Ab Initio Molecular Dynamics Simulation Methods in Chemistry - Solutions (Batista - Yale U.pdf

文档介绍：2006 Summer School putational Materials Science
Lecture Notes: Ab Initio Molecular Dynamics Simulation Methods in Chemistry
Victor S. Batista∗
Yale University, Department of Chemistry, 208107, New Haven, Connecticut 06520-8107, .
I Solutions to Problems
Problem 1:
In order to visualize the output of this program, cut the source code attached below save it in a file named
, compile it by typing
f77 -o Problem1
run it by typing
./Problem1
Visualize the output as follows: type
gnuplot
then type
plot ‘‘’’
That will show the representation of the Gaussian state, introduced in Eq. (6) in terms of an array of numbers
associated with a grid in coordinate space. To exit, type
quit
∗E-mail: victor.******@
1
Download from (/∼batista/P1/),
PROGRAM Problem_1
call Initialize()
CALL SAVEWF(0)
END
SUBROUTINE Initialize()
c
c Wave Packet Initialization: Gaussian centered at xk, with momentum pk
c
IMPLICIT NONE
INTEGER nptx,npts,kk
COMPLEX chi,EYE
REAL omega,xmin,xmax,dx,pi,mass,xk,pk,x,alpha
PARAMETER(npts=10,nptx=2**npts)
COMMON / wfunc/ chi(nptx)
common /xy/ xmin,xmax
common /packet/mass,xk,pk
xmin=-20.
xmax=20.
EYE=(,)
pi= acos(-)
omega=1.
dx=(xmax-xmin)/real(nptx)
pk=
xk=
mass=
alpha=mass*omega
do kk=1,nptx
x=xmin+kk*dx
chi(kk)=((alpha/pi)**)
1 *exp(-alpha/2.*(x-xk)**2+EYE*pk*(x-xk))
end do
RETURN
END
SUBROUTINE SAVEWF(j)
c
c Save Wave-packet in coordinate space
c
IMPLICIT NONE
INTEGER nptx,npts,kk,j
COMPLEX chi,EYE
REAL RV,omega,xmin,xmax,dx,pi,mass,xk,pk,x,alpha,Vpot,RKE
character*9 B
PARAMETER(npts=10,nptx=2**npts)
COMMON / wfunc/ chi(nptx)
common /xy/ xmin,xmax
common /packet/mass,xk,pk
write(B, ’(A,)’) ’arch.’, j
OPEN(1,FILE=B)
dx=(xmax-xmin)/real(nptx)
do kk=1,nptx
x=xmin+kk*dx
WRITE(1,22) x,chi(kk)
end do
CLOSE(1)
22 FORMAT(6(e