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DEHam
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Merge branch 'master' into patch-2

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README.md
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@ -7,14 +7,14 @@ Double Exchange Hamiltonian: Complete Version
(under GNU GENERAL PUBLIC LICENSE v2)
1. Dependencies
_Dependencies_
---------------
1. [PETSc](https://www.mcs.anl.gov/petsc/documentation/installation.html) and [SLEPc](http://slepc.upv.es/documentation/current/docs/instal.htm)
2. [IRPF90](https://github.com/scemama/irpf90)
2. Compiling
_Compiling_
------------
1. Export environment variables for PETSc and SLEPc
@ -26,40 +26,41 @@ Double Exchange Hamiltonian: Complete Version
# The "arch-linux2-c-debug" directory can have different names depending on PETSC and SLEPC installation procedure.
```
2. Make the executable
```shell
make ex1
```
```shell
make ex1
```
3. Using DEHam
_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
```
```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
```
2. running DEHam
```shell
mpiexec -n [nprocs] ./ex1 inpfile
```
```shell
mpiexec -n [nprocs] ./ex1 inpfile
```
4. Publications using this code
_Publications using this code_
-------------------------------
1. High-Spin Chains and Crowns from Double-Exchange Mechanism [doi:10.3390/cryst6040039](http://www.dx.doi.org/10.3390/cryst6040039)