DVR3D: a program suite for the calculation of rotation–vibration spectra of triatomic molecules
The DVR3D program suite calculates energy levels, wavefunctions, and where appropriate dipole transition moments, for rotating and vibrating triatomic molecules. Potential energy and, where necessary, dipole surfaces must be provided. Expectation values of geometrically defined functions can be calc...
Gespeichert in:
| Veröffentlicht in: | Computer physics communications 2004-11, Vol.163 (2), p.85-116 |
|---|---|
| Hauptverfasser: | , , , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 116 |
|---|---|
| container_issue | 2 |
| container_start_page | 85 |
| container_title | Computer physics communications |
| container_volume | 163 |
| creator | Tennyson, Jonathan Kostin, Maxim A. Barletta, Paolo Harris, Gregory J. Polyansky, Oleg L. Ramanlal, Jayesh Zobov, Nikolai F. |
| description | The DVR3D program suite calculates energy levels, wavefunctions, and where appropriate dipole transition moments, for rotating and vibrating triatomic molecules. Potential energy and, where necessary, dipole surfaces must be provided. Expectation values of geometrically defined functions can be calculated, a feature which is particularly useful for fitting potential energy surfaces. The programs use an exact (within the Born–Oppenheimer approximation) Hamiltonian and offer a choice of Jacobi or Radau internal coordinates and several body-fixed axes. Rotationally excited states are treated using an efficient two-step algorithm. The programs uses a Discrete Variable Representation (DVR) based on Gauss–Jacobi and Gauss–Laguerre quadrature for all 3 internal coordinates and thus yields a fully point-wise representation of the wavefunctions. The vibrational step uses successive diagonalisation and truncation which is implemented for a number of possible coordinate orderings. The rotational, expectation value and transition dipole programs exploit the savings offered by performing integrals on a DVR grid. The new version has been rewritten in FORTRAN 90 to exploit the dynamic array allocations and the algorithm for dipole and spectra calculations have been substantially improved. New modules allow the
z-axis to be embedded perpendicular to the plane of the molecule and for the calculation of expectation values.
Title of the program: DVR3D suite
Catalogue number: ADTI
Program summary URL:
http://cpc.cs.qub.ac.uk/summaries/ADTI
Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland
Programming language: Fortran 90
No. of lines in distributed program, including test data, etc.: 61 574
No. of bytes in distributed program, including test data, etc.: 972 404
Distribution format: tar.gz
Title of program: DVR3DRJZ
Catalogue number: ADTB
Program summary URL:
http://cpc.cs.qub.ac.uk/summaries/ADTB
Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland
Reference in CPC to previous version: 86 (1995) 175
Catalogue identifier of previous version: ADAK
Authors of previous version: J. Tennyson, J.R. Henderson and N.G. Fulton
Does the new version supersede the original program?: DVR3DRJZ supersedes DVR3DRJ
Computer: PC running Linux
Installation: desktop
Other machines on which program tested: Compaq running True64 Unix; SGI Origin 2000, Sunfire V750 and V880 systems running SunOS, IBM p690 Regatta running AIX
Pr |
| doi_str_mv | 10.1016/j.cpc.2003.10.003 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_28175421</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><els_id>S0010465504003741</els_id><sourcerecordid>28175421</sourcerecordid><originalsourceid>FETCH-LOGICAL-c369t-a3fa5b4606f24e8cbaa59afd609e83915f5c0f4c43ac7ffd2eb1faf948f337673</originalsourceid><addsrcrecordid>eNp9ULtOAzEQtBBIhMAH0Lmiu2CffS-oUMJLioSEgNba-Nbg6C4OthOJjn_gD_kSHI6aanZnZ1aaIeSUswlnvDxfTvRaT3LGRNonCfbIiNdVk-WNlPtkxBhnmSyL4pAchbBkjFVVI0YEZi-PYnZBga69e_XQ07CxEalxnsY3pBo6vekgWreizlDv4u_8_fm1tQs_8GGNOnrY3aO3EF1vNe1dh8mJ4ZgcGOgCnvzhmDzfXD9N77L5w-399GqeaVE2MQNhoFjIkpUml1jrBUDRgGlL1mAtGl6YQjMjtRSgK2PaHBfcgGlkbYSoykqMydnwNwV532CIqrdBY9fBCt0mqLzmVSFznoR8EGrvQvBo1NrbHvyH4kztylRLlcpUuzJ3VILkuRw8mBJsLXoVtMWVxtb6FF61zv7j_gHNsn96</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>28175421</pqid></control><display><type>article</type><title>DVR3D: a program suite for the calculation of rotation–vibration spectra of triatomic molecules</title><source>Elsevier ScienceDirect Journals</source><creator>Tennyson, Jonathan ; Kostin, Maxim A. ; Barletta, Paolo ; Harris, Gregory J. ; Polyansky, Oleg L. ; Ramanlal, Jayesh ; Zobov, Nikolai F.</creator><creatorcontrib>Tennyson, Jonathan ; Kostin, Maxim A. ; Barletta, Paolo ; Harris, Gregory J. ; Polyansky, Oleg L. ; Ramanlal, Jayesh ; Zobov, Nikolai F.</creatorcontrib><description>The DVR3D program suite calculates energy levels, wavefunctions, and where appropriate dipole transition moments, for rotating and vibrating triatomic molecules. Potential energy and, where necessary, dipole surfaces must be provided. Expectation values of geometrically defined functions can be calculated, a feature which is particularly useful for fitting potential energy surfaces. The programs use an exact (within the Born–Oppenheimer approximation) Hamiltonian and offer a choice of Jacobi or Radau internal coordinates and several body-fixed axes. Rotationally excited states are treated using an efficient two-step algorithm. The programs uses a Discrete Variable Representation (DVR) based on Gauss–Jacobi and Gauss–Laguerre quadrature for all 3 internal coordinates and thus yields a fully point-wise representation of the wavefunctions. The vibrational step uses successive diagonalisation and truncation which is implemented for a number of possible coordinate orderings. The rotational, expectation value and transition dipole programs exploit the savings offered by performing integrals on a DVR grid. The new version has been rewritten in FORTRAN 90 to exploit the dynamic array allocations and the algorithm for dipole and spectra calculations have been substantially improved. New modules allow the
z-axis to be embedded perpendicular to the plane of the molecule and for the calculation of expectation values.
