! Some important Parameters, to convert to a.u. ! - AUTOA = 1. a.u. in Angstroem ! - RYTOEV = 1 Ry in Ev ! - EVTOJ = 1 eV in Joule ! - AMTOKG = 1 atomic mass unit ("proton mass") in kg ! - BOLKEV = Boltzmanns constant in eV/K ! - BOLK = Boltzmanns constant in Joule/K REAL(q), PARAMETER :: AUTOA=0.529177249_q,RYTOEV=13.605826_q REAL(q), PARAMETER :: EVTOJ=1.60217733E-19_q,AMTOKG=1.6605402E-27_q, & & BOLKEV=8.6173857E-5_q,BOLK=BOLKEV*EVTOJ REAL(q), PARAMETER :: EVTOKCAL=23.06 ! FELECT = (the electronic charge)/(4*pi*the permittivity of free space) ! in atomic units that is just e^2 ! EDEPS = electron charge divided by the permittivity of free space ! in atomic units that is just 4 pi e^2 ! HSQDTM = (plancks CONSTANT/(2*PI))**2/(2*ELECTRON MASS) ! REAL(q),PARAMETER :: PI =3.141592653589793238_q,TPI=2*PI COMPLEX(q),PARAMETER :: CITPI = (0._q,1._q)*TPI REAL(q),PARAMETER :: FELECT = 2*AUTOA*RYTOEV,EDEPS=4*PI*2*RYTOEV*AUTOA,& & HSQDTM = RYTOEV*AUTOA*AUTOA