Balík: ergo (3.8-1)

Odkazy pre ergo

Zdroje Debian:

Stiahnuť zdrojový balík ergo:

Správcovia:

Externé zdroje:

Domovská stránka [ergoscf.org]

Podobné balíky:

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)

Ostatné balíky súvisiace s balíkom ergo

závisí

odporúča

navrhuje

vylepšuje

dep: ergo-data (>= 3.7)

Quantum chemistry program for large-scale calculations - data package
dep: libatlas3-base

Automatically Tuned Linear Algebra Software - všeobecná zdieľaná knižnica
dep: libc6 (>= 2.27)

knižnica GNU C - zdieľané knižnice
tiež virtuálny balík poskytovaný balíkom libc6-udeb
dep: libgcc1 (>= 1:3.0)

Balík nie je dostupný
dep: libgomp1 (>= 4.9)

podporná knižnica GCC OpenMP (GOMP)
dep: liblapack3

knižnica rutín lineárnej algebry, verzia 3 - zdieľaná knižnica

alebo liblapack.so.3

virtuálny balík poskytovaný balíkom libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libstdc 6 (>= 5.2)

štandardná knižnica C GNU v3

Stiahnuť ergo

Stiahnuť pre všetky dostupné architektúry
Architektúra	Veľkosť balíka	Nainštalovaná veľkosť	Súbory
s390x	752.1 kB	2,500.0 kB	[zoznam súborov]