Paket: libchemps2-3t64 (1.8.12-3.1 och andra) [debports]

[ Källkod:  ]

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.

Andra paket besläktade med libchemps2-3t64

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  eller libblas.so.3

  virtuellt paket som tillhandahålls av libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.38)

  GNU C-bibliotek: Delade bibliotek
  också ett virtuellt paket som tillhandahålls av libc6-udeb

• dep: libgcc-s4 (>= 4.1.1)

  GCC stödbibliotek

• dep: libgomp1 (>= 6)

  GCC OpenMP (GOMP) support library

• dep: libhdf5-103-1t64

  HDF5 C runtime files - serial version

• dep: liblapack3

  Library of linear algebra routines 3 - shared version

  eller liblapack.so.3

  virtuellt paket som tillhandahålls av libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libstdc++6 (>= 13.1)

  GNU standardbibliotek v3 för C++

• sug: chemps2-doc

  Documentation of the libchemps2-3t64 package

Hämta libchemps2-3t64

Hämtningar för alla tillgängliga arkitekturer

Arkitektur	Version	Paketstorlek	Installerad storlek	Filer
hppa (inofficiell anpassning)	1.8.12-3.1+b3	536,6 kbyte	1.788,0 kbyte	[filförteckning]