Paket: ergo (3.8-1)

Länkar för ergo

Debianresurser:

Hämta källkodspaketet ergo:

Ansvariga:

Debichem Team (QA-sida, E-postarkiv)
Michael Banck (QA-sida)

Externa resurser:

Hemsida [ergoscf.org]

Liknande paket:

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)

Andra paket besläktade med ergo

beror

rekommenderar

föreslår

enhances

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-bibliotek: Delade bibliotek
också ett virtuellt paket som tillhandahålls av libc6-udeb
dep: libgcc1 (>= 1:3.5)

Paketet inte tillgängligt
dep: libgomp1 (>= 4.9)

GCC OpenMP (GOMP) support library
dep: liblapack3

Library of linear algebra routines 3 - shared version

eller liblapack.so.3

virtuellt paket som tillhandahålls av libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libstdc++6 (>= 5.2)

GNU standardbibliotek v3 för C++

Hämta ergo

Hämtningar för alla tillgängliga arkitekturer
Arkitektur	Paketstorlek	Installerad storlek	Filer
armhf	723,2 kbyte	1.838,0 kbyte	[filförteckning]