Paketti: ergo (3.8-1 ja muut)

[ Source: ergo  ]

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)

Muut pakettiin ergo liittyvät paketit

• dep: ergo-data (>= 3.7) [ei sh4, x32]

  Quantum chemistry program for large-scale calculations - data package

• dep: libatlas3-base [ei x32]

  Automatically Tuned Linear Algebra Software, generic shared

• dep: libblas3 [x32]

  Basic Linear Algebra Reference implementations, shared library

  tai libblas.so.3

  näennäispaketti, jonka toteuttaa libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

  tai libatlas3-base

  Automatically Tuned Linear Algebra Software, generic shared

• dep: libc6 (>= 2.16) [x32]

  GNU-C-kirjasto: jaetut kirjastot
  myös näennäispaketti, jonka toteuttaa libc6-udeb

  dep: libc6 (>= 2.24) [sh4]

  dep: libc6 (>= 2.27) [ei alpha, ia64, m68k, riscv64, sh4, x32]

  dep: libc6 (>= 2.29) [m68k]

  dep: libc6 (>= 2.34) [riscv64]

• dep: libc6.1 (>= 2.27) [alpha]

  GNU-C-kirjasto: jaetut kirjastot
  myös näennäispaketti, jonka toteuttaa libc6.1-udeb

  dep: libc6.1 (>= 2.28) [ia64]

• dep: libgcc-s1 (>= 3.4) [riscv64]

  GCC:n apukirjasto

• dep: libgcc1 [x32]

  Paketti ei saatavilla

  dep: libgcc1 (>= 1:3.0) [amd64, arm64, i386, mips64el, s390x]

  dep: libgcc1 (>= 1:3.4) [alpha, sh4, sparc64]

  dep: libgcc1 (>= 1:3.4.4) [ppc64, ppc64el]

  dep: libgcc1 (>= 1:3.5) [armel, armhf]

  dep: libgcc1 (>= 1:4.2) [ia64]

• dep: libgcc2 (>= 4.2.1) [m68k]

  Paketti ei saatavilla

• dep: libgcc4 (>= 4.1.1) [hppa]

  Paketti ei saatavilla

• dep: libgomp1 (>= 4.9) [ei m68k, riscv64, x32]

  GCC OpenMP (GOMP) support library

  dep: libgomp1 (>= 6) [m68k, riscv64]

• dep: liblapack3 [ei x32]

  Library of linear algebra routines 3 - shared version

  tai liblapack.so.3

  näennäispaketti, jonka toteuttaa libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: liblapack3 [x32]

  Library of linear algebra routines 3 - shared version

  tai liblapack.so.3

  näennäispaketti, jonka toteuttaa libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

  tai libatlas3-base

  Automatically Tuned Linear Algebra Software, generic shared

• dep: libstdc++6 [x32]

  GNU standardi C++ -kirjasto, versio 3

  dep: libstdc++6 (>= 13.1) [riscv64]

  dep: libstdc++6 (>= 5.2) [ei m68k, riscv64, x32]

  dep: libstdc++6 (>= 9) [m68k]

• dep: libunwind8 [ia64]

  library to determine the call-chain of a program - runtime

Imuroi ergo

Imurointi kaikille saataville arkkitehtuureille

Arkkitehtuuri	Versio	Paketin koko	Koko asennettuna	Tiedostot
alpha (epävirallinen siirros)	3.8-1	817.4 kt	2,886.0 kt	[tiedostoluettelo]
amd64	3.8-1	809.0 kt	2,606.0 kt	[tiedostoluettelo]
arm64	3.8-1	732.4 kt	2,241.0 kt	[tiedostoluettelo]
armel	3.8-1	753.0 kt	2,742.0 kt	[tiedostoluettelo]
armhf	3.8-1	723.2 kt	1,838.0 kt	[tiedostoluettelo]
hppa (epävirallinen siirros)	3.8-1	801.8 kt	2,708.0 kt	[tiedostoluettelo]
i386	3.8-1	765.4 kt	2,578.0 kt	[tiedostoluettelo]
ia64 (epävirallinen siirros)	3.8-1	1,056.4 kt	5,118.0 kt	[tiedostoluettelo]
m68k (epävirallinen siirros)	3.8-1	588.6 kt	2,481.0 kt	[tiedostoluettelo]
mips64el	3.8-1	787.5 kt	3,044.0 kt	[tiedostoluettelo]
ppc64 (epävirallinen siirros)	3.8-1	823.9 kt	2,969.0 kt	[tiedostoluettelo]
ppc64el	3.8-1	832.6 kt	2,773.0 kt	[tiedostoluettelo]
riscv64	3.8-1+b1	871.9 kt	2,001.0 kt	[tiedostoluettelo]
s390x	3.8-1	752.1 kt	2,500.0 kt	[tiedostoluettelo]
sh4 (epävirallinen siirros)	3.5-1	1,334.1 kt	9,559.0 kt	[tiedostoluettelo]
sparc64 (epävirallinen siirros)	3.8-1	689.6 kt	2,453.0 kt	[tiedostoluettelo]
x32 (epävirallinen siirros)	3.2.1-1	1,829.9 kt	7,769.0 kt	[tiedostoluettelo]