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@ -7,14 +7,14 @@ Double Exchange Hamiltonian: Complete Version
(under GNU GENERAL PUBLIC LICENSE v2) (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) 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. [IRPF90](https://github.com/scemama/irpf90)
2. Compiling _Compiling_
------------ ------------
1. Export environment variables for PETSc and SLEPc 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. # The "arch-linux2-c-debug" directory can have different names depending on PETSC and SLEPC installation procedure.
``` ```
2. Make the executable 2. Make the executable
```shell ```shell
make ex1 make ex1
``` ```
3. Using DEHam _Using DEHam_
--------------- ---------------
1. The DEHam program requires an input file which 1. The DEHam program requires an input file which
has the topology of the Hamiltonian and the various parameters has the topology of the Hamiltonian and the various parameters
as explained below in a sample inputfile: as explained below in a sample inputfile:
```python ```python
140 # The total number of determinants 140 # The total number of determinants
7 # The largest number of non-zero elements per row 7 # The largest number of non-zero elements per row
2 # The number of processors used in parallel 2 # The number of processors used in parallel
1 # The number of holes 1 # The number of holes
0 # The isz (ms-1/2) value 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 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 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) 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 # The three types of links this line gives J, K
.1430,-0.20,0.0000 # .1430,-0.20,0.0000 #
-1.00,0.0,0.00 # This line gives t -1.00,0.0,0.00 # This line gives t
``` ```
2. running DEHam 2. running DEHam
```shell ```shell
mpiexec -n [nprocs] ./ex1 inpfile 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) 1. High-Spin Chains and Crowns from Double-Exchange Mechanism [doi:10.3390/cryst6040039](http://www.dx.doi.org/10.3390/cryst6040039)