Title of the program: DVR3D suite
Catalogue number: ADTI
Program summary URL:
http://cpc.cs.qub.ac.uk/summaries/ADTI
Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland
Programming language: Fortran 90
No. of lines in distributed program, including test data, etc.: 61 574
No. of bytes in distributed program, including test data, etc.: 972 404
Distribution format: tar.gz
Title of program: DVR3DRJZ
Catalogue number: ADTB
Program summary URL:
http://cpc.cs.qub.ac.uk/summaries/ADTB
Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland
Reference in CPC to previous version: 86 (1995) 175
Catalogue identifier of previous version: ADAK
Authors of previous version: J. Tennyson, J.R. Henderson and N.G. Fulton
Does the new version supersede the original program?: DVR3DRJZ supersedes DVR3DRJ
Computer: PC running Linux
Installation: desktop
Other machines on which program tested: Compaq running True64 Unix; SGI Origin 2000, Sunfire V750 and V880 systems running SunOS, IBM p690 Regatta running AIX
Programming language used in the new version: Fortran 90
Memory required to execute: case dependent
No. of lines in distributed program, including test data, etc.: 4203
No. of bytes in distributed program, including test data, etc.: 30 087
Has code been vectorised or parallelised?: The code has been extensively vectorised. A parallel version of the code, PDVR3D has been developed [1], contact the first author for details
Additional keywords: perpendicular embedding
Distribution format: gz
Nature of physical problem: DVR3DRJZ calculates the bound vibrational or Coriolis decoupled rotational–vibrational states of a triatomic system in body-fixed Jacobi (scattering) or Radau coordinates [2]
Method of solution: All coordinates are treated in a discrete variable representation (DVR). The angular coordinate uses a DVR based on (associated) Legendre polynomials and the radial coordinates utilise a DVR based on either Morse oscillator-like or spherical oscillator functions. Intermediate diagonalisation and truncation is performed on the hierarchical expression of the Hamiltonian operator to yield the final secular problem. DVR3DRJ provides the vibrational wavefunctions necessary for ROTLEV3, ROLEV3B or ROTLEV3Z to calculate rotationally excited states, DIPOLE3 to calculate rotational–vibrational transition strengths and XPECT3 to compute expectation values
Restrictions on the complexity of the problem: (1) The size of the final Hamiltonian matrix that can practically be diagonalised. (2) The order of integration in the radial coordinates that can be dealt with within the machine exponent range. Some adjustment in the code may be necessary when large order Gauss–Laguerre quadrature is used
Typical running time: Case dependent but usually dominated by the final (3D) matrix diagonalisation. The test runs take minutes on a fast PC
Unusual features of the program: A user supplied subroutine containing the potential energy as an analytic function is a program requirement
References:
[1]
H.Y. Mussa, J. Tennyson, Comput. Phys. Commun. 128 (2000) 434.
