subroutine initial include 'global.inc' PI = 4. * ATAN(1.) TWOPI = 2.*PI * *** Glambd give wave de Broglie in Angstroms Glambd= 0.1*6.6260*sqrt(6.02214)/sqrt(2.*PI*1.38066) Glambd= Glambd/sqrt(Tmas*TEMP) ! zz = exp(ch_pot/Temp)/(Glambd*Glambd*Glambd) ! For ideal atomic gas: zz = PRESS/TEMP ! zz in 1/A**3 !!!!!!! ! *** copy the *pore into *porT for calculations * ! zport = zpore xport = xpore yport = ypore ! *** **************************************************************** ! calculate the initial energies and the volume of the system call lstmake print *, 'In INITIAL: lstmake finished' * rIni = rand_rec(-ISEED) ! initialize random number generator ! do i =1,N ! do j = 1,N ! UU(i,j) = 0.0 ! enddo ! enddo CALL ENERGY_tot ! initial energies calculated print *, 'In INITIAL:total energy and volume calculated',HTOT,VTOT VOL = VTOT ENTH = HTOT UGT = UGTOT N = Npart open(55,file='ene.ini',status='unknown') do J = 1,N EGG(J)=EGT(J) ! Total wall interaction of J particle ENmol(j)=ENmolt(j) ! Total interaction of J particle write(55,'(i4,3(2x,f15.4))')j,egg(j),enmol(j) ! UU(J,J) = 0.0 ! do I = J+1,N ! UU(I,J) = UTT(I,J) ! UU(j,i) = UU(i,j) ! enddo enddo close(55) Epair = Htot-UGtot write(6,6666)UGT/n,EPAIR/n,ESM/n,ENTH/n 6666 FORMAT (2X,' UGT/n = ',F12.6,/, & 2X,'EPAIR/n = ',F12.6,/, & 2X,' ESM/n = ',F12.6,/, & 2X,' ENTH/n = ',F12.6) WRITE (6,687) ENTH/n,VOL/n 687 FORMAT (5X,'Initial enthalpy/n =',F20.10,/, & 5X,'Initial volume/n =',F20.10) WRITE (6,1002) 1002 FORMAT (20('-*-')) * *** *********************************************************** * ITT - total number of translational moves * IAT - number of accepted translational moves * IACT - number of conditionally accepted translational moves ITT = 0 IAT = 0 IACT = 0 * *** * ITO - total number of orientational moves * IAO - number of accepted orientational moves * IACO - number of conditionnaly accepted orientational moves ITO = 0 IAO = 0 IACO = 0 * *** * ITC - total number of exchange moves * IAA - number of accepted new particle * IAR - number of removed a particle ITC = 0 IAR = 0 IAA = 0 end