A Numerical Hartree-Fock Program for Diatomic Molecules
The program finds virtually exact solution of the Hartree-Fock
and Hartree-Fock-Slater equations for diatomic molecules. The
lowest eigenstates of a given irreducible representation and
spin can be obtained. Distributed under GPL.
WWW: http://scarecrow.1g.fi/2d/admin/getit.html
Remove indefinite articles and trailing periods from COMMENT, plus
minor COMMENT typos and surrounding whitespace fixes. A few Makefiles
where not included as they contain Latin-1 characters that break
the Phabricator workflow. Categories P-S.
CR: D422
Approved by: portmgr (bapt)
Update the default version of GCC used in the Ports Collection from
GCC 4.6.4 to GCC 4.7.3. This entails updating the lang/gcc port as
well as changing the default in Mk/bsd.default-versions.mk.
Part II, Bump PORTREVISIONs.
PR: 182136
Supported by: Christoph Moench-Tegeder <cmt@burggraben.net> (fixing many ports)
Tested by: bdrewery (two -exp runs)
Convert all USE_FORTRAN=yes to "USES=fortran, USE_GCC=yes". In most cases
USE_GCC=yes has been omitted though.
Remove USE_FORTRAN handling from bsd.port.mk and bsd.gcc.mk.
Minor cleanups in some ports like USE_GMAKE, NOPORTDOCS,...
Exp-run: bdrewery
Approved by: portmgr (bdrewery)
Update to libmpc version 1.0.1 which brings the following fixes:
- Switched to automake 1.11.6, see CVE-2012-3386.
- #14669: Fixed extraction of CC from gmp.h.
- Fixed case of intermediate zero real or imaginary part in mpc_fma,
found by hydra with GMP_CHECK_RANDOMIZE=1346362345.
This is on top of the following changes from version 1.0
- Licence change towards LGPLv3+ for the code and GFDLv1.3+ (with no
invariant sections) for the documentation.
- 100% of all lines are covered by tests
- Renamed functions
. mpc_mul_2exp to mpc_mul_2ui
. mpc_div_2exp to mpc_div_2ui
(Only the first 15 lines of the commit message are shown above )
adjust linking and comments in dependent ports after the math/atlas update;
math/atlas-devel will be updated to use the same constructs at a later date
PR: 162706
Approved by: miwi (portmgr)
Feature safe: yes
Added a Numerical Hartree-Fock Program for Diatomic Molecules.
This program package calcluates virtually exact solution of the
Hartree-Fock and Hartree-Fock-Salter equations for diatomic
molecules (distributed under GPL).