Package: python3-chemps2 (1.8.12-4 and others)
Links for python3-chemps2
Debian Resources:
Download Source Package chemps2:
Maintainers:
External Resources:
- Homepage [sebwouters.github.io]
Similar packages:
Python 3-grænseflade for libchemps2-3t64
Chemps2 er et videnskabeligt bibliotek, som indeholder en spin-tilpasset implementering af »density matrix renormalization group« (DMRG) for ab initio-kvantumkemi. Denne metode giver mulighed for at opnå numerisk præcision i aktive rum udover funktionaliteten for »full configuration interaction« (FCI) og tillader udtrækning af 2-, 3- og 4-partikel reducerede tæthedsmatricer (2-, 3-, og 4-RDM) for det aktive rum.
For generelle aktive rum kan op til 40 elektroner i 40 baner håndteres med DRMG og for en-dimensional aktive rum op til 100 elektroner i 100 baner. 2-RDM'en for disse aktive rum kan også nemt udtrækkes, mens 3- og 4-RDM er begrænsede til omkring 28 baner.
Når den aktive rumstørrelse bliver uoverkommeligt dyr for FCI, kan DMRG bruges til at erstatte FCI-løseren i metoden »complete active space self consistent field« (CASSCF) og den tilsvarende »complete active space second order perturbation theory« (CASPT2). De tilsvarende metoder kaldes DMRG-SCF og DMRG-CASPT2, respektiv. For DMRG-SCF er det aktive rum 2-RDM krævet og for DMRG-CASPT2 det aktive rum 4-RDM.
Denne pakke installerer biblioteket for Python 3.
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Download python3-chemps2
| Architecture | Version | Package Size | Installed Size | Files |
|---|---|---|---|---|
| alpha (unofficial port) | 1.8.12-4 | 90.6 kB | 421.0 kB | [list of files] |
| amd64 | 1.8.12-4 | 108.6 kB | 427.0 kB | [list of files] |
| arm64 | 1.8.12-4 | 94.9 kB | 419.0 kB | [list of files] |
| armel | 1.8.12-4 | 96.0 kB | 412.0 kB | [list of files] |
| armhf | 1.8.12-4 | 96.8 kB | 284.0 kB | [list of files] |
| hppa (unofficial port) | 1.8.12-4 | 98.9 kB | 456.0 kB | [list of files] |
| i386 | 1.8.12-4 | 103.0 kB | 420.0 kB | [list of files] |
| ia64 (unofficial port) | 1.8.12-3.1+b1 | 81.2 kB | 498.0 kB | [list of files] |
| loong64 (unofficial port) | 1.8.12-4 | 100.6 kB | 419.0 kB | [list of files] |
| m68k (unofficial port) | 1.8.12-4 | 87.6 kB | 380.0 kB | [list of files] |
| mips64el | 1.8.12-4 | 84.8 kB | 428.0 kB | [list of files] |
| ppc64 (unofficial port) | 1.8.12-4 | 95.2 kB | 483.0 kB | [list of files] |
| ppc64el | 1.8.12-4 | 97.4 kB | 483.0 kB | [list of files] |
| riscv64 | 1.8.12-4 | 110.3 kB | 331.0 kB | [list of files] |
| s390x | 1.8.12-4 | 104.0 kB | 415.0 kB | [list of files] |
| sh4 (unofficial port) | 1.8.12-4 | 122.2 kB | 349.0 kB | [list of files] |
| sparc64 (unofficial port) | 1.8.12-4 | 83.1 kB | 1,066.0 kB | [list of files] |
| x32 (unofficial port) | 1.8.12-4 | 110.8 kB | 388.0 kB | [list of files] |