CommandLineUI_start
|
Last change
on this file since ffb6bf was a0bcf1, checked in by Frederik Heber <heber@…>, 17 years ago |
|
-initial commit
-Minimum set of files needed from ESPACK SVN repository
-Switch to three tantamount package parts instead of all relating to pcp (as at some time Ralf's might find inclusion as well)
|
-
Property mode
set to
100644
|
|
File size:
1.0 KB
|
| Line | |
|---|
| 1 | # Project: ParallelCarParrinello
|
|---|
| 2 | # Jan Hamaekers
|
|---|
| 3 | # Frederik Heber
|
|---|
| 4 | # 2005
|
|---|
| 5 | #
|
|---|
| 6 | # File: README
|
|---|
| 7 |
|
|---|
| 8 | Electronic Structure PACKage
|
|---|
| 9 |
|
|---|
| 10 | Is a collection of mathematical-physical programs to calculate via various ab-initio methods
|
|---|
| 11 | such as density functional theory or Hartree-Fock electronic(-magnetic) properties including
|
|---|
| 12 | the molecular (Car&Parrinello) dynamics of a many electron system. Especially, the linear
|
|---|
| 13 | response of the system to a external magnetic field in a perturbation approach in terms of
|
|---|
| 14 | susceptibility and chemical shielding is implemented via the Density Functional Perturbation
|
|---|
| 15 | Theory. It was developed mainly by Jan Hamaekers (pcp) with additional code by Frederik Heber
|
|---|
| 16 | (dfpt part in pcp) and also Ralf Wildenhuis (Gauss) at the Institute for Numerical Simulation
|
|---|
| 17 | at the University of Bonn[1].
|
|---|
| 18 |
|
|---|
| 19 |
|
|---|
| 20 |
|
|---|
| 21 | INSTALLATION NOTES
|
|---|
| 22 | ==================
|
|---|
| 23 |
|
|---|
| 24 | In general gcc or alike is needed to compile the sources, for more specific demands see the README files in the sub directory of each package part.
|
|---|
| 25 |
|
|---|
| 26 | LINKS
|
|---|
| 27 | =====
|
|---|
| 28 | [1] http://www.ins.uni-bonn.de/
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
