Paket: ergo (3.8-1build1)

ergo için bağlantılar

Trisquel Kaynakları:

ergo Kaynak Paketini İndir:

Geliştirici:

Debichem Team (Posta Arşivi)

Original Maintainers:

Debichem Team (Posta Arşivi)
Michael Banck

Dış Kaynaklar:

Ana Sayfa [ergoscf.org]

Benzer paketler:

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)

ergo ile İlgili Diğer Paketler

bağımlılıklar

tavsiye edilen

önerilen

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 (>= 2.29)

GNU C Library: Shared libraries
ayrıca şunun tarafından sağlanan bir sanal paket libc6-udeb
dep: libgcc-s1 (>= 3.0) [amd64]

GCC support library

dep: libgcc-s1 (>= 3.5) [armhf]
dep: libgomp1 (>= 6)

GCC OpenMP (GOMP) support library
dep: liblapack3

Library of linear algebra routines 3 - shared version

ya da liblapack.so.3

sanal paketi sağlayan libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libstdc++6 (>= 9)

GNU Standard C++ Library v3

ergo indir

Tüm mevcut mimariler için indir
Mimari	Paket Boyutu	Kurulu Boyut	Dosyalar
amd64	818,4 kB	2484 kB	[dosya listesi]
armhf	739,0 kB	1720 kB	[dosya listesi]

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