Pakket: ergo (3.8-1 en anderen)

[ Bron: 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)

Andere aan ergo gerelateerde pakketten

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

  Quantum chemistry program for large-scale calculations - data package

• dep: libatlas3-base [niet x32]

  Automatically Tuned Linear Algebra Software, generic shared

• dep: libblas3 [x32]

  Basic Linear Algebra Reference implementations, shared library

  of libblas.so.3

  virtueel pakket geboden door libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

  of libatlas3-base

  Automatically Tuned Linear Algebra Software, generic shared

• dep: libc6 (>= 2.16) [x32]

  GNU C Bibliotheek: Gedeelde bibliotheken
  Ook een virtueel pakket geboden door: libc6-udeb

  dep: libc6 (>= 2.24) [sh4]

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

  dep: libc6 (>= 2.29) [m68k]

  dep: libc6 (>= 2.34) [riscv64]

• dep: libc6.1 (>= 2.27) [alpha]

  GNU C Bibliotheek: Gedeelde bibliotheken
  Ook een virtueel pakket geboden door: libc6.1-udeb

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

• dep: libgcc-s1 (>= 3.4) [riscv64]

  GCC support bibliotheek

• dep: libgcc1 [x32]

  Pakket niet beschikbaar

  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]

  Pakket niet beschikbaar

• dep: libgcc4 (>= 4.1.1) [hppa]

  Pakket niet beschikbaar

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

  GCC OpenMP (GOMP) support library

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

• dep: liblapack3 [niet x32]

  Library of linear algebra routines 3 - shared version

  of liblapack.so.3

  virtueel pakket geboden door libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: liblapack3 [x32]

  Library of linear algebra routines 3 - shared version

  of liblapack.so.3

  virtueel pakket geboden door libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

  of libatlas3-base

  Automatically Tuned Linear Algebra Software, generic shared

• dep: libstdc++6 [x32]

  GNU Standard C++ Library v3

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

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

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

• dep: libunwind8 [ia64]

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

ergo downloaden

Pakket downloaden voor alle beschikbare platforms

Platform	Versie	Pakketgrootte	Geïnstalleerde grootte	Bestanden
alpha (unofficial port)	3.8-1	817,4 kB	2.886,0 kB	[overzicht]
amd64	3.8-1	809,0 kB	2.606,0 kB	[overzicht]
arm64	3.8-1	732,4 kB	2.241,0 kB	[overzicht]
armel	3.8-1	753,0 kB	2.742,0 kB	[overzicht]
armhf	3.8-1	723,2 kB	1.838,0 kB	[overzicht]
hppa (unofficial port)	3.8-1	801,8 kB	2.708,0 kB	[overzicht]
i386	3.8-1	765,4 kB	2.578,0 kB	[overzicht]
ia64 (unofficial port)	3.8-1	1.056,4 kB	5.118,0 kB	[overzicht]
m68k (unofficial port)	3.8-1	588,6 kB	2.481,0 kB	[overzicht]
mips64el	3.8-1	787,5 kB	3.044,0 kB	[overzicht]
ppc64 (unofficial port)	3.8-1	823,9 kB	2.969,0 kB	[overzicht]
ppc64el	3.8-1	832,6 kB	2.773,0 kB	[overzicht]
riscv64	3.8-1+b1	871,9 kB	2.001,0 kB	[overzicht]
s390x	3.8-1	752,1 kB	2.500,0 kB	[overzicht]
sh4 (unofficial port)	3.5-1	1.334,1 kB	9.559,0 kB	[overzicht]
sparc64 (unofficial port)	3.8-1	689,6 kB	2.453,0 kB	[overzicht]
x32 (unofficial port)	3.2.1-1	1.829,9 kB	7.769,0 kB	[overzicht]