ergo 3.4.0-2 source package in Ubuntu

Changelog

ergo (3.4.0-2) unstable; urgency=medium

  * debian/rules: Remove parallel flag.
  * debian/rules (override_dh_auto_clean): New rule, cleans up possibly
    leftover testsuite files.

 -- Michael Banck <email address hidden>  Sat, 21 Nov 2015 19:26:23 +0100

Upload details

Uploaded by:
Debichem Team
Uploaded to:
Sid
Original maintainer:
Debichem Team
Architectures:
any
Section:
misc
Urgency:
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section
Xenial release universe misc

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File Size SHA-256 Checksum
ergo_3.4.0-2.dsc 1.9 KiB 5fbf454929efc6e537970f229c82748bf5d1da9d0443d68a757597b73d323906
ergo_3.4.0.orig.tar.gz 3.0 MiB 33c13710c8887ada066620142992a578cc07ecb771edf7ca46b8b072cd00dad3
ergo_3.4.0-2.debian.tar.xz 3.1 KiB e1c42ea45331403fa0fa6c0fae8814b32ab011166877480e7281e49b50373381

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Binary packages built by this source

ergo: 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)

ergo-dbgsym: debug symbols for package ergo

 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)