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
WWW: https://www.mpqc.org/
===> The following configuration options are available for mpqc-mpich-2.3.1_37:
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
OPTIFLAGS=off: Build with optimized flags
===> Use 'make config' to modify these settings
Remove science/mpqc-mpich: Enable MPI option in science/mpqc by default
* MPICH option in science/mpqc is renamed to MPI, because MPI exists in many
other
ports and there's MPI_DESC predefined for it.
* MPI option in science/mpqc is made default.
Stage science/mpqc and science/mpqc-mpich
* reset maintainer
* converted to options instead of WITH_* knobs
* moved files/manpages to pkgplist
* USES+= libtool
* modernize
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