[2]
J. Tennyson, B.T. Sutcliffe, Internat. J. Quantum Chem. 42 (1992) 941.
Title of program: ROTLEV3
Catalogue number: ADTC
Program summary URL:
http://cpc.cs.qub.ac.uk/summaries/ADTC
Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland
Reference in CPC to previous version: 86 (1995) 175
Catalogue identifier of previous version: ADAL
Authors of previous version: J. Tennyson, J.R. Henderson and N.G. Fulton
Does the new version supersede the original program?: Yes
Computer: PC running Linux
Installation: desktop
Other machines on which program tested: Compaq running True64 Unix; SGI Origin 2000, Sunfire V750 and V880 systems running SunOS
Programming language used: Fortran 90
High speed storage required: case dependent
No. of lines in distributed program, including test data, etc.: 1514
No. of bytes in distributed program, including test data, etc.: 12 652
Has code been vectorised or parallelised?: The code has been extensively vectorised. A parallel version of the code, PROTLEV3 has been developed [1], contact the first author for details
Distribution format: gz
Nature of physical problem: ROTLEV3 performs the second step in a two-step variational calculation for the bound rotational–vibrational levels of a triatomic system represented in either Jacobi or unsymmetrised Radau coordinates
Method of solution: A basis is constructed from the solutions of the Coriolis decoupled problem provided by DVR3DRJZ. The angular coordinate is transformed back to a basis set representation. The sparse Hamiltonian matrix can be diagonalised iteratively or in core
Restrictions on the complexity of the problem: The size of matrix that can practically be diagonalised
Typical running time: Case dependent. The sample data takes less than a minute on a fast PC
Unusual features of the program: Most data is read directly from DVR3DRJZ. ROTLEV3 can provide data to drive DIPOLE3 and/or XPECT3
References: [1] H.Y. Mussa, J. Tennyson, Comput. Phys. Commun. 128 (2000) 434.
Title of program: ROTLEV3B
Catalogue number: ADTD
Program summary URL:
http://cpc.cs.qub.ac.uk/summaries/ADTD
Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland
Reference in CPC to previous version: 86 (1995) 175
Catalogue identifier of previous version: ADAM
Authors of previous version: J. Tennyson, J.R. Henderson and N.G. Fulton
Does the new version supersede the original program?: Yes
Computer: PC running Linux
Installation: desktop
Other machines on which program tested: Compaq running True64 Unix, Sunfire V750 and V880 systems running SunOS
Programming language used: Fortran 90
High speed storage required: case dependent
No. of lines in distributed program, including test data, etc.: 2215
No. of bytes in distributed program, including test data, etc.: 16 595
Has code been vectorised or parallelised?: The code has been extensively vectorised. A parallel version of the code, PROTLEV3B has been developed [1], contact the first author for details
Distribution format: gz
Nature of physical problem: ROTLEV3B performs the second step in a two-step variational calculation for the bound rotational–vibrational levels of a triatomic system represented by symmetrised Radau coordinates using a bisector embedding [2]
Method of solution: A basis is constructed from the solutions of the Coriolis decoupled problem provided by DVR3DRJZ. The problem is constructed entirely within the DVR. The Hamiltonian matrix can be diagonalised iteratively or in core
Restrictions on the complexity of the problem: The size of matrix that can practically be diagonalised
Typical running time: Case dependent. The sample data takes a few minutes on a fast PC
Unusual features of the program: Most data is read directly from DVR3DRJZ. ROTLEV3B can provide data to drive DIPOLE3 and/or XPECT3
References:
[1]
H.Y. Mussa, J. Tennyson, Comput. Phys. Commun. 128 (2000) 434.
[2]
J. Tennyson, B.T. Sutcliffe, Internat. J. Quantum Chem. 42 (1992) 941.
Title of program: ROTLEV3Z
Catalogue number: ADTE
Program summary URL:
http://cpc.cs.qub.ac.uk/summaries/ADTE
Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland
Computer: PC running Linux
Installation: desktop
Other machines on which program tested: Compaq running True64 Unix, Sunfire V750 and V880 systems running SunOS
Programming language used: Fortran 90
High speed storage required: case dependent
No. of lines in distributed program, including test data, etc.: 2919
No. of bytes in distributed program, including test data, etc.: 17 241
Keywords: rotationally excited state, Coriolis coupling, secondary variational method, sparse matrix, vectorised, perpendicular embedding, Radau coordinates
Has code been vectorised or parallelised?: The code has been extensively vectorised
Distribution format: gz
Nature of physical problem: ROTLEV3Z performs the second step in a two-step variational calculation for the bound rotational–vibrational levels of a triatomic system represented by symmetrised Radau coordinates using a perpendicular embedding [1]
Method of solution: A basis is constructed from the solutions of the Coriolis decoupled problem provided by DVR3DRJZ. The problem is constructed entirely within the DVR. The Hamiltonian matrix is diagonalised in core
Restrictions on the complexity of the problem: The size of matrix that can practically be diagonalised
