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 @@
4) Run the dynmat program using "force.dat"
use: dynmat force.dat N mass1 .. massN
where N is the number of atoms, mass1 .. massN are the masses (C=12)
Note: the mass must be repeated for each atom.
$ ./dynmat force.dat 6 16 16 1 1 1 1
use: dynmat force.dat Nat1 mass1 [Nat2 mass2] ...
where Nat1 is the number of atoms of mass mass1
Nat2 is the number of atoms of mass mass2, etc.
The mass parameters are in amu (C=12)
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 first six frequencies should be zero. Deviations from zero give
......
......@@ -4,8 +4,12 @@
// The Qbox output should correspond to a sequence of calculations
// using symmetric finite displacements for all atoms in the x,y,z directions
//
// use: diag input_file
// input_file: forces from Qbox XML output file (collected with grep)
// use: dynmat force.dat h Nat1 mass1 [Nat2 mass2] ...
// 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 <cstdlib>
......
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