ELSES

About

ELSES means Extra-Large-Scale Electronic Structure calculation code (http://www.elses.jp/).

Reference

Takeo Hoshi, Susumu Yamamoto, Takeo Fujiwara, Tomohiro Sogabe, Shao-Liang Zhang, An order-N electronic structure theory with generalized eigenvalue equations and its application to a ten-million-atom system, J. Phys.: Condens. Matter 24, 165502, 5pp. (2012). http://dx.doi.org/10.1088/0953-8984/24/16/165502

Minimum installation guide

You can build ELSES in the minimum configuration that avoids MPI and external libraries except BLAS and LAPACK. A standard linux environment is assumed here.

1. Prepare a fortran compiler and BLAS and LAPACK.

2. Get and uncompress the ELSES package file.

3. Copy Makefile.inc.default into Makefile.inc at the root directory of the ELSES package.

$ cp Makefile.inc.default Makefile.inc

4. Edit Makefile.inc in the following four lines

FC = gfortran
FFLAGS = -O0 -fopenmp
LDFLAGS = $(FFLAGS)
LIBS = -llapack -lblas -lgompc

according to your environment. The default desciription is written for gfortran.

Note: The line with 'FFLAGS=' is the one for the compiler options. Examples are shown here. Ex.1 debug option with gfortran

FFLAGS = -Wall -pedantic -fbounds-check -fbacktrace -O -Wuninitialized -ffpe-trap=invalid,zero,overflow

5. Build the code by the make command

$ make  

6. Confirm if the binary file appears in

bin/elses

After the installation, read the English or Japanese Quick Start in

doc/quick-start-e.pdf
doc/quick-start-j.pdf