Computer Physics Communications Program Library

Programs in Physics & Physical Chemistry

PROGRAM SUMMARY

Manuscript Title: DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules (DIPOLE3).
Authors: J. Tennyson, M.A. Kostin, P. Barletta, G.J. Harris, O.L. Polyansky, J. Ramanlal, N.F. Zobov.
Program title: DIPOLE3
Catalogue identifier: ADTF
Journal reference: Comput. Phys. Commun. 163(2004)85
Programming language: Fortran 90.
Computer: PC, Sunfire V750, V880, Compaq, IBM p690, Origin 2000.
Operating system: UNIX, Linux, AIX.
RAM: Case dependent.
Keywords: Molecular physics, Vibrations, Molecular spectra, Infrared, Microwave, Variational principle, Expectation values, Born-Oppenheimer approximation, Triatomic molecules.
PACS: 33.20, 39.30.
Classification: 16.3.
Subprograms used:
Cat Id	Title	Reference
ADTB	DVR3DRJZ	CPC 163(2004)85
ADTC	ROTLEV3	CPC 163(2004)85
ADTD	ROTLEV3B	CPC 163(2004)85
ADTE	ROTLEV3Z	CPC 163(2004)85
Other versions:
Cat Id	Title	Reference
ADAN	DIPOLE3	CPC 86(1995)175
Nature of problem: DIPOLE3 calculates dipole transition intensities between previously calculated wavefunction for both rotational and ro-vibrational transitions.
Solution method: Integrals over dipole surfaces are constructed using a DVR in all three coordinates, this requires a transformation of the angular wavefunctions. The wavefunctions generated by DVR3DRJZ and ROTLEV3 or ROTLEV3B are then used to give transition intensities for individual pairs of states.
Restrictions: The complexity of problem that can be solved by DVR3DRJZ, ROTLEV3 or ROTLEV3B.
Unusual features: Most data is read directly from DVR3DRJZ and ROTLEV3 or ROTLEV3B. DIPOLE provides data to drive SPECTRA.
Additional comments: The code has been extensively vectorised. Commands to parallelise the code using OpenMP are included in the source. DIPOLE3 forms part of the DVR3D suite of programs. The complete suite is catalogued under the identifier ADTI. The tar.gz file for ADTI contains sample input and output data which can be used to test all the programs in the suite.
Running time: Case dependent. The test data takes a few seconds on a fast PC.