Пакет: ergo (3.8-1build1)

Ссылки для ergo

Ресурсы Trisquel:

Исходный код ergo:

Сопровождающий:

Debichem Team (Почтовый архив)

Original Maintainers:

Debichem Team (Почтовый архив)
Michael Banck

Внешние ресурсы:

Сайт [ergoscf.org]

Подобные пакеты:

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)

Другие пакеты, относящиеся к ergo

зависимости

рекомендации

предложения

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
также виртуальный пакет, предоставляемый 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

или liblapack.so.3

виртуальный пакет, предоставляемый libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libstdc++6 (>= 9)

GNU Standard C++ Library v3

Загрузка ergo

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Архитектура	Размер пакета	В установленном виде	Файлы
amd64	818,4 Кб	2484 Кб	[список файлов]
armhf	739,0 Кб	1720 Кб	[список файлов]

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