From 31c7aa26946673afbfeb1ae648594d9d16998810 Mon Sep 17 00:00:00 2001 From: vijay Date: Mon, 15 Jan 2018 12:41:40 +0100 Subject: [PATCH 1/2] export path for c compiler --- README.md | 47 ++++++++++++++++++++++++----------------------- 1 file changed, 24 insertions(+), 23 deletions(-) diff --git a/README.md b/README.md index 186955e..38d4ff9 100644 --- a/README.md +++ b/README.md @@ -19,16 +19,17 @@ Double Exchange Hamiltonian: Complete Version 1. Export environment variables for PETSc and SLEPc - ```shell - export PETSC_DIR=${PATH_TO_PETSC_INSTALLATION} - export SLEPC_DIR=${PATH_TO_SLEPC_INSTALLATION} - ``` +```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 +``` 2. Make the executable - ```shell - make ex1 - ``` +```shell +make ex1 +``` 3. Using DEHam --------------- @@ -37,25 +38,25 @@ Double Exchange Hamiltonian: Complete Version 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 ------------------------------- From 5357361c1237dfabd9086ed2d6cb48075c99ec21 Mon Sep 17 00:00:00 2001 From: vijay Date: Mon, 15 Jan 2018 12:47:44 +0100 Subject: [PATCH 2/2] cosmetics --- README.md | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/README.md b/README.md index 38d4ff9..9121fe5 100644 --- a/README.md +++ b/README.md @@ -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 @@ -31,7 +31,7 @@ export C_INCLUDE_PATH+=:$PETSC_DIR/include/:$SLEPC_DIR/include:$PETSC_DIR/arch-l make ex1 ``` -3. Using DEHam +_Using DEHam_ --------------- 1. The DEHam program requires an input file which @@ -58,7 +58,7 @@ make ex1 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)