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Advanced use of FORTRAN language, 1,5 credits

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The course syllabus was confirmed by the Faculty board for graduate studies 11 May 2020. The course is in the third cycle and amounts to 1.5 credits.
The course syllabus is formally approved in Swedish. This is a translation.

Learning outcomes

The course aims at giving synoptic knowledge of the use of FORTRAN computer language to achieve efficiency in communication with a computational hardware. The course focuses on implementing efficient programming practice.

On completion of the course, participants shall be able to

Knowledge and understanding

• Understand the basic principles of computer languages and compilers
• Understand the limitations of the syntax of FORTRAN
• Understand the main design of hardware architecture

Skills and abilities

• Use FORTRAN to solve practical problems in chemistry and physics
• Analyze FORTRAN coding and identify limitations and drawbacks
• Use debuggers and profiling tools

Judgement and approach

• Compare and optimize computational codes
• Understand the limitation of hardware and software
• Become familiar with main algorithms used in theoretical chemistry

Course content

The course covers programming aspects in FORTRAN computer language, which are related to software design and hardware architecture. Specific topics covered in the course includes: IEEE standards for machine representation of data, accuracy of the arithmetic calculations, stability of numerical algorithms, most common problems with code optimization, efficient use of computer memory.

Teaching

Lectures: Basic theory and studies of relevant examples
Exercises: Supervised tutorials in practical calculations and problem solving

Assessment

Formative assessment is performed by continuous examination of specific problems during the course and of a small project, related to optimization of a sample code.

Grading scale

Possible grades are Pass and Fail.

Language of instruction

The course is given in English.

Entry requirements

In addition to general entry requirements, admittance to the course requires knowledge of the syntax of at least one FORTRAN dialect.

Course responsible teacher and unit/division

Valera Veryazov
Email: valera.veryazov@compchem.lu.se

Computational Chemistry, KILU

Do you have questions? Please contact viveka.alfredsson@chem.lu.se