Balík: libchemps2-3 (1.8.9-1 a iné)

[ Zdroj: chemps2  ]

Spin-adapted DMRG for ab initio quantum chemistry

chemps2 is a scientific library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry. This wavefunction method allows one to obtain numerical accuracy in active spaces beyond the capabilities of full configuration interaction (FCI), and allows one to extract the 2-, 3-, and 4-particle reduced density matrices (2-, 3- and 4-RDM) of the active space.

For general active spaces up to 40 electrons in 40 orbitals can be handled with DMRG, and for one-dimensional active spaces up to 100 electrons in 100 orbitals. The 2-RDM of these active spaces can also be easily extracted, while the 3- and 4-RDM are limited to about 28 orbitals.

When the active space size becomes prohibitively expensive for FCI, DMRG can be used to replace the FCI solver in the complete active space self consistent field (CASSCF) method and the corresponding complete active space second order perturbation theory (CASPT2). The corresponding methods are called DMRG-SCF and DMRG-CASPT2, respectively. For DMRG-SCF the active space 2-RDM is required, and for DMRG-CASPT2 the active space 4-RDM.

Značky: Role: Shared Library

Ostatné balíky súvisiace s balíkom libchemps2-3

• dep: libblas3

  referenčné implementácie základnej lineárnej algebry - zdieľaná knižnica

  alebo libblas.so.3

  virtuálny balík poskytovaný balíkom libatlas3-base, libblas3, libblis2-openmp, libblis2-pthread, libblis2-serial, libopenblas-base

• dep: libc6 (>= 2.14)

  knižnica GNU C - zdieľané knižnice
  tiež virtuálny balík poskytovaný balíkom libc6-udeb

• dep: libgcc1 (>= 1:3.3.1)

  podporná knižnica GCC

• dep: libgomp1 (>= 4.9)

  podporná knižnica GCC OpenMP (GOMP)

• dep: libhdf5-103

  HDF5 (Hierarchical Data Format 5) - dynamické súbory - sériová verzia

• dep: liblapack3

  knižnica rutín lineárnej algebry, verzia 3 - zdieľaná knižnica

  alebo liblapack.so.3

  virtuálny balík poskytovaný balíkom libatlas3-base, liblapack3, libopenblas-base

• dep: libstdc++6 (>= 5.2)

  štandardná knižnica C++ GNU v3

• dep: libsz2

  knižnica Adaptive Entropy Coding - SZIP

• dep: zlib1g (>= 1:1.1.4)

  komprimačná knižnica - dynamická verzia

• sug: chemps2-doc

  Documentation of the libchemps2-3 package

Stiahnuť libchemps2-3

Stiahnuť pre všetky dostupné architektúry

Architektúra	Verzia	Veľkosť balíka	Nainštalovaná veľkosť	Súbory
amd64	1.8.9-1+b2	490.1 kB	1,522.0 kB	[zoznam súborov]