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Fortran 90 Lessons for Computational Chemistry

Abstract

The present document is a basic introduction to the Fortran programming language based in several textbooks and references (see Referencias, Chapter 13). It contains the basic scheme of Fortran programming taught in the Computational Chemistry module (fourth year, second semester) of the University of Huelva Chemistry Degree.

Contents

• 1 Introduction
  • 1.1 Objectives
  • 1.2 Main items.
  • 1.3 Example Codes.
• 2 Basic Operations
  • 2.1 Objectives
  • 2.2 Main items.
  • 2.3 Example Codes.
• 3 Introduction to Fortran Arrays
  • 3.1 Objectivos
  • 3.2 Main items.
  • 3.3 Example Codes.
• 4 More on Arrays
  • 4.1 Objectives
  • 4.2 Main items.
  • 4.3 Example Codes.
• 5 Control Structures
  • 5.1 Objectives
  • 5.2 Main items.
  • 5.3 Example codes.
• 6 INPUT/OUTPUT (I)
  • 6.1 Objectivos
  • 6.2 Main Items.
  • 6.3 Example Codes
• 7 Input/Output (II)
  • 7.1 Objectives
  • 7.2 Main items.
  • 7.3 Example Codes
• 8 Subprograms (I): FUNCTIONS
  • 8.1 Objectives
  • 8.2 Main items.
  • 8.3 Example Codes
• 9 Subprograms (II): subroutines
  • 9.1 Objectives
  • 9.2 Main items.
  • 9.3 Example Codes
• 10 Subprograms (III): modules
  • 10.1 Objectives
  • 10.2 Main items.
  • 10.3 Example codes.
• 11 Subprogramas (IV)
  • 11.1 Objetivos
  • 11.2 Puntos destacables.
  • 11.3 Programas usados como ejemplo.
• 12 Instalación y uso de las bibliotecas BLAS y LAPACK
  • 12.1 Objetivos
  • 12.2 Puntos destacables.
  • 12.3 Programas usados como ejemplo.
• 13 Referencias

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Fortran 90 Lessons for Computational Chemistry