molrender | The molrender program reads a molecule from an input file and can render it in a variety of ways |
mpqc | The Massively Parallel Quantum Chemistry program (MPQC) computes the properties of molecules from first principles |
Compiling MPQC | MPQC is distributed with the SC Toolkit |
MPQC Input | MPQC supports two input formats |
MPQC License | MPQC is open-source software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version |
Object-Oriented Input | MPQC is an object-oriented program that directly allows the user to specify objects that MPQC then manipulates to obtain energies, properties, etc |
MPQC Overview | The Massively Parallel Quantum Chemistry program (MPQC) computes the properties of molecules, ab initio, on a wide variety of computer architectures |
mpqcrun | The mpqcrun program simplifies running MPQC |
Running MPQC | This chapter explains how to run MPQC in a variety of environments |
Simple Input | The simple input format consists of keywords followed by a ":" followed by a value |
Validating MPQC | After you compile MPQC, you should run the validation suite |
MPQC Warranty | MPQC is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE |
scls | The scls program is used to list objects in checkpoint files |
scpr | The scpr program is used to print out objects in checkpoint files |
CCA Components | Common Component Architecture (CCA) component wrappers, conforming to interfaces developed for the CCA Chemistry Component Toolkit, have been created to encapsulate some MPQC functionality |
Running Psi 3 from MPQC | Psi 3 is a suite of ab initio codes related to the original Psi package started in Prof |
The Matrix Library | The scientific computing matrix library (SCMAT) is designed around a set of matrix abstractions that permit very general matrix implementations |
The Symmetry Library | The symmetry library implements a few basic ideas in group theory |
The Described Class Library | The class library provides the DescribedClass base class which provides mechanisms that allows programmers to retrieve information about a DescribedClass descendant's name; parents; and default, StateIn, and KeyVal constructors |
The Group Library | The group library provides three mechanisms for parallel execution and communication |
The KeyVal Library | The KeyVal class provides a means for users to associate keywords with values |
The Reference Library | The Reference Library provides a means to automatically free memory that is no longer needed |
The State Library | The state library provides means for objects to save and restore their state |
sc-config | The sc-config program is used to obtain information about MPQC's compile time environment |
sc-libtool | The sc-libtool program is used to link and build MPQC executables and libraries |
sc-mkf77sym | The sc-mkf77sym program is used to generate symbols for linking FORTRAN subroutines into MPQC |
Compiling | |
Developing Code Using SC | In addition to the executables, the Scientific Computing toolkit libraries and include files can be installed on your machine |
Download | The Scientific Computing toolkit (SC) and the Massively Parallel Quantum Chemistry program (MPQC) are distributed together |
Overview | The Scientific Computing toolkit (SC) provides C++ class libraries for scientific computation |
The Source Tree | |