软件包: python3-chemps2 (1.8.5-1)
python3-chemps2 的相关链接
Trisquel 的资源:
下载源码包 chemps2:
维护者:
Original Maintainers:
- Debichem Team (Mail Archive)
- Sebastian Wouters
- Michael Banck
外部的资源:
- 主页 [sebwouters.github.io]
相似软件包:
Python 3 interface for libchemps2-2
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.
This package installs the library for Python 3.
其他与 python3-chemps2 有关的软件包
|
|
|
-
- dep: libc6 (>= 2.14) [amd64]
- GNU C Library: Shared libraries
同时作为一个虚包由这些包填实: libc6-udeb
- dep: libc6 (>= 2.4) [i386]
-
- dep: libchemps2-2 (= 1.8.5-1)
- Spin-adapted DMRG for ab initio quantum chemistry
-
- dep: libgcc1 (>= 1:3.0)
- GCC support library
-
- dep: libstdc++6 (>= 5.2)
- GNU Standard C++ Library v3
-
- dep: python3 (<< 3.7)
- interactive high-level object-oriented language (default python3 version)
- dep: python3 (>= 3.6~)
-
- dep: python3-numpy (>= 1:1.13.1)
- Fast array facility to the Python 3 language
-
- dep: python3-numpy-abi9
- 本虚包由这些包填实: python3-numpy
-
- sug: chemps2-doc
- Documentation of the libchemps2-2 package