mirror of
https://github.com/LCPQ/DEHam
synced 2024-06-29 08:24:49 +02:00
3278aabfeb
Many new features added: 1. getting S2 values 2. possibility of setting position of hole 3. possibility of setting Sbox 4. three Sbox definitions at once 5. Doing only FAM1 or the full set of states 6. efficiency improvements
69 lines
2.2 KiB
Markdown
69 lines
2.2 KiB
Markdown
[](http://dx.doi.org/10.5281/zenodo.20450)
|
|
|
|
# DEHam
|
|
|
|
Double Exchange Hamiltonian: Complete Version
|
|
=============================================
|
|
|
|
(under GNU GENERAL PUBLIC LICENSE v2)
|
|
|
|
_Dependencies_
|
|
---------------
|
|
|
|
1. [PETSc](https://www.mcs.anl.gov/petsc/documentation/installation.html) and [SLEPc](http://slepc.upv.es/documentation/instal.htm)
|
|
|
|
2. [IRPF90](https://github.com/scemama/irpf90)
|
|
|
|
_Compiling_
|
|
------------
|
|
|
|
1. Export environment variables for PETSc and SLEPc
|
|
|
|
```shell
|
|
export PETSC_DIR=${PATH_TO_PETSC_INSTALLATION}
|
|
export SLEPC_DIR=${PATH_TO_SLEPC_INSTALLATION}
|
|
export C_INCLUDE_PATH+=:$PETSC_DIR/include/:$SLEPC_DIR/include:$PETSC_DIR/arch-linux2-c-debug/include/:$SLEPC_DIR/arch-linux2-c-debug/include
|
|
# The "arch-linux2-c-debug" directory can have different names depending on PETSC and SLEPC installation procedure.
|
|
```
|
|
|
|
|
|
2. Make the executable
|
|
|
|
```shell
|
|
make ex1
|
|
```
|
|
|
|
_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 (Ndet)
|
|
7 # The number of orbitals (total)
|
|
1 # The largest number of non-zero elements per row (Multiple of Ndet)
|
|
2 # The total number of processors used in parallel (Multiple of Ndet)
|
|
1 # The number of holes
|
|
0 # The isz (ms-1/2) value
|
|
true # Restrict the hole to the 1'st (i.e. half of natom) Family of states. *false* for no restrictions
|
|
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
|
|
```
|
|
|
|
_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)
|