From 763ca132ef7bd33aa0e55aab093f3625ad200b83 Mon Sep 17 00:00:00 2001 From: vijay gopal chilkuri Date: Tue, 20 Dec 2016 12:12:48 +0100 Subject: [PATCH] added readme --- README.md | 39 ++++++++++++++++++++++++++++++++++++++- 1 file changed, 38 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index 626cc19..71eeb4e 100644 --- a/README.md +++ b/README.md @@ -1,2 +1,39 @@ # DEHam -Double Exchange Hamiltonian Complete Version + +Double Exchange Hamiltonian: Complete Version +============================================= + +I. Compiling +------------ + +1. Export environment variables for PETSc and SLEPc +```shell +export PETSC_DIR=/usr/local/Cellar/petsc/3.6.3_4/real +export SLEPC_DIR=/usr/local/Cellar/slepc/3.6.2_1/real/ +``` + +2. Make the executable +```shell +make ex1 +``` + +II. Using DEHam +--------------- + +1. The DEHam program requires an input file which + has the topology of the Hamiltonian and the various parameters + as explained below in a sample inputfile: + +```python +140 # The total number of determinants +7 # The largest number of non-zero elements per row +2 # The number of processors used in parallel +1 # The number of holes +0 # The isz (ms-1/2) value +1,2,3,1,2,3,4,5,6,7 # The topology of the system is specified here +2,3,4,8,7,6,5,6,7,8 # first and second line contain the two sites linked +1,1,1,2,2,2,2,3,3,3 # third line contains the type of link (1 for t, J 2 for K and 3 for none) +.1430,-0.20,0.0000 # The three types of links this line gives J, K +.1430,-0.20,0.0000 # +-1.00,0.0,0.00 # This line gives t +```