Typical running time: Case de</description><identifier>ISSN: 0010-4655</identifier><identifier>EISSN: 1879-2944</identifier><identifier>EISSN: 1386-9485</identifier><identifier>DOI: 10.1016/j.cpc.2003.10.003</identifier><language>eng</language><publisher>Elsevier B.V</publisher><subject>Born–Oppenheimer approximation ; Expectation values ; Infrared ; Microwave ; Molecular spectra ; Triatomic molecules ; Variational principle</subject><ispartof>Computer physics communications, 2004-11, Vol.163 (2), p.85-116</ispartof><rights>2004 Elsevier B.V.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c369t-a3fa5b4606f24e8cbaa59afd609e83915f5c0f4c43ac7ffd2eb1faf948f337673</citedby><cites>FETCH-LOGICAL-c369t-a3fa5b4606f24e8cbaa59afd609e83915f5c0f4c43ac7ffd2eb1faf948f337673</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.cpc.2003.10.003$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,777,781,3537,27905,27906,45976</link.rule.ids></links><search><creatorcontrib>Tennyson, Jonathan</creatorcontrib><creatorcontrib>Kostin, Maxim A.</creatorcontrib><creatorcontrib>Barletta, Paolo</creatorcontrib><creatorcontrib>Harris, Gregory J.</creatorcontrib><creatorcontrib>Polyansky, Oleg L.</creatorcontrib><creatorcontrib>Ramanlal, Jayesh</creatorcontrib><creatorcontrib>Zobov, Nikolai F.</creatorcontrib><title>DVR3D: a program suite for the calculation of rotation–vibration spectra of triatomic molecules</title><title>Computer physics communications</title><description>The DVR3D program suite calculates energy levels, wavefunctions, and where appropriate dipole transition moments, for rotating and vibrating triatomic molecules. Potential energy and, where necessary, dipole surfaces must be provided. Expectation values of geometrically defined functions can be calculated, a feature which is particularly useful for fitting potential energy surfaces. The programs use an exact (within the Born–Oppenheimer approximation) Hamiltonian and offer a choice of Jacobi or Radau internal coordinates and several body-fixed axes. Rotationally excited states are treated using an efficient two-step algorithm. The programs uses a Discrete Variable Representation (DVR) based on Gauss–Jacobi and Gauss–Laguerre quadrature for all 3 internal coordinates and thus yields a fully point-wise representation of the wavefunctions. The vibrational step uses successive diagonalisation and truncation which is implemented for a number of possible coordinate orderings. The rotational, expectation value and transition dipole programs exploit the savings offered by performing integrals on a DVR grid. The new version has been rewritten in FORTRAN 90 to exploit the dynamic array allocations and the algorithm for dipole and spectra calculations have been substantially improved. New modules allow the
z-axis to be embedded perpendicular to the plane of the molecule and for the calculation of expectation values.
Title of the program: DVR3D suite
Catalogue number: ADTI
Program summary URL:
http://cpc.cs.qub.ac.uk/summaries/ADTI
Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland
Programming language: Fortran 90
No. of lines in distributed program, including test data, etc.: 61 574
No. of bytes in distributed program, including test data, etc.: 972 404
Distribution format: tar.gz
Title of program: DVR3DRJZ
Catalogue number: ADTB
Program summary URL:
http://cpc.cs.qub.ac.uk/summaries/ADTB
Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland
Reference in CPC to previous version: 86 (1995) 175
Catalogue identifier of previous version: ADAK
Authors of previous version: J. Tennyson, J.R. Henderson and N.G. Fulton
Does the new version supersede the original program?: DVR3DRJZ supersedes DVR3DRJ
Computer: PC running Linux
Installation: desktop
Other machines on which program tested: Compaq running True64 Unix; SGI Origin 2000, Sunfire V750 and V880 systems running SunOS, IBM p690 Regatta running AIX
Programming language used in the new version: Fortran 90
Memory required to execute: case dependent
No. of lines in distributed program, including test data, etc.: 4203
No. of bytes in distributed program, including test data, etc.: 30 087
Has code been vectorised or parallelised?: The code has been extensively vectorised. A parallel version of the code, PDVR3D has been developed [1], contact the first author for details
Additional keywords: perpendicular embedding
Distribution format: gz
Nature of physical problem: DVR3DRJZ calculates the bound vibrational or Coriolis decoupled rotational–vibrational states of a triatomic system in body-fixed Jacobi (scattering) or Radau coordinates [2]
Method of solution: All coordinates are treated in a discrete variable representation (DVR). The angular coordinate uses a DVR based on (associated) Legendre polynomials and the radial coordinates utilise a DVR based on either Morse oscillator-like or spherical oscillator functions. Intermediate diagonalisation and truncation is performed on the hierarchical expression of the Hamiltonian operator to yield the final secular problem. DVR3DRJ provides the vibrational wavefunctions necessary for ROTLEV3, ROLEV3B or ROTLEV3Z to calculate rotationally excited states, DIPOLE3 to calculate rotational–vibrational transition strengths and XPECT3 to compute expectation values
Restrictions on the complexity of the problem: (1) The size of the final Hamiltonian matrix that can practically be diagonalised. (2) The order of integration in the radial coordinates that can be dealt with within the machine exponent range. Some adjustment in the code may be necessary when large order Gauss–Laguerre quadrature is used
Typical running time: Case dependent but usually dominated by the final (3D) matrix diagonalisation. The test runs take minutes on a fast PC
Unusual features of the program: A user supplied subroutine containing the potential energy as an analytic function is a program requirement
References:
[1]
H.Y. Mussa, J. Tennyson, Comput. Phys. Commun. 128 (2000) 434.
