Ergo is a quantum chemistry program for large-scale self-consistent
field calculations.
Key features of the Ergo program:
* Performs electronic structure calculations using Hartree-Fock and
Kohn-Sham density functional theory.
* Written in C++.
* Uses Gaussian basis sets.
* Both core and valence electrons are included in the calculations.
* Both restricted and unrestricted models are implemented for energy
calculations.
* Implements a broad range of both pure and hybrid Kohn-Sham density
functionals.
* 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.
* The time consuming parts of the code are currently parallelized
using the shared-memory paradigm.
===> The following configuration options are available for ergo-3.8.2_2:
SSE=off: Use SSE optimized routines
===> Use 'make config' to modify these settings
Remove WWW entries moved into port Makefiles
Commit b7f05445c00f has added WWW entries to port Makefiles based on
WWW: lines in pkg-descr files.
This commit removes the WWW: lines of moved-over URLs from these
pkg-descr files.
Approved by: portmgr (tcberner)
Add WWW entries to port Makefiles
It has been common practice to have one or more URLs at the end of the
ports' pkg-descr files, one per line and prefixed with "WWW:". These
URLs should point at a project website or other relevant resources.
Access to these URLs required processing of the pkg-descr files, and
they have often become stale over time. If more than one such URL was
present in a pkg-descr file, only the first one was tarnsfered into
the port INDEX, but for many ports only the last line did contain the
port specific URL to further information.
There have been several proposals to make a project URL available as
a macro in the ports' Makefiles, over time.
(Only the first 15 lines of the commit message are shown above )
Fix CONFLICTS entries of multiple ports
There have been lots of missing CONFLICTS_INSTALL entries, either
because conflicting ports were added without updating existing ports,
due to name changes of generated packages, due to mis-understanding
the format and semantics of the conflicts entries, or just due to
typoes in package names.
This patch is the result of a comparison of all files contained in
the official packages with each other. This comparison was based on
packages built with default options and may therefore have missed
further conflicts with optionally installed files.
Where possible, version numbers in conflicts entries have been
generalized, some times taking advantage of the fact that a port
(Only the first 15 lines of the commit message are shown above )
Add compiler:c++11-lang to USES to fix build on GCC-based systems:
random_matrices.cc:81: error: call of overloaded 'pow(int, int)' is ambiguous
Approved by: portmgr (tier-2 blanket)
