Search results for "Fortran"
showing 10 items of 26 documents
The problem of interoperability: A common data format for quantum chemistry codes
2007
A common format for quantum chemistry (QC), enhancing code interoperability and communication between different programs, has been designed and implemented. An XML-based format, QC-ML, is presented for representing quantities such as geometry, basis set, and so on, while an HDF5-based format is presented for the storage of large binary data files. Some preliminary applications that use the format have been implemented and are also described. This activity was carried out within the COST in Chemistry D23 project “MetaChem,” in the Working Group “A meta-laboratory for code integration in ab initio methods.” © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007
C3v Top Data System (C3vTDS) software for spectrum simulation of XY3Z symmetric-top molecules using the group chain
2010
Abstract The C3v Top Data System (C3vTDS) program suite has been developed with the aim of studying any rovibrational band or polyad of XY3Z (C3v) symmetric-tops molecules in a singlet electronic state. It is developed in the same way as similar programs for various molecular symmetries (Td, Oh, C4v, C2v and D2h). We work in the O ( 3 ) ⊃ C ∞ v ⊃ C 3 v group chain and this choice has consequences on the method used to specify the input parameters for Hamiltonian and transition moment calculations. One example concerning the ν 2 band of the CH 3 12 D symmetric-top molecule is presented. This package consists in a series of FORTRAN programs called by scripts. The whole package is freely acces…
D2hTDS-ST Software for Stark Spectrum Simulation of X2Y4 Asymmetric-Top Molecules
2011
Abstract We present the D 2 h TDS-ST ( D 2 h -Top Data System for Stark effect) program suite with the aim to simulate Stark spectra of any IR active rovibrational polyad of X 2 Y 4 ( D 2 h ) asymmetric-top molecules. D 2 h TDS-ST consists in a series of FORTRAN programs called by scripts. For calculation of Stark spectra, we obtained the expressions of the dipole moment and polarizability operators of X 2 Y 4 molecules using a tensorial formalism. For convenience, we integrated the D 2 h TDS-ST programs into the D 2 h TDS package. The D 2 h TDS suite (including the D 2 h TDS-ST programs) is freely available at the URL: http://icb.u-bourgogne.fr/OMR/SMA/SHTDS/D2HTDS.html .
Pair potential calculation of molecular associations: a vectorized version
1991
Abstract The program AMYRVF is a vectorized and largely modified version of a previous program called AMYR for calculating molecular associations by means of Fraga's pair-wise atom-atom potential. Three new minimization procedures have been implemented as well as other improvements such as the inclusion of new pair-wise dispersion energy terms with damping functions, and the calculation of topological indices. Benchmark tests have been carried out on an IBM 3090 150E VF; the timings for the new vector algorithms and for the standard scalar computations, as well as the dependence of the overall performance gain on the size of interacting systems are reported for the VS Fortran 2.4 compiler e…
Using the dglars Package to Estimate a Sparse Generalized Linear Model
2015
dglars is a publicly available R package that implements the method proposed in Augugliaro et al. (J. R. Statist. Soc. B 75(3), 471-498, 2013) developed to study the sparse structure of a generalized linear model (GLM). This method, called dgLARS, is based on a differential geometrical extension of the least angle regression method. The core of the dglars package consists of two algorithms implemented in Fortran 90 to efficiently compute the solution curve. dglars is a publicly available R package that implements the method proposed in Augugliaro et al. (J. R. Statist. Soc. B 75(3), 471-498, 2013) developed to study the sparse structure of a generalized linear model (GLM). This method, call…
Simulación de un proceso industrial de cristalización de Cloruro de Sodio (NaCl) y aplicaciones
2014
RESUMEN: La cristalización a partir de disoluciones es importante industrialmente dada la gran variedad de sustancias que se comercializan cristalizadas. Para mejorar la enseñanza aprendizaje de esta Operación Básica, en este trabajo, realizado como Trabajo Fin de Carrera de Ingeniería Química, se ha implementado un programa de simulación de una cristalización, partiendo de los datos de una cristalización industrial de NaCl. El objetivo ha sido manejar herramientas de cálculo para simular y optimizar esta operación, lo que permite conocer más profundamente el proceso de la cristalización y la utilización de las herramientas de cálculo, es decir, utilizar simultáneamente los conocimientos ad…
Empathes: A general code for nudged elastic band transition states search
2022
Abstract An easy and flexible interface, Empathes (Extensible Minimum PATH EStimator), that allows to perform Nudged Elastic Band calculation for the determination of transition states is presented. The code is designed to be easily modified, in order to be associated with the user's preferred calculation software, even with those which implement composite approaches. In particular, the interfaces to Gaussian and Siesta programs are discussed in details, being the former only used for testing purpose, while the latter can be productively employed for transition states search with that commonly used density functional theory software for periodic calculations. Program summary Program Title: …
New time-dependent Monte Carlo algorithm designed to model three-phase batch reactor processes: applications on 2,4-dinitro-toluene hydrogenation on …
2003
Abstract The hydrogenation of 2,4-dinitro-toluene on a Pd/C catalyst was employed as a test reaction to simulate, by the time-dependent Monte Carlo method, processes occurring in a three-phase batch reactor working at isobar and isotherm conditions. A new time-dependent Monte Carlo algorithm, including an original subroutine useful to reduce the time of the simulations, was developed and implemented in Fortran language. The paper describes the flowchart of the code together with the main technical details and the involved physical and chemical models. Computational characteristics, such as the simulated time to reach surface steady state conditions and the effects of the catalyst morphology…
VIBPACK: A package to treat multidimensional electron-vibrational molecular problems with application to magnetic and optical properties
2018
We present a FORTRAN code based on a new powerful and efficient computational approach to solve multidimensional dynamic Jahn-Teller and pseudo Jahn-Teller problems. This symmetry-assisted approach constituting a theoretical core of the program is based on the full exploration of the point symmetry of the electronic and vibrational states. We also report some selected examples of increasing complexity aimed to display the theoretical background as well as the advantages and capabilities of the program to evaluate of the energy pattern, magnetic and optical properties of large multimode vibronic systems. © 2018 Wiley Periodicals, Inc.
Reliability of Monte Carlo event generators for gamma-ray dark matter searches
2013
We study the differences in the gamma-ray spectra simulated by four Monte Carlo event generator packages developed in particle physics. Two different versions of PYTHIA and two of HERWIG are analyzed, namely PYTHIA 6.418 and HERWIG 6.5.10 in Fortran and PYTHIA 8.165 and HERWIG 2.6.1 in C++. For all the studied channels, the intrinsic differences between them are shown to be significative and may play an important role in misunderstanding dark matter signals.