Paket: ergo (3.8-1build1)

Links für ergo

Trisquel-Ressourcen:

Quellcode-Paket ergo herunterladen:

Betreuer:

Debichem Team (E-Mail-Archiv)

Original Maintainers:

Debichem Team (E-Mail-Archiv)
Michael Banck

Externe Ressourcen:

Homepage [ergoscf.org]

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)

Andere Pakete mit Bezug zu ergo

hängt ab von

empfiehlt

schlägt vor

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
auch ein virtuelles Paket, bereitgestellt durch libc6-udeb
dep: libgcc-s1 (>= 3.5)

GCC support library
dep: libgomp1 (>= 6)

GCC OpenMP (GOMP) support library
dep: liblapack3

Library of linear algebra routines 3 - shared version

oder liblapack.so.3

virtuelles Paket, bereitgestellt durch libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libstdc++6 (>= 9)

GNU Standard C++ Library v3

ergo herunterladen

Download für alle verfügbaren Architekturen
Architektur	Paketgröße	Größe (installiert)	Dateien
armhf	739,0 kB	1720 kB	[Liste der Dateien]

Sections