Package: ergo (3.8.2-1.1 and others)

[ Source: ergo  ]

Kvante-kemiprogram for beregninger i stor skala

ErgoSCF er et kvantekemisk program for storstilet selvkonsistent feltberegninger. Den anvender moderne lineære skaleringsteknikker såsom hurtig multipole-metoder, hierarkisk sparsom matrix-algebra, tæthedsmatrix rensning, og effektiv integreret screening. Lineær skalering opnås ikke kun i form af CPU-forbrug, men også hukommelsesudnyttelse. Der bruges gaussiske basissæt.

Programmet kan beregne enkeltpunkt-energier for de følgende metoder:

 * Begrænset og ubegrænset Hartree-Fock-teori (HF)
 * Begrænset og ubegrænset Kohn-Sham-tæthedsfunktionelteori (DFT)
 * Fuld konfiguration-interaktion (FCI)

De følgende Exchange-Correlational (XC) tæthedsfunktionaler er inkluderet:

 * Local Density Approximation (LDA)
 * Gradient-corrected (GGA) XC-funktionaler BLYP, BP86, PW91 og PBE
 * Hybrid XC-functionaler B3LYP, BHandHLYP, PBE0 og CAMB3LYP

Yderligere funktioner inkluderer:

 * Lineære responsberegninger (polarizabilities- og excitation-energier)
   for begrænsede referencetæthed
 * Eksterne elektriske felter
 * Elektron dynamik via tidsafhængig Hartree-Fock (TDHF)

Other Packages Related to ergo

• dep: ergo-data (>= 3.7)

  Kvante-kemiprogram for beregninger i stor skala - datapakke

• dep: libatlas3-base [ia64]

  Automatisk Tunet Lineær Algebra Software, generisk delt

• dep: libblas3 [not ia64]

  Grundlæggende reference-implementeringer til lineær algebra, delt bibliotek

  or libblas.so.3

  virtual package provided by libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.38) [not alpha, ia64, sh4]

  GNU C-bibliotek: Delte biblioteker
  also a virtual package provided by libc6-udeb

  dep: libc6 (>= 2.40) [sh4]

• dep: libc6.1 (>= 2.28) [ia64]

  GNU C-bibliotek: Delte biblioteker
  also a virtual package provided by libc6.1-udeb

  dep: libc6.1 (>= 2.38) [alpha]

• dep: libgcc-s1 (>= 3.0) [amd64, arm64, i386, mips64el, s390x, x32]

  GCC støttebibliotek

  dep: libgcc-s1 (>= 3.4) [alpha, riscv64, sh4, sparc64]

  dep: libgcc-s1 (>= 3.4.4) [ppc64, ppc64el]

  dep: libgcc-s1 (>= 3.5) [armel, armhf]

• dep: libgcc-s2 (>= 4.2.1) [m68k]

  GCC støttebibliotek

• dep: libgcc-s4 (>= 4.1.1) [hppa]

  GCC støttebibliotek

• dep: libgcc1 (>= 1:4.2) [ia64]

  Package not available

• dep: libgomp1 (>= 4.9) [ia64]

  GCC OpenMP-understøttelsesbibliotek (GOMP)

  dep: libgomp1 (>= 6) [not ia64]

• dep: liblapack3

  Bibliotek for lineære algebrarutiner 3 - delt version

  or liblapack.so.3

  virtual package provided by libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libstdc++6 (>= 13.1) [m68k]

  GNU Standard C++ bibliotek v3

  dep: libstdc++6 (>= 14) [not ia64, m68k]

  dep: libstdc++6 (>= 5.2) [ia64]

• dep: libunwind8 [ia64]

  Bibliotek til at bestemme call-chain for et program - kørselstid

Download ergo

Download for all available architectures

Architecture	Version	Package Size	Installed Size	Files
alpha (unofficial port)	3.8.2-1.1	845.4 kB	2,901.0 kB	[list of files]
amd64	3.8.2-1.1	884.5 kB	2,657.0 kB	[list of files]
arm64	3.8.2-1.1	776.3 kB	2,324.0 kB	[list of files]
armel	3.8.2-1.1	811.4 kB	2,809.0 kB	[list of files]
armhf	3.8.2-1.1	743.0 kB	1,761.0 kB	[list of files]
hppa (unofficial port)	3.8.2-1.1	829.5 kB	2,661.0 kB	[list of files]
i386	3.8.2-1.1	824.2 kB	2,601.0 kB	[list of files]
ia64 (unofficial port)	3.8-1	1,056.4 kB	5,118.0 kB	[list of files]
m68k (unofficial port)	3.8.2-1.1	604.4 kB	2,552.0 kB	[list of files]
mips64el	3.8.2-1.1	824.0 kB	3,055.0 kB	[list of files]
ppc64 (unofficial port)	3.8.2-1.1	873.5 kB	3,032.0 kB	[list of files]
ppc64el	3.8.2-1.1	882.0 kB	2,836.0 kB	[list of files]
riscv64	3.8.2-1.1	884.5 kB	2,012.0 kB	[list of files]
s390x	3.8.2-1.1	912.9 kB	2,655.0 kB	[list of files]
sh4 (unofficial port)	3.8.2-1.1	866.2 kB	2,384.0 kB	[list of files]
sparc64 (unofficial port)	3.8.2-1.1	729.5 kB	3,100.0 kB	[list of files]
x32 (unofficial port)	3.8.2-1.1	844.2 kB	2,534.0 kB	[list of files]