Package: bagel (1.2.2-8 and others)

[ Source: bagel  ]

Beregningskemipakke

BAGEL (Brilliantly Advanced General Electronic-structure Library) er en beregningskemipakke rettet mod parallelle beregninger i stor skala. Pakken specialiserer sig i meget præcise metoder og inkluderer tæthedstilpasning og relativistiske effekter for de fleste af metoderne den implementerer.

Pakken kan beregne energier og overgange for de følgende metoder:

 * Hartree-Fock (HF)
 * Density-Functional Theory (DFT)
 * Second-order Moeller-Plesset perturbation theory (MP2)
 * Complete active space SCF (CASSCF)
 * Complete active space second order perturbation theory (CASPT2)
 * Extended multistate CASPT2 (XMS-CASPT2)

Derudover kan der beregnes energier for de følgende metoder:

 * Configuration-interaction singles (CIS)
 * Full configuration-interaction (FCI)
 * Multi-state internally contracted multireference configuration-
   interaction (ic-MRCI)
 * N-electron valence-state second order perturbation theory (NEVPT2)
 * Active-space decomposition (ASD) for dimere og for flere sider via
   density matrix renormalization group (ASD-DMRG)

BAGEL kan optimere stationære geometrier og koniske kryds og beregne vibrationsfrekvenser.

BAGEL inkluderer ikke en diskgrænseflade, så beregninger skal passe ind i hukommelsen.

Other Packages Related to bagel

• dep: libblas3

  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: libboost-serialization1.83.0 (>= 1.83.0)

  Serialiseringsbibliotek for C++

• dep: libc6 (>= 2.34) [riscv64]

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

  dep: libc6 (>= 2.35) [not ia64, loong64, riscv64]

  dep: libc6 (>= 2.40) [loong64]

• dep: libc6.1 (>= 2.37) [ia64]

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

• dep: libgcc-s1 (>= 4.0) [not ia64]

  GCC støttebibliotek

  dep: libgcc-s1 (>= 4.2) [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: libmpich12 [not ia64]

  Shared libraries for MPICH

  dep: libmpich12 (>= 4.1.2) [ia64]

• dep: libstdc++6 (>= 13.1)

  GNU Standard C++ bibliotek v3

• dep: libunwind8 [ia64]

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

• dep: libxc9 (>= 5.0.0)

  Library of Exchange-Correlation Functionals

Download bagel

Download for all available architectures

Architecture	Version	Package Size	Installed Size	Files
amd64	1.2.2-8	36,333.8 kB	112,216.0 kB	[list of files]
arm64	1.2.2-8	34,589.0 kB	100,008.0 kB	[list of files]
ia64 (unofficial port)	1.2.2-7	36,308.1 kB	188,816.0 kB	[list of files]
loong64 (unofficial port)	1.2.2-8	36,901.0 kB	105,032.0 kB	[list of files]
mips64el	1.2.2-8	34,031.2 kB	131,892.0 kB	[list of files]
ppc64 (unofficial port)	1.2.2-8	37,503.4 kB	129,256.0 kB	[list of files]
ppc64el	1.2.2-8	35,246.5 kB	124,328.0 kB	[list of files]
riscv64	1.2.2-8	35,212.1 kB	92,608.0 kB	[list of files]
s390x	1.2.2-8	37,494.1 kB	120,256.0 kB	[list of files]
sparc64 (unofficial port)	1.2.2-8+b1	33,305.4 kB	111,602.0 kB	[list of files]