Oct 17, 2019   8:07 p.m. Hedviga

# Course syllabus N421P0_4I - Programming (FCFT - WS 2019/2020)

Information sheet          ECTS          Syllabus

Slovak          English

University: Slovak University of Technology in Bratislava
Faculty: Faculty of Chemical and Food Technology
Course unit code: N421P0_4I
Course unit title: Programming
Mode of delivery, planned learning activities and teaching methods:
 seminar 2 hours weekly (on-site method)

Credits allocated: 2

Recommended semester/trimester: Technical Chemistry - master (semi-compulsory), 1. semester
Technical Chemistry - master (semi-compulsory), 1. semester
Level of study: 2.
Prerequisites for registration: none

Assesment methods:
Homeworks make 70% of the points scale and the fibnale exam makes the other 30%.
The notation/clasification is defined by the currently valid study regulations at the Slovak University of Technology in Bratislava.

Learning outcomes of the course unit:
To acquire programming skills and practical experience with programming, mathematical and logical algorithms. To learn how to write simple programs related to evaluation of experimental data and simple quantum chemistry calculations.

Course contents:
1; Introduction + Linux (bash)
2; Linux (bash) + Introduction to fortran, write a program - compile it - run it (my first prog)
3; Basic algebra operations, variables, logical structures and internal functions
4; Condition if: Solution of a quadratic equation
5; do cycles:
Introduction to numerical methods
Solving nonlinear equations using an iterative and Newton methods
6; Applications in physical chemistry (subroutine and function)
Solving the van der Waals equation (cubic problem)
Solving the pH of weak acid and/or base (iterative method)
7; Input/Output
Numeric differentiation and integration (differention of the EPR signal and integration of the surface of the signal)
8; Matrices, read in and write of matrices and vectors. Basic operations with matrices (+-*)
9; LAPACK and BLAS matrix libraries: system of linear equations and inversion
10; Least square method linear in parameters
11; LAPACK and BLAS matrix libraries: diagonalization and multiplication
12; Writing a Huckel method program
13; Helium atom - solving the SCF problem
14; Debug and profile a program, make command, mpi vs. openmp

Basic:
 COMPAQ COMPUTER CORPORATION, C. Compaq Fortran, Language Reference Manual.  [online]. 1999. URL: http://h21007.www2.hp.com/portal/download/files/unprot/fortran/docs/lrm/dflrm.htm. LAWRENCE, N. Compaq Visual Fortran: A Guide to Creating Windows Applications. Digital Press, 2002. 462 p. ISBN 1-55558-249-4. SCHWARZ, H R. FORTRAN - Programme zur Methode der finiten Elemente. Stuttgart : BSB Teubner, 1991. 224 p. ISBN 3-519-22064-4. METCALF, M. -- REID, J. Fortran 90 Explained. Oxford : Oxford University Press, 1992. 294 p. ISBN 0-19-853772-7. HAHN, B D. Fortran 90 for scientists and engineers. London : Edward Arnold Publ, 1994. 351 p. ISBN 0-340-60034-9. HAHN, B D. Fortran 90 for Scientists and Engineers. London : Edward Arnold Publ, 1994. 351 p. ISBN 0-340-60034-9. KOVÁČOVÁ, M. -- JANČO, R. Fortran 90/95.  [online]. 2006. URL: http://is.stuba.sk. CHAPMAN, S J. Fortran 90/95 for scientists and engineers. New York : McGraw-Hill, 2004. 814 p. ISBN 0-07-282575-8. ENGELN-MÜLLGES, G. -- UHLIG, F. Numerical algorithms with Fortran. Berlin : Springer Verlag, 1996. 602 p. ISBN 3-540-60529-0. ENGELN-MULLGES, G. -- UHLING, F. Numerical Algorithms with Fortran: With CD-ROM. Berlin : Springer Verlag, 1996. 602 p. ISBN 3-540-60529-0. JANKOVIČOVÁ, A. Počítače a programovanie. Programovanie v jazyku Fortran. Bratislava : Alfa, 1988. 134 p.

Language of instruction: slovak or english

Notes:

Courses evaluation:
Assessed students in total: 30

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Name of lecturer(s): doc. Ing. Lukáš Bučinský, PhD. (person responsible for course) - slovak, english

Last modification: 29. 1. 2019
Supervisor: doc. Ing. Lukáš Bučinský, PhD. and programme supervisor

Last modification made by Ing. Tomáš Molnár on 01/29/2019.

 Type of output: PDF output (PDF)Document RTF (RTF)XML format for IS (XML IL)