Prof. Daniel Neuhauser, Young Hall 3049, dxn@chem.ucla.edu
Syllabus:
The course would be taught twice a week, M 1-3, and W 1-3, in a computational lab., in 4346 Young Hall (tentative).
Office hours would be determined later. Since the course would be held in lab. setting, it is imperative that you come to all lectures.
TA: To be determined.
ASSIGNMENTS:
assignments_126.txt
Grading:
You will be asked to complete a task or two every week. In addition, you will be asked to complete two larger projects.
I may assign you to work in pairs on the larger projects.
Goal:
When you finish this course you should be able to take a reasonable mathematical problem in chemistry, and be able to convert it into a relevant mathematical program, which you’ll simulate and check.
Resources:
Editor:
·
First, read the attached document on the editor,
emacs_guide.txt
You can also do this by writing, in your Linux terminal
emacs emacs_guide.txt
Fortran-90:
At home you should read about the language
(FORTRAN 90/95, or simply FORTRAN 90 – the 95 version is only slightly
different). Remember that this is
not a course about FORTRAN 90/95, so we’ll learn and use only the features
we’ll need.
While not so elegant or brief as languages like Mathematica or MathCAD, Fortran 90 is quite easy to use (much easier than, say, C++, and almost as easy as Matlab); large programs can be built and effectively debugged with modern compilers (like Lahey FORTRAN); and anybody with exposure to, say, one of the following: C, C++, Basic, Visual Basic, Java, Pascal, Matlab, Simulink, Mathematica, Maple, MathCAD can very quickly learn it.
· The first place to learn FORTRAN 90 is the first set of assignments, on numerical derivatives (and the next, on chemical reactions) – see later for details.
· But at home you should also consult the university of Belfast notes for the introductory-course:
http://www.pcc.qub.ac.uk/tec/courses/f90/stu-notes/f90-stu.html
(and if you want to look for more web-sources see:
http://www.nsc.liu.se/~boein/fortran.html)
· I’ve also assigned a book, FORTRAN 90/95 for Scientists and Engineers, by S. Chapman (McGraw Hill) -- it is good as a reference point, although it contains more features than we’ll need.
Reading:
· You
should read the Notes (pdf) by Prof. Hannes Jonsson, University of
Washington, from a course he taught, starting with the set on differential
equations (the notes will be supplied separately in your directory)
as well as the main course-notes,
Chem_126_all_19.pdf
·
Finally, all the fortran files used in the course
are in the following tar file (Chem. 126 students:
you do not need to download this tar file, since
the files are already on the computer we'll use).
126_fortran.tar