PROGRAM FOR ATOMIC CALCULATION WITH NUMBER OF ELECTRON FROM 0 TO 4

This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or(at your option) any later version.

This program is distributed in the hope that it will be useful,but WITHOUT ANY WARRANTY; without even the implied warranty ofMERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. See http://www.gnu.org/licenses/.

OPERATING SYSTEM: -WINDOWS (TESTED) -LINUX (TESTED) -MAC OS (NOT TESTED)

INSTALL: UNPACK THE ARCHIVE AND RUN FROM TERMINAL: make install clean RUN: ./DFT_MG

COMMAND LINE ARGUMENT: -Z ATOMIC NUMBER (default:4)(max:20) -S1 OCCUPATION NUMBER OF S1 ORBITAL (default: 2) (max:2) -S2 OCCUPATION NUMBER OF S2 ORBITAL (default: 2) (max:2) -C TYPE OF CORREATION "wigner"or "cep-ald"(default) -Q "filename" SAVE THE CHARGE DENSITY ON THE FILE NAME; -H SHOW THIS SCREEN

EXAMPLE ./DFT_MG -Z 4 -S1 2 -S2 2 -C wigner -Q data.txt

MADE BY -LUCA MASSARELLI [email protected] -VALENTINA GREGORI [email protected]