MPQC is the Massively Parallel Quantum Chemistry Program. It computes
properties of atoms and molecules from first principles using the time
independent Schrodinger equation. It runs on a wide range of architectures
ranging from single many-core computers to massively parallel computers.
Its design is object oriented, using the C++ programming language.
Capabilities
* Closed shell, unrestricted and general restricted open shell Hartree-Fock
energies and gradients.
* Closed shell, unrestricted and general restricted open shell density
functional theory energies and gradients.
* Second order open shell perturbation theory (OPT2[2]) and Z-averaged
perturbation theory (ZAPT2) energies.
* Second order closed shell Moller-Plesset perturbation theory energies and
gradients.
* Second order Moller-Plesset perturbation theory including an R12/F12
correlation factor. Energies of closed- and open-shell systems are
supported.
* Explicitly-correlated R12/F12 coupled-cluster methods via interface to
Psi3 code and via native (experimental) implementation.
* Explicitly-correlated multireference methods (MRCI, CASPT2) via
interfaces to GAMESS and MOLCAS codes.
* Robust internal coordinate geometry optimizer that efficiently optimizes
molecules with many degrees of freedom. Nearly arbitrary internal
coordinate constraints can be handled.
You can also validate your mpqc binaries when you employ other settings by:
% make validate >& validate.log &
(it may take few days, though)
For details, please see file:///usr/local/share/doc/mpqc/hierarchy.html
or http://www.mpqc.org/mpqc-html/mpqcval.html
===> The following configuration options are available for mpqc-2.3.1_54:
ATLAS=off: Link with ATLAS instead of BLAS
DOXYGEN=on: Build documentation with Doxygen
EXAMPLES=on: Build and/or install examples
ICC=off: Build with ICC compiler instead
MPI=on: MPI (Message Passing Interface) support
OPTIFLAGS=off: Build with optimized flags
===> Use 'make config' to modify these settings
Mass-conversion to the USE_AUTOTOOLS New World Order. The code present
in bsd.autotools.mk essentially makes this a no-op given that all the
old variables set a USE_AUTOTOOLS_COMPAT variable, which is parsed in
exactly the same way as USE_AUTOTOOLS itself.
Moreover, USE_AUTOTOOLS has already been extensively tested by the GNOME
team -- all GNOME 2.12.x ports use it.
Preliminary documentation can be found at:
http://people.FreeBSD.org/~ade/autotools.txt
which is in the process of being SGMLized before introduction into the
Porters Handbook.
Light blue touch-paper. Run.
Clean up this port
1) reduce optimization level and remove
inappropreate optimization flags
2) use autoconf 257
3) remove lapack dependency
4) fix pkg-plist
Unbreak by clean-ups.
For unbreak:
a) location of .include "${.CURDIR}/../mpqc/Makefile"
is just after the BUILD_DEPENDS to avoid override.
For clean-ups:
1) ${F77}->${FC}
2) Use ${LOCALBASE} for CONFIGURE_ARGS for mpqc-mpich
3) ${MASTERDIR}/files -> ${FILESDIR}
4) remove LIB_DEPENDS for mpqc-mpich (redundant)
Reported by: bento's log
Reviewed by: okazaki and sf
(Forced commit)
Upgraded to 2.1.2. Install libraries and headers (sc-toolkit)
as well as binaries. Change the maintainer email address.
Reviewed by: knu (mentor)
fix broken and make some enhancement
1. using math/atlas(added lapack, blas flags for other choices of lapack,
blas package)
It improves the performance for few percent.
2. override CFLAGS, FFLAGS for C++, C, FORTRAN compiler
3. override CC, F77, C++ for other choices of C++, C, FORTRAN compiler
4. support for parallel computing using MPI.
pass maintainership to submitter
PR: 40631
Submitted by: Nakata Maho <chat95@mbox.kyoto-inet.or.jp> (new maintainer)
No Response from: original maintainer (mail bounce)
