Commit fffa636c by Francois Gygi

Corrected comments and README file for new command line arguments


git-svn-id: http://qboxcode.org/svn/qb/trunk@831 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 4d8305e5
...@@ -31,11 +31,15 @@ ...@@ -31,11 +31,15 @@
4) Run the dynmat program using "force.dat" 4) Run the dynmat program using "force.dat"
use: dynmat force.dat N mass1 .. massN use: dynmat force.dat Nat1 mass1 [Nat2 mass2] ...
where N is the number of atoms, mass1 .. massN are the masses (C=12) where Nat1 is the number of atoms of mass mass1
Note: the mass must be repeated for each atom. Nat2 is the number of atoms of mass mass2, etc.
The mass parameters are in amu (C=12)
$ ./dynmat force.dat 6 16 16 1 1 1 1
Example for the water dimer (with oxygen atoms first, hydrogen last)
Two oxygen atoms of mass 16, four hydrogen atoms of mass 1
Displacements used to compute forces are 0.01 (a.u.)
$ ./dynmat force.dat 0.01 2 16 4 1
The frequencies are printed twice in order of increasing magnitude. The frequencies are printed twice in order of increasing magnitude.
The first six frequencies should be zero. Deviations from zero give The first six frequencies should be zero. Deviations from zero give
......
...@@ -4,8 +4,12 @@ ...@@ -4,8 +4,12 @@
// The Qbox output should correspond to a sequence of calculations // The Qbox output should correspond to a sequence of calculations
// using symmetric finite displacements for all atoms in the x,y,z directions // using symmetric finite displacements for all atoms in the x,y,z directions
// //
// use: diag input_file // use: dynmat force.dat h Nat1 mass1 [Nat2 mass2] ...
// input_file: forces from Qbox XML output file (collected with grep) // input_file: force.dat: forces from Qbox XML output file (collected with grep)
// h: displacement used in the force calculations (a.u.)
// Nat1: number of atoms of mass mass1
// Nat2: (optional) number of atoms of mass mass2
// (repeat the above for all atomic species)
#include <cassert> #include <cassert>
#include <cstdlib> #include <cstdlib>
......
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