[ ソース: ergo ]
パッケージ: ergo (3.8-1build1)
ergo に関するリンク
Trisquel の資源:
ergo ソースパッケージをダウンロード:
メンテナ:
Original Maintainers:
- Debichem Team (メールアーカイブ)
- Michael Banck
外部の資源:
- ホームページ [ergoscf.org]
類似のパッケージ:
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)
その他の ergo 関連パッケージ
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- dep: ergo-data (>= 3.7)
- Quantum chemistry program for large-scale calculations - data package
-
- dep: libatlas3-base
- Automatically Tuned Linear Algebra Software, generic shared
-
- dep: libc6 (>= 2.29)
- GNU C Library: Shared libraries
以下のパッケージによって提供される仮想パッケージでもあります: libc6-udeb
-
- dep: libgcc-s1 (>= 3.0) [amd64]
- GCC support library
- dep: libgcc-s1 (>= 3.5) [armhf]
-
- dep: libgomp1 (>= 6)
- GCC OpenMP (GOMP) support library
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- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- または liblapack.so.3
- 以下のパッケージによって提供される仮想パッケージです: libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libstdc++6 (>= 9)
- GNU Standard C++ Library v3