./math/libint, Efficient computation of quantum mechanical matrix elements over Gaussian basis sets

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Branch: CURRENT, Version: 2.0.0, Package name: libint-2.0.0, Maintainer: asau

Libint is two things:
1. a library of C/C++ functions for efficient evaluation of
several kinds of two-body molecular integrals over Gaussian
functions;
2. the optimizing compiler that generates a Libint library.

In molecular electronic structure theory Gaussian basis sets are
standard because they allow efficient evaluation of matrix
elements of operators (molecular integrals). Modern electronic
structure programs spend considerable portion of their runtime
computing the Coulomb two-electron integrals. While anyone can
compute Gaussian integrals using simple formulas, the efficient
evaluation of many-body can be (relatively) complicated.
Libint is an open library that anyone can use to compute a
variety of two-electron integrals, most importantly the Coulomb
two-electron integrals and their arbitrary-order geometric
derivatives, over Gaussians of arbitrary angular momentum.
Among other notable features is the support for the nonstandard
two-electron integrals that appear in explicitly correlated R12
methods.


Required to build:
[pkgtools/cwrappers]

Master sites:

Filesize: 7690.715 KB

Version history: (Expand)

CVS history: (Expand)


   2021-10-26 12:56:13 by Nia Alarie | Files touched by this commit (458) 
Log message:
math: Replace RMD160 checksums with BLAKE2s checksums

All checksums have been double-checked against existing RMD160 and
SHA512 hashes
   2021-10-07 16:28:36 by Nia Alarie | Files touched by this commit (458) 
Log message:
math: Remove SHA1 hashes for distfiles
   2020-01-19 00:36:14 by Roland Illig | Files touched by this commit (3046) 
Log message:
all: migrate several HOMEPAGEs to https

pkglint --only "https instead of http" -r -F

With manual adjustments afterwards since pkglint 19.4.4 fixed a few
indentations in unrelated lines.

This mainly affects projects hosted at SourceForce, as well as
freedesktop.org, CTAN and GNU.
   2015-11-04 00:33:46 by Alistair G. Crooks | Files touched by this commit (262) 
Log message:
Add SHA512 digests for distfiles for math category

Problems found locating distfiles:
	Package dfftpack: missing distfile dfftpack-20001209.tar.gz
	Package eispack: missing distfile eispack-20001130.tar.gz
	Package fftpack: missing distfile fftpack-20001130.tar.gz
	Package linpack: missing distfile linpack-20010510.tar.gz
	Package minpack: missing distfile minpack-20001130.tar.gz
	Package odepack: missing distfile odepack-20001130.tar.gz
	Package py-networkx: missing distfile networkx-1.10.tar.gz
	Package py-sympy: missing distfile sympy-0.7.6.1.tar.gz
	Package quadpack: missing distfile quadpack-20001130.tar.gz

Otherwise, existing SHA1 digests verified and found to be the same on
the machine holding the existing distfiles (morden).  All existing
SHA1 digests retained for now as an audit trail.
   2013-04-07 22:38:36 by Aleksej Saushev | Files touched by this commit (1) 
Log message:
Revert. "GBS" is not acceptable abbreviation here.
   2013-04-06 05:45:29 by Blue Rats | Files touched by this commit (152) 
Log message:
Fixes:

 COMMENT should not be longer than 70 characters.
 COMMENT should not begin with 'A'.
 COMMENT should not begin with 'An'.
 COMMENT should not begin with 'a'.
 COMMENT should not end with a period.
 COMMENT should start with a capital letter.

pkglint warnings. Some files also got minor formatting, spelling, and style
corrections.
   2013-03-08 08:09:05 by Aleksej Saushev | Files touched by this commit (6) | Imported package
Log message:
Import libint-2.0.0 as math/libint