hppa (非官方移植版) 3.8-1 801.8 kB2,708.0 kB [文件列表]
i386 3.8-1 765.4 kB2,578.0 kB [文件列表]
mips64el 3.8-1 787.5 kB3,044.0 kB [文件列表]
mipsel 3.8-1 822.8 kB3,037.0 kB [文件列表]
ppc64 (非官方移植版) 3.8-1 823.9 kB2,969.0 kB [文件列表]
ppc64el 3.8-1 832.6 kB2,773.0 kB [文件列表]
riscv64 (非官方移植版) 3.8-1 820.3 kB2,081.0 kB [文件列表]
s390x 3.8-1 752.1 kB2,500.0 kB [文件列表]
sh4 (非官方移植版) 3.5-1 1,334.1 kB9,559.0 kB [文件列表]
sparc64 (非官方移植版) 3.8-1 689.6 kB2,453.0 kB [文件列表]
x32 (非官方移植版) 3.2.1-1 1,829.9 kB7,769.0 kB [文件列表]