mirror of
https://github.com/LCPQ/DEHam
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68 lines
2.0 KiB
Markdown
68 lines
2.0 KiB
Markdown
[](http://dx.doi.org/10.5281/zenodo.20450)
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# DEHam
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Double Exchange Hamiltonian: Complete Version
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=============================================
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(under GNU GENERAL PUBLIC LICENSE v2)
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_Dependencies_
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---------------
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1. [PETSc](https://www.mcs.anl.gov/petsc/documentation/installation.html) and [SLEPc](http://slepc.upv.es/documentation/instal.htm)
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2. [IRPF90](https://github.com/scemama/irpf90)
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_Compiling_
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------------
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1. Export environment variables for PETSc and SLEPc
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```shell
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export PETSC_DIR=${PATH_TO_PETSC_INSTALLATION}
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export SLEPC_DIR=${PATH_TO_SLEPC_INSTALLATION}
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export C_INCLUDE_PATH+=:$PETSC_DIR/include/:$SLEPC_DIR/include:$PETSC_DIR/arch-linux2-c-debug/include/:$SLEPC_DIR/arch-linux2-c-debug/include
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# The "arch-linux2-c-debug" directory can have different names depending on PETSC and SLEPC installation procedure.
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```
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2. Make the executable
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```shell
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make ex1
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```
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_Using DEHam_
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---------------
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1. The DEHam program requires an input file which
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has the topology of the Hamiltonian and the various parameters
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as explained below in a sample inputfile:
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```python
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140 # The total number of determinants (Ndet)
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7 # The number of orbitals (total)
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1 # The largest number of non-zero elements per row (Multiple of Ndet)
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2 # The total number of processors used in parallel (Multiple of Ndet)
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1 # The number of holes
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0 # The isz (ms-1/2) value
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1,2,3,1,2,3,4,5,6,7 # The topology of the system is specified here
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2,3,4,8,7,6,5,6,7,8 # first and second line contain the two sites linked
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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)
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.1430,-0.20,0.0000 # The three types of links this line gives J, K
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.1430,-0.20,0.0000 #
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-1.00,0.0,0.00 # This line gives t
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```
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2. running DEHam
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```shell
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mpiexec -n [nprocs] ./ex1 inpfile
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```
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_Publications using this code_
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-------------------------------
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1. High-Spin Chains and Crowns from Double-Exchange Mechanism [doi:10.3390/cryst6040039](http://www.dx.doi.org/10.3390/cryst6040039)
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