From fffa636cd9b72329cbc2660254b700899a41b255 Mon Sep 17 00:00:00 2001 From: Francois Gygi Date: Wed, 17 Nov 2010 16:53:33 +0000 Subject: [PATCH] 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 --- util/dynmat/README | 14 +++++++++----- util/dynmat/dynmat.C | 8 ++++++-- 2 files changed, 15 insertions(+), 7 deletions(-) diff --git a/util/dynmat/README b/util/dynmat/README index fac53e4..606922c 100644 --- a/util/dynmat/README +++ b/util/dynmat/README @@ -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 diff --git a/util/dynmat/dynmat.C b/util/dynmat/dynmat.C index e5d78f8..07fe659 100644 --- a/util/dynmat/dynmat.C +++ b/util/dynmat/dynmat.C @@ -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 #include -- libgit2 0.26.0