套件：ergo（3.8-1）

[ 原始碼： ergo  ]

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)

其他與 ergo 有關的套件

• dep: ergo-data (>= 3.7)

  Quantum chemistry program for large-scale calculations - data package

• dep: libatlas3-base

  Automatically Tuned Linear Algebra Software, generic shared

• dep: libc6 (>= 2.27)

  GNU C 函式庫：共用函式庫
  同時作為一個虛擬套件由這些套件填實： libc6-udeb

• dep: libgcc1 (>= 1:3.0) [除 armel, armhf, ppc64el]

  套件暫時不可用

  dep: libgcc1 (>= 1:3.4.4) [ppc64el]

  dep: libgcc1 (>= 1:3.5) [armel, armhf]

• dep: libgomp1 (>= 4.9)

  GCC OpenMP (GOMP) support library

• dep: liblapack3

  Library of linear algebra routines 3 - shared version

  或者 liblapack.so.3

  本虛擬套件由這些套件填實： libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libstdc++6 (>= 5.2)

  GNU Standard C++ Library v3

下載 ergo

下載可用於所有硬體架構的

硬體架構	套件大小	安裝後大小	檔案
amd64	809。0 kB	2，606。0 kB	[檔案列表]
arm64	732。4 kB	2，241。0 kB	[檔案列表]
armel	753。0 kB	2，742。0 kB	[檔案列表]
armhf	723。2 kB	1，838。0 kB	[檔案列表]
i386	765。4 kB	2，578。0 kB	[檔案列表]
mips64el	787。5 kB	3，044。0 kB	[檔案列表]
mipsel	822。8 kB	3，037。0 kB	[檔案列表]
ppc64el	832。6 kB	2，773。0 kB	[檔案列表]
s390x	752。1 kB	2，500。0 kB	[檔案列表]