Paketti: mpqc (2.3.1-22 ja muut)

Links for mpqc

Debian-palvelut:

Imuroi lähdekoodipaketti mpqc:

Ylläpitäjät:

External Resources:

Kotisivu [www.mpqc.org]

Samankaltaisia paketteja:

Massively Parallel Quantum Chemistry Program

MPQC is an ab-inito quantum chemistry program. It is especially designed to compute molecules in a highly parallelized fashion.

It can compute energies and gradients for the following methods:

 * Closed shell and general restricted open shell Hartree-Fock (HF)
 * Density Functional Theory (DFT)
 * Closed shell second-order Moeller-Plesset perturbation theory (MP2)

Additionally, it can compute energies for the following methods:

 * Open shell MP2 and closed shell explicitly correlated MP2 theory (MP2-R12)
 * Second order open shell pertubation theory (OPT2[2])
 * Z-averaged pertubation theory (ZAPT2)

It also includes an internal coordinate geometry optimizer.

MPQC is built upon the Scientific Computing Toolkit (SC).

Tagit: Field: Chemistry, Physics, Implemented in: implemented-in::c++, interface::commandline, User Interface: Graphical User Interface, interface::x11, role::program, Scope: Utility, Interface Toolkit: GTK, X Window System: Application

Muut pakettiin mpqc liittyvät paketit

depends

recommends

suggests

enhances

dep: libblas3 [sparc64]

Basic Linear Algebra Reference implementations, shared library

tai libblas.so.3

näennäispaketti, jonka toteuttaa libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libc6 (>= 2.34) [amd64, arm64, mips64el, ppc64, ppc64el, riscv64, s390x, sparc64]

GNU-C-kirjasto: jaetut kirjastot
myös näennäispaketti, jonka toteuttaa libc6-udeb

dep: libc6 (>= 2.37) [loong64, sh4]

dep: libc6 (>= 2.38) [armel, armhf, hppa, i386, m68k, x32]
dep: libc6.1 (>= 2.31) [ia64]

GNU-C-kirjasto: jaetut kirjastot
myös näennäispaketti, jonka toteuttaa libc6.1-udeb

dep: libc6.1 (>= 2.34) [alpha]
dep: libevent-core-2.1-7t64 (>= 2.1.8-stable) [sparc64]

Asynchronous event notification library (core)
dep: libevent-pthreads-2.1-7t64 (>= 2.1.8-stable) [sparc64]

Asynchronous event notification library (pthreads)
dep: libgcc-s1 (>= 3.0) [ei armel, armhf, hppa, ia64, m68k]

GCC:n apukirjasto

dep: libgcc-s1 (>= 3.5) [armel, armhf]
dep: libgcc-s2 (>= 4.2.1) [m68k]

GCC:n apukirjasto
dep: libgcc-s4 (>= 4.1.1) [hppa]

GCC:n apukirjasto
dep: libgfortran5 (>= 8) [sparc64]

Runtime library for GNU Fortran applications
dep: libhwloc15 (>= 2.10.0) [sparc64]

Hierarchical view of the machine - shared libs
dep: libint1 [sparc64]

Evaluate the integrals in modern atomic and molecular theory
dep: liblapack3 [sparc64]

Library of linear algebra routines 3 - shared version

tai liblapack.so.3

näennäispaketti, jonka toteuttaa libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libopenmpi3 (>= 4.0.5) [ia64]

high performance message passing library -- shared library
dep: libopenmpi3t64 (>= 4.1.6) [ei armel, armhf, hppa, i386, ia64, m68k, sh4, x32]

high performance message passing library -- shared library
dep: libsc-data (= 2.3.1-21) [ia64]

Scientific Computing Toolkit (basis set and atom data)

dep: libsc-data (= 2.3.1-22) [ei ia64]
dep: libsc7v5 (>= 2.3.1)

Scientific Computing Toolkit (library)
dep: libstdc++6 (>= 13.1) [ei ia64]

GNU standardi C++ -kirjasto, versio 3

dep: libstdc++6 (>= 5.2) [ia64]
dep: libunwind8 [ia64]

library to determine the call-chain of a program - runtime
dep: mpi-default-bin

Standard MPI runtime programs (metapackage)
dep: zlib1g (>= 1:1.1.4) [sparc64]

pakkauskirjaston ajonaikaistiedostot

sug: mpqc-support

Massively Parallel Quantum Chemistry Program (support tools)

Imuroi mpqc

Imurointi kaikille saataville arkkitehtuureille
Arkkitehtuuri	Versio	Paketin koko	Koko asennettuna	Tiedostot
alpha (epävirallinen siirros)	2.3.1-22+b1	73.7 kt	316.0 kt	[tiedostoluettelo]
amd64	2.3.1-22+b1	80.6 kt	314.0 kt	[tiedostoluettelo]
arm64	2.3.1-22+b1	72.0 kt	314.0 kt	[tiedostoluettelo]
armel	2.3.1-22+b2	57.5 kt	204.0 kt	[tiedostoluettelo]
armhf	2.3.1-22+b2	57.9 kt	176.0 kt	[tiedostoluettelo]
hppa (epävirallinen siirros)	2.3.1-22+b2	64.7 kt	249.0 kt	[tiedostoluettelo]
i386	2.3.1-22+b2	69.2 kt	247.0 kt	[tiedostoluettelo]
ia64 (epävirallinen siirros)	2.3.1-21	86.5 kt	459.0 kt	[tiedostoluettelo]
loong64 (epävirallinen siirros)	2.3.1-22+b1	74.1 kt	332.0 kt	[tiedostoluettelo]
m68k (epävirallinen siirros)	2.3.1-22+b2	67.0 kt	241.0 kt	[tiedostoluettelo]
mips64el	2.3.1-22+b1	71.8 kt	375.0 kt	[tiedostoluettelo]
ppc64 (epävirallinen siirros)	2.3.1-22+b1	77.7 kt	449.0 kt	[tiedostoluettelo]
ppc64el	2.3.1-22+b1	76.7 kt	378.0 kt	[tiedostoluettelo]
riscv64	2.3.1-22+b2	78.3 kt	314.0 kt	[tiedostoluettelo]
s390x	2.3.1-22+b1	76.3 kt	346.0 kt	[tiedostoluettelo]
sh4 (epävirallinen siirros)	2.3.1-22+b2	73.9 kt	248.0 kt	[tiedostoluettelo]
sparc64 (epävirallinen siirros)	2.3.1-22+b1	70.7 kt	1,094.0 kt	[tiedostoluettelo]
x32 (epävirallinen siirros)	2.3.1-22+b2	66.8 kt	220.0 kt	[tiedostoluettelo]