Ebooks ➡ Nonfiction ➡ Computers and Internet ➡ Programming

Quantum Chemistry Program in Fortran

Manash Protim Borpuzari

Dibrugarh, Assam-786004

Assm

C*****************************************************************

C COMPTON EFFECT 1 *

C*****************************************************************

SUBROUTINE COMPTON1

IMPLICIT DOUBLE PRECISION

A=2.426E-12

PI=3.14159268

WRITE

5 FORMAT

READ*, WAVE

WRITE

10 FORMAT

READ*, THETA

WAVE0=WAVE*1.0E-10

WAVE1=WAVE0+A*(1-COS)

WAVE2=WAVE1/1.0E-10

WRITE WAVE2

15 FORMAT

RETURN

END

C*****************************************************************

C COMPTON EFFECT 2 *

C*****************************************************************

SUBROUTINE COMPTON2

IMPLICIT DOUBLE PRECISION

A=2.426E-12

PI=3.14159268

WRITE

5 FORMAT

READ*, WAVE

WRITE

10 FORMAT

READ*, THETA

WAVE0=WAVE*1.0E-10

WAVE1=WAVE0-A*(1-COS)

WAVE2=WAVE1/1.0E-10

WRITE WAVE2

15 FORMAT

RETURN

END

C*****************************************************************

C DE-BROGLIE HYPOTHESIS 1 *

C*****************************************************************

SUBROUTINE DEBROGLIE1

IMPLICIT DOUBLE PRECISION

H=6.62606931E-34

WRITE

5 FORMAT

READ*, W

P=H/W

WRITE P

10 FORMAT

RETURN

END

C*****************************************************************

C DE-BROGLIE HYPOTHESIS 2 *

C*****************************************************************

SUBROUTINE DEBROGLIE2

IMPLICIT DOUBLE PRECISION

H=6.62606931E-34

WRITE

5 FORMAT

READ*, P

W=H/P

WRITE W

10 FORMAT

RETURN

END

C*****************************************************************

C DE-BROGLIE HYPOTHESIS 3 *

C*****************************************************************

SUBROUTINE DEBROGLIE3

IMPLICIT DOUBLE PRECISION

REAL*8 M

H=6.62606931E-34

M=9.109E-31

WRITE

5 FORMAT

READ*, U

W=H/(M*U)

WRITE W

10 FORMAT

RETURN

END

C*****************************************************************

C DE-BROGLIE HYPOTHESIS 4 *

C*****************************************************************

SUBROUTINE DEBROGLIE4

IMPLICIT DOUBLE PRECISION

REAL*8 M

H=6.62606931E-34

M=9.109E-31

e=1.602E-19

WRITE

5 FORMAT

READ*, V

W=H/SQRT

WRITE W

10 FORMAT

RETURN

END

C*********************************************************

C HARMONIC OSCILLATOR 1 *

C*********************************************************

SUBROUTINE HARMONIC1

IMPLICIT DOUBLE PRECISION

H=6.62606931E-34

WRITE

5 FORMAT

READ*, V

WRITE

10 FORMAT

READ*, FREQ

E=(V+0.5)*H*FREQ

WRITE E

15 FORMAT

RETURN

END

C*********************************************************

C HARMONIC OSCILLATOR 2 *

C*********************************************************

SUBROUTINE HARMONIC2

IMPLICIT DOUBLE PRECISION

H=6.62606931E-34

WRITE

10 FORMAT

READ*, FREQ

ZPE=0.5*H*FREQ

WRITE ZPE

15 FORMAT

RETURN

END

C*********************************************************

C HARMONIC OSCILLATOR 3 *

C*********************************************************

SUBROUTINE HARMONIC3

IMPLICIT DOUBLE PRECISION

H=6.62606931E-34

WRITE

5 FORMAT

READ*, FREQ

SPEC=H*FREQ

WRITE SPEC

10 FORMAT

RETURN

END

C*********************************************************

C HARMONIC OSCILLATOR 4 *

C*********************************************************

SUBROUTINE HARMONIC4

IMPLICIT DOUBLE PRECISION

H=6.62606931E-34

WRITE

10 FORMAT

READ*, FREQ

POT=H*FREQ/4

WRITE POT

15 FORMAT

RETURN

END

C*********************************************************

C HARMONIC OSCILLATOR 5 *

C*********************************************************

SUBROUTINE HARMONIC5

IMPLICIT DOUBLE PRECISION

H=6.62606931E-34

WRITE

10 FORMAT

READ*, FREQ

KE=H*FREQ/4

WRITE KE

15 FORMAT

RETURN

END

C*****************************************************************

C HEISENBERG UNCERTAINITY PRINCIPLE 1 *

C*****************************************************************

SUBROUTINE HEISENBERG1

IMPLICIT DOUBLE PRECISION

REAL*8 M

H=6.62606931E-34

PI=3.14159268

M=9.109E-31

WRITE

5 FORMAT

READ*, DELU

DELX=H/(4*PI*M*DELU)

WRITE DELX

10 FORMAT

RETURN

END

C*****************************************************************

C HEISENBERG UNCERTAINITY PRINCIPLE 2 *

C*****************************************************************

SUBROUTINE HEISENBERG2

IMPLICIT DOUBLE PRECISION

REAL*8 M

H=6.62606931E-34

PI=3.14159268

M=9.109E-31

WRITE

5 FORMAT

READ*, DELX

DELU=H/(4*PI*M*DELX)

WRITE DELU

10 FORMAT

RETURN

END

C*********************************************************

C HYDROGEN LIKE ATOM 1 *

C*********************************************************

SUBROUTINE HYDROGEN1

IMPLICIT DOUBLE PRECISION

INTEGER*8 Z

REAL*8 M

H=6.62606931E-34

PI=3.14159268

e=1.602E-19

M=9.109E-31

a=1.113e-10

WRITE

5 FORMAT

READ*, Z

WRITE

10 FORMAT

READ*, