Pakket: ergo (3.8-1 en anderen)
Verwijzigingen voor ergo
Debian bronnen:
Het bronpakket ergo downloaden:
Beheerders:
Externe bronnen:
- Homepage [ergoscf.org]
Vergelijkbare pakketten:
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)
Andere aan ergo gerelateerde pakketten
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- dep: ergo-data (>= 3.7) [niet sh4, x32]
- Quantum chemistry program for large-scale calculations - data package
-
- dep: libatlas3-base [niet x32]
- Automatically Tuned Linear Algebra Software, generic shared
-
- dep: libblas3 [x32]
- Basic Linear Algebra Reference implementations, shared library
- of libblas.so.3
- virtueel pakket geboden door libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
- of libatlas3-base
- Automatically Tuned Linear Algebra Software, generic shared
-
- dep: libc6 (>= 2.16) [x32]
- GNU C Bibliotheek: Gedeelde bibliotheken
Ook een virtueel pakket geboden door: libc6-udeb
- dep: libc6 (>= 2.24) [sh4]
- dep: libc6 (>= 2.27) [niet alpha, ia64, m68k, riscv64, sh4, x32]
- dep: libc6 (>= 2.29) [m68k]
- dep: libc6 (>= 2.34) [riscv64]
-
- dep: libc6.1 (>= 2.27) [alpha]
- GNU C Bibliotheek: Gedeelde bibliotheken
Ook een virtueel pakket geboden door: libc6.1-udeb
- dep: libc6.1 (>= 2.28) [ia64]
-
- dep: libgcc-s1 (>= 3.4) [riscv64]
- GCC support bibliotheek
-
- dep: libgcc1 [x32]
- Pakket niet beschikbaar
- dep: libgcc1 (>= 1:3.0) [amd64, arm64, i386, mips64el, s390x]
- dep: libgcc1 (>= 1:3.4) [alpha, sh4, sparc64]
- dep: libgcc1 (>= 1:3.4.4) [ppc64, ppc64el]
- dep: libgcc1 (>= 1:3.5) [armel, armhf]
- dep: libgcc1 (>= 1:4.2) [ia64]
-
- dep: libgcc2 (>= 4.2.1) [m68k]
- Pakket niet beschikbaar
-
- dep: libgcc4 (>= 4.1.1) [hppa]
- Pakket niet beschikbaar
-
- dep: libgomp1 (>= 4.9) [niet m68k, riscv64, x32]
- GCC OpenMP (GOMP) support library
- dep: libgomp1 (>= 6) [m68k, riscv64]
-
- dep: liblapack3 [niet x32]
- Library of linear algebra routines 3 - shared version
- of liblapack.so.3
- virtueel pakket geboden door libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
-
- dep: liblapack3 [x32]
- Library of linear algebra routines 3 - shared version
- of liblapack.so.3
- virtueel pakket geboden door libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
- of libatlas3-base
- Automatically Tuned Linear Algebra Software, generic shared
-
- dep: libstdc++6 [x32]
- GNU Standard C++ Library v3
- dep: libstdc++6 (>= 13.1) [riscv64]
- dep: libstdc++6 (>= 5.2) [niet m68k, riscv64, x32]
- dep: libstdc++6 (>= 9) [m68k]
-
- dep: libunwind8 [ia64]
- library to determine the call-chain of a program - runtime
ergo downloaden
Platform | Versie | Pakketgrootte | Geïnstalleerde grootte | Bestanden |
---|---|---|---|---|
alpha (unofficial port) | 3.8-1 | 817,4 kB | 2.886,0 kB | [overzicht] |
amd64 | 3.8-1 | 809,0 kB | 2.606,0 kB | [overzicht] |
arm64 | 3.8-1 | 732,4 kB | 2.241,0 kB | [overzicht] |
armel | 3.8-1 | 753,0 kB | 2.742,0 kB | [overzicht] |
armhf | 3.8-1 | 723,2 kB | 1.838,0 kB | [overzicht] |
hppa (unofficial port) | 3.8-1 | 801,8 kB | 2.708,0 kB | [overzicht] |
i386 | 3.8-1 | 765,4 kB | 2.578,0 kB | [overzicht] |
ia64 (unofficial port) | 3.8-1 | 1.056,4 kB | 5.118,0 kB | [overzicht] |
m68k (unofficial port) | 3.8-1 | 588,6 kB | 2.481,0 kB | [overzicht] |
mips64el | 3.8-1 | 787,5 kB | 3.044,0 kB | [overzicht] |
ppc64 (unofficial port) | 3.8-1 | 823,9 kB | 2.969,0 kB | [overzicht] |
ppc64el | 3.8-1 | 832,6 kB | 2.773,0 kB | [overzicht] |
riscv64 | 3.8-1+b1 | 871,9 kB | 2.001,0 kB | [overzicht] |
s390x | 3.8-1 | 752,1 kB | 2.500,0 kB | [overzicht] |
sh4 (unofficial port) | 3.5-1 | 1.334,1 kB | 9.559,0 kB | [overzicht] |
sparc64 (unofficial port) | 3.8-1 | 689,6 kB | 2.453,0 kB | [overzicht] |
x32 (unofficial port) | 3.2.1-1 | 1.829,9 kB | 7.769,0 kB | [overzicht] |