[ 源代码: ergo ]
软件包: ergo (3.8-1build1)
ergo 的相关链接
Trisquel 的资源:
下载源码包 ergo:
维护者:
Original Maintainers:
- Debichem Team (Mail Archive)
- Michael Banck
外部的资源:
- 主页 [ergoscf.org]
相似软件包:
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)
其他与 ergo 有关的软件包
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- dep: ergo-data (>= 3.7)
- Quantum chemistry program for large-scale calculations - data package
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- dep: libatlas3-base
- Automatically Tuned Linear Algebra Software, generic shared
-
- dep: libc6 (>= 2.29)
- GNU C Library: Shared libraries
同时作为一个虚包由这些包填实: libc6-udeb
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- dep: libgcc-s1 (>= 3.0) [amd64]
- GCC support library
- dep: libgcc-s1 (>= 3.5) [armhf]
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- dep: libgomp1 (>= 6)
- GCC OpenMP (GOMP) support library
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- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- 或者 liblapack.so.3
- 本虚包由这些包填实: libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libstdc++6 (>= 9)
- GNU Standard C++ Library v3