Пакет: ergo (3.8-1build1)

Връзки за ergo

Ресурси за Trisquel:

Изтегляне на пакет-източник ergo.

Отговорник:

Debichem Team (Пощенски архив)

Original Maintainers:

Debichem Team (Пощенски архив)
Michael Banck

Външни препратки:

Начална страница [ergoscf.org]

Подобни пакети:

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)

Други пакети, свързани с ergo

зависимости

препоръчани

предложени

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
също и виртуален пакет, предлаган от 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

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

GNU Standard C++ Library v3

Изтегляне на ergo

Изтегляне за всички налични архитектури
Архитектура	Големина на пакета	Големина след инсталиране	Файлове
amd64	818,4 кБ	2484 кБ	[списък на файловете]
armhf	739,0 кБ	1720 кБ	[списък на файловете]

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