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sandipde/free-electron-dft
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TO RUN THIS PROGRAM YOU NEED THE FOLLOWING: ================================= 1. zenity 2.24.0 2. dialog 1.1-20080316 3. fftw 3.0 should be in your path 4. ifort 5. mkl library 6. VMD (only for visualization) ================================================ IF YOU GOT THE PRECOMPILED STATIC VERSION THEN YOU DON"T NEED TO BOTHER ABOUT ANY THING !! JUST RUN THE PROGRAM.... ================================================= ----IF YOU WISH TO COMPILE THE SOURCE PACKGE----- ** you need to edit the make file for mkl library path.. do the following .. replace this line :: LFLAGS = -L /opt/intel/mkl/9.1.023/lib/32/ \ in the ./src/makefile , with LFLAGS = -L {YOUR SYSTEM MKL LIB PATH} ====================================== Configuring libXc ================================================= cd ./libxc-1.0-alpha/ make clean ./configure [you may use additional standard options] make cd src/ cp *.mod ../../src/ ==================================================== FOR FURTHER HELP READ THE MANUAL AND PROJECT REPORT IN THE DOC FOLDER ==================================================== HOPE THIS WILL WORK ==================================== PROGRAM BY SANDIP DE ====================================
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dft code for free electron gas
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