Paketti: ergo (3.5-1)
Links for ergo
Trisquel-palvelut:
Imuroi lähdekoodipaketti ergo:
Ylläpitäjä:
Original Maintainers:
- Debichem Team (Mail Archive)
- Michael Banck
External Resources:
- Kotisivu [ergoscf.org]
Samankaltaisia paketteja:
Quantum chemistry program for large-scale calculations
ErgoSCF is a quantum chemistry program for large-scale self-consistent field calculations. It employs modern linear scaling techniques like fast multipole methods, hierarchic sparse matrix algebra, density matrix purification, and efficient integral screening. Linear scaling is achieved not only in terms of CPU usage but also memory utilization. It uses Gaussian basis sets.
It can compute single-point energies for the following methods:
* Restricted and unrestricted Hartree-Fock (HF) theory * Restricted and unrestricted Kohn-Sham density functional theory (DFT) * Full Configuration-Interaction (FCI)
The following Exchange-Correlational (XC) density functionals are included:
* Local Density Approximation (LDA) * Gradient-corrected (GGA) XC functionals BLYP, BP86, PW91 and PBE * Hybrid XC functionals B3LYP, BHandHLYP, PBE0 and CAMB3LYP
Further features include:
* Linear response calculations (polarizabilities and excitation energies) for restricted reference densities * External electric fields * Electron dynamics via Time-Dependent Hartree-Fock (TDHF)
Muut pakettiin ergo liittyvät paketit
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- dep: libatlas3-base
- Automatically Tuned Linear Algebra Software, generic shared
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- dep: libc6 (>= 2.14) [amd64]
- GNU C Library: Shared libraries
myös näennäispaketti, jonka toteuttaa libc6-udeb
- dep: libc6 (>= 2.7) [i386]
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- dep: libgcc1 (>= 1:3.0)
- GCC support library
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- dep: libgomp1 (>= 4.9)
- GCC OpenMP (GOMP) support library
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- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- tai liblapack.so.3
- näennäispaketti, jonka toteuttaa libatlas3-base, liblapack3, libopenblas-base
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- dep: libstdc++6 (>= 5.2)
- GNU Standard C++ Library v3
Imuroi ergo
Arkkitehtuuri | Paketin koko | Koko asennettuna | Tiedostot |
---|---|---|---|
amd64 | 1,336.0 kt | 9809 kt | [tiedostoluettelo] |
i386 | 1,232.6 kt | 9596 kt | [tiedostoluettelo] |