[2]
J. Tennyson, B.T. Sutcliffe, Internat. J. Quantum Chem. 42 (1992) 941.
Title of program: ROTLEV3
Catalogue number: ADTC
Program summary URL:
http://cpc.cs.qub.ac.uk/summaries/ADTC
Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland
Reference in CPC to previous version: 86 (1995) 175
Catalogue identifier of previous version: ADAL
Authors of previous version: J. Tennyson, J.R. Henderson and N.G. Fulton
Does the new version supersede the original program?: Yes
Computer: PC running Linux
Installation: desktop
Other machines on which program tested: Compaq running True64 Unix; SGI Origin 2000, Sunfire V750 and V880 systems running SunOS
Programming language used: Fortran 90
High speed storage required: case dependent
No. of lines in distributed program, including test data, etc.: 1514
No. of bytes in distributed program, including test data, etc.: 12 652
Has code been vectorised or parallelised?: The code has been extensively vectorised. A parallel version of the code, PROTLEV3 has been developed [1], contact the first author for details
Distribution format: gz
Nature of physical problem: ROTLEV3 performs the second step in a two-step variational calculation for the bound rotational–vibrational levels of a triatomic system represented in either Jacobi or unsymmetrised Radau coordinates
Method of solution: A basis is constructed from the solutions of the Coriolis decoupled problem provided by DVR3DRJZ. The angular coordinate is transformed back to a basis set representation. The sparse Hamiltonian matrix can be diagonalised iteratively or in core
Restrictions on the complexity of the problem: The size of matrix that can practically be diagonalised
Typical running time: Case dependent. The sample data takes less than a minute on a fast PC
Unusual features of the program: Most data is read directly from DVR3DRJZ. ROTLEV3 can provide data to drive DIPOLE3 and/or XPECT3
References: [1] H.Y. Mussa, J. Tennyson, Comput. Phys. Commun. 128 (2000) 434.
Title of program: ROTLEV3B
Catalogue number: ADTD
Program summary URL:
http://cpc.cs.qub.ac.uk/summaries/ADTD
Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland
Reference in CPC to previous version: 86 (1995) 175
Catalogue identifier of previous version: ADAM
Authors of previous version: J. Tennyson, J.R. Henderson and N.G. Fulton
Does the new version supersede the original program?: Yes
Computer: PC running Linux
Installation: desktop
Other machines on which program tested: Compaq running True64 Unix, Sunfire V750 and V880 systems running SunOS
Programming language used: Fortran 90
High speed storage required: case dependent
No. of lines in distributed program, including test data, etc.: 2215
No. of bytes in distributed program, including test data, etc.: 16 595
Has code been vectorised or parallelised?: The code has been extensively vectorised. A parallel version of the code, PROTLEV3B has been developed [1], contact the first author for details
Distribution format: gz
Nature of physical problem: ROTLEV3B performs the second step in a two-step variational calculation for the bound rotational–vibrational levels of a triatomic system represented by symmetrised Radau coordinates using a bisector embedding [2]
Method of solution: A basis is constructed from the solutions of the Coriolis decoupled problem provided by DVR3DRJZ. The problem is constructed entirely within the DVR. The Hamiltonian matrix can be diagonalised iteratively or in core
Restrictions on the complexity of the problem: The size of matrix that can practically be diagonalised
Typical running time: Case dependent. The sample data takes a few minutes on a fast PC
Unusual features of the program: Most data is read directly from DVR3DRJZ. ROTLEV3B can provide data to drive DIPOLE3 and/or XPECT3
References:
[1]
H.Y. Mussa, J. Tennyson, Comput. Phys. Commun. 128 (2000) 434.
[2]
J. Tennyson, B.T. Sutcliffe, Internat. J. Quantum Chem. 42 (1992) 941.
Title of program: ROTLEV3Z
Catalogue number: ADTE
Program summary URL:
http://cpc.cs.qub.ac.uk/summaries/ADTE
Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland
Computer: PC running Linux
Installation: desktop
Other machines on which program tested: Compaq running True64 Unix, Sunfire V750 and V880 systems running SunOS
Programming language used: Fortran 90
High speed storage required: case dependent
No. of lines in distributed program, including test data, etc.: 2919
No. of bytes in distributed program, including test data, etc.: 17 241
Keywords: rotationally excited state, Coriolis coupling, secondary variational method, sparse matrix, vectorised, perpendicular embedding, Radau coordinates
Has code been vectorised or parallelised?: The code has been extensively vectorised
Distribution format: gz
Nature of physical problem: ROTLEV3Z performs the second step in a two-step variational calculation for the bound rotational–vibrational levels of a triatomic system represented by symmetrised Radau coordinates using a perpendicular embedding [1]
Method of solution: A basis is constructed from the solutions of the Coriolis decoupled problem provided by DVR3DRJZ. The problem is constructed entirely within the DVR. The Hamiltonian matrix is diagonalised in core
Restrictions on the complexity of the problem: The size of matrix that can practically be diagonalised
Typical running time: Case de</description><subject>Born–Oppenheimer approximation</subject><subject>Expectation values</subject><subject>Infrared</subject><subject>Microwave</subject><subject>Molecular spectra</subject><subject>Triatomic molecules</subject><subject>Variational principle</subject><issn>0010-4655</issn><issn>1879-2944</issn><issn>1386-9485</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2004</creationdate><recordtype>article</recordtype><recordid>eNp9ULtOAzEQtBBIhMAH0Lmiu2CffS-oUMJLioSEgNba-Nbg6C4OthOJjn_gD_kSHI6aanZnZ1aaIeSUswlnvDxfTvRaT3LGRNonCfbIiNdVk-WNlPtkxBhnmSyL4pAchbBkjFVVI0YEZi-PYnZBga69e_XQ07CxEalxnsY3pBo6vekgWreizlDv4u_8_fm1tQs_8GGNOnrY3aO3EF1vNe1dh8mJ4ZgcGOgCnvzhmDzfXD9N77L5w-399GqeaVE2MQNhoFjIkpUml1jrBUDRgGlL1mAtGl6YQjMjtRSgK2PaHBfcgGlkbYSoykqMydnwNwV532CIqrdBY9fBCt0mqLzmVSFznoR8EGrvQvBo1NrbHvyH4kztylRLlcpUuzJ3VILkuRw8mBJsLXoVtMWVxtb6FF61zv7j_gHNsn96</recordid><startdate>20041101</startdate><enddate>20041101</enddate><creator>Tennyson, Jonathan</creator><creator>Kostin, Maxim A.</creator><creator>Barletta, Paolo</creator><creator>Harris, Gregory J.</creator><creator>Polyansky, Oleg L.</creator><creator>Ramanlal, Jayesh</creator><creator>Zobov, Nikolai F.</creator><general>Elsevier B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SC</scope><scope>8FD</scope><scope>H8D</scope><scope>JQ2</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope></search><sort><creationdate>20041101</creationdate><title>DVR3D: a program suite for the calculation of rotation–vibration spectra of triatomic molecules</title><author>Tennyson, Jonathan ; Kostin, Maxim A. ; Barletta, Paolo ; Harris, Gregory J. ; Polyansky, Oleg L. ; Ramanlal, Jayesh ; Zobov, Nikolai F.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c369t-a3fa5b4606f24e8cbaa59afd609e83915f5c0f4c43ac7ffd2eb1faf948f337673</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2004</creationdate><topic>Born–Oppenheimer approximation</topic><topic>Expectation values</topic><topic>Infrared</topic><topic>Microwave</topic><topic>Molecular spectra</topic><topic>Triatomic molecules</topic><topic>Variational principle</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Tennyson, Jonathan</creatorcontrib><creatorcontrib>Kostin, Maxim A.</creatorcontrib><creatorcontrib>Barletta, Paolo</creatorcontrib><creatorcontrib>Harris, Gregory J.</creatorcontrib><creatorcontrib>Polyansky, Oleg L.</creatorcontrib><creatorcontrib>Ramanlal, Jayesh</creatorcontrib><creatorcontrib>Zobov, Nikolai F.</creatorcontrib><collection>CrossRef</collection><collection>Computer and Information Systems Abstracts</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>ProQuest Computer Science Collection</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Computer and Information Systems Abstracts Academic</collection><collection>Computer and Information Systems Abstracts Professional</collection><jtitle>Computer physics communications</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Tennyson, Jonathan</au><au>Kostin, Maxim A.</au><au>Barletta, Paolo</au><au>Harris, Gregory J.</au><au>Polyansky, Oleg L.</au><au>Ramanlal, Jayesh</au><au>Zobov, Nikolai F.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>DVR3D: a program suite for the calculation of rotation–vibration spectra of triatomic molecules</atitle><jtitle>Computer physics communications</jtitle><date>2004-11-01</date><risdate>2004</risdate><volume>163</volume><issue>2</issue><spage>85</spage><epage>116</epage><pages>85-116</pages><issn>0010-4655</issn><eissn>1879-2944</eissn><eissn>1386-9485</eissn><abstract>The DVR3D program suite calculates energy levels, wavefunctions, and where appropriate dipole transition moments, for rotating and vibrating triatomic molecules. Potential energy and, where necessary, dipole surfaces must be provided. Expectation values of geometrically defined functions can be calculated, a feature which is particularly useful for fitting potential energy surfaces. The programs use an exact (within the Born–Oppenheimer approximation) Hamiltonian and offer a choice of Jacobi or Radau internal coordinates and several body-fixed axes. Rotationally excited states are treated using an efficient two-step algorithm. The programs uses a Discrete Variable Representation (DVR) based on Gauss–Jacobi and Gauss–Laguerre quadrature for all 3 internal coordinates and thus yields a fully point-wise representation of the wavefunctions. The vibrational step uses successive diagonalisation and truncation which is implemented for a number of possible coordinate orderings. The rotational, expectation value and transition dipole programs exploit the savings offered by performing integrals on a DVR grid. The new version has been rewritten in FORTRAN 90 to exploit the dynamic array allocations and the algorithm for dipole and spectra calculations have been substantially improved. New modules allow the
z-axis to be embedded perpendicular to the plane of the molecule and for the calculation of expectation values.
Title of the program: DVR3D suite
Catalogue number: ADTI
Program summary URL:
http://cpc.cs.qub.ac.uk/summaries/ADTI
Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland
Programming language: Fortran 90
No. of lines in distributed program, including test data, etc.: 61 574
No. of bytes in distributed program, including test data, etc.: 972 404
Distribution format: tar.gz
Title of program: DVR3DRJZ
Catalogue number: ADTB
Program summary URL:
http://cpc.cs.qub.ac.uk/summaries/ADTB
Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland
Reference in CPC to previous version: 86 (1995) 175
Catalogue identifier of previous version: ADAK
Authors of previous version: J. Tennyson, J.R. Henderson and N.G. Fulton
Does the new version supersede the original program?: DVR3DRJZ supersedes DVR3DRJ
Computer: PC running Linux
Installation: desktop
Other machines on which program tested: Compaq running True64 Unix; SGI Origin 2000, Sunfire V750 and V880 systems running SunOS, IBM p690 Regatta running AIX
Programming language used in the new version: Fortran 90
Memory required to execute: case dependent
No. of lines in distributed program, including test data, etc.: 4203
No. of bytes in distributed program, including test data, etc.: 30 087
Has code been vectorised or parallelised?: The code has been extensively vectorised. A parallel version of the code, PDVR3D has been developed [1], contact the first author for details
Additional keywords: perpendicular embedding
Distribution format: gz
Nature of physical problem: DVR3DRJZ calculates the bound vibrational or Coriolis decoupled rotational–vibrational states of a triatomic system in body-fixed Jacobi (scattering) or Radau coordinates [2]
Method of solution: All coordinates are treated in a discrete variable representation (DVR). The angular coordinate uses a DVR based on (associated) Legendre polynomials and the radial coordinates utilise a DVR based on either Morse oscillator-like or spherical oscillator functions. Intermediate diagonalisation and truncation is performed on the hierarchical expression of the Hamiltonian operator to yield the final secular problem. DVR3DRJ provides the vibrational wavefunctions necessary for ROTLEV3, ROLEV3B or ROTLEV3Z to calculate rotationally excited states, DIPOLE3 to calculate rotational–vibrational transition strengths and XPECT3 to compute expectation values
Restrictions on the complexity of the problem: (1) The size of the final Hamiltonian matrix that can practically be diagonalised. (2) The order of integration in the radial coordinates that can be dealt with within the machine exponent range. Some adjustment in the code may be necessary when large order Gauss–Laguerre quadrature is used
Typical running time: Case dependent but usually dominated by the final (3D) matrix diagonalisation. The test runs take minutes on a fast PC
Unusual features of the program: A user supplied subroutine containing the potential energy as an analytic function is a program requirement
References:
[1]
H.Y. Mussa, J. Tennyson, Comput. Phys. Commun. 128 (2000) 434.
[2]
J. Tennyson, B.T. Sutcliffe, Internat. J. Quantum Chem. 42 (1992) 941.
Title of program: ROTLEV3
Catalogue number: ADTC
Program summary URL:
http://cpc.cs.qub.ac.uk/summaries/ADTC
Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland
Reference in CPC to previous version: 86 (1995) 175
Catalogue identifier of previous version: ADAL
Authors of previous version: J. Tennyson, J.R. Henderson and N.G. Fulton
Does the new version supersede the original program?: Yes
Computer: PC running Linux
Installation: desktop
Other machines on which program tested: Compaq running True64 Unix; SGI Origin 2000, Sunfire V750 and V880 systems running SunOS
Programming language used: Fortran 90
High speed storage required: case dependent
No. of lines in distributed program, including test data, etc.: 1514
No. of bytes in distributed program, including test data, etc.: 12 652
Has code been vectorised or parallelised?: The code has been extensively vectorised. A parallel version of the code, PROTLEV3 has been developed [1], contact the first author for details
Distribution format: gz
Nature of physical problem: ROTLEV3 performs the second step in a two-step variational calculation for the bound rotational–vibrational levels of a triatomic system represented in either Jacobi or unsymmetrised Radau coordinates
Method of solution: A basis is constructed from the solutions of the Coriolis decoupled problem provided by DVR3DRJZ. The angular coordinate is transformed back to a basis set representation. The sparse Hamiltonian matrix can be diagonalised iteratively or in core
Restrictions on the complexity of the problem: The size of matrix that can practically be diagonalised
Typical running time: Case dependent. The sample data takes less than a minute on a fast PC
Unusual features of the program: Most data is read directly from DVR3DRJZ. ROTLEV3 can provide data to drive DIPOLE3 and/or XPECT3
References: [1] H.Y. Mussa, J. Tennyson, Comput. Phys. Commun. 128 (2000) 434.
Title of program: ROTLEV3B
Catalogue number: ADTD
Program summary URL:
http://cpc.cs.qub.ac.uk/summaries/ADTD
Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland
Reference in CPC to previous version: 86 (1995) 175
Catalogue identifier of previous version: ADAM
Authors of previous version: J. Tennyson, J.R. Henderson and N.G. Fulton
Does the new version supersede the original program?: Yes
Computer: PC running Linux
Installation: desktop
Other machines on which program tested: Compaq running True64 Unix, Sunfire V750 and V880 systems running SunOS
Programming language used: Fortran 90
High speed storage required: case dependent
No. of lines in distributed program, including test data, etc.: 2215
No. of bytes in distributed program, including test data, etc.: 16 595
Has code been vectorised or parallelised?: The code has been extensively vectorised. A parallel version of the code, PROTLEV3B has been developed [1], contact the first author for details
Distribution format: gz
Nature of physical problem: ROTLEV3B performs the second step in a two-step variational calculation for the bound rotational–vibrational levels of a triatomic system represented by symmetrised Radau coordinates using a bisector embedding [2]
Method of solution: A basis is constructed from the solutions of the Coriolis decoupled problem provided by DVR3DRJZ. The problem is constructed entirely within the DVR. The Hamiltonian matrix can be diagonalised iteratively or in core
Restrictions on the complexity of the problem: The size of matrix that can practically be diagonalised
Typical running time: Case dependent. The sample data takes a few minutes on a fast PC
Unusual features of the program: Most data is read directly from DVR3DRJZ. ROTLEV3B can provide data to drive DIPOLE3 and/or XPECT3
References:
[1]
H.Y. Mussa, J. Tennyson, Comput. Phys. Commun. 128 (2000) 434.
[2]
J. Tennyson, B.T. Sutcliffe, Internat. J. Quantum Chem. 42 (1992) 941.
Title of program: ROTLEV3Z
Catalogue number: ADTE
Program summary URL:
http://cpc.cs.qub.ac.uk/summaries/ADTE
Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland
Computer: PC running Linux
Installation: desktop
Other machines on which program tested: Compaq running True64 Unix, Sunfire V750 and V880 systems running SunOS
Programming language used: Fortran 90
High speed storage required: case dependent
No. of lines in distributed program, including test data, etc.: 2919
No. of bytes in distributed program, including test data, etc.: 17 241
Keywords: rotationally excited state, Coriolis coupling, secondary variational method, sparse matrix, vectorised, perpendicular embedding, Radau coordinates
Has code been vectorised or parallelised?: The code has been extensively vectorised
Distribution format: gz
Nature of physical problem: ROTLEV3Z performs the second step in a two-step variational calculation for the bound rotational–vibrational levels of a triatomic system represented by symmetrised Radau coordinates using a perpendicular embedding [1]
Method of solution: A basis is constructed from the solutions of the Coriolis decoupled problem provided by DVR3DRJZ. The problem is constructed entirely within the DVR. The Hamiltonian matrix is diagonalised in core
Restrictions on the complexity of the problem: The size of matrix that can practically be diagonalised
Typical running time: Case de</abstract><pub>Elsevier B.V</pub><doi>10.1016/j.cpc.2003.10.003</doi><tpages>32</tpages><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0010-4655 |
| ispartof | Computer physics communications, 2004-11, Vol.163 (2), p.85-116 |
| issn | 0010-4655 1879-2944 1386-9485 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_28175421 |
| source | Elsevier ScienceDirect Journals |
| subjects | Born–Oppenheimer approximation Expectation values Infrared Microwave Molecular spectra Triatomic molecules Variational principle |
| title | DVR3D: a program suite for the calculation of rotation–vibration spectra of triatomic molecules |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-19T13%3A56%3A24IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=DVR3D:%20a%20program%20suite%20for%20the%20calculation%20of%20rotation%E2%80%93vibration%20spectra%20of%20triatomic%20molecules&rft.jtitle=Computer%20physics%20communications&rft.au=Tennyson,%20Jonathan&rft.date=2004-11-01&rft.volume=163&rft.issue=2&rft.spage=85&rft.epage=116&rft.pages=85-116&rft.issn=0010-4655&rft.eissn=1879-2944&rft_id=info:doi/10.1016/j.cpc.2003.10.003&rft_dat=%3Cproquest_cross%3E28175421%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=28175421&rft_id=info:pmid/&rft_els_id=S0010465504003741&rfr_iscdi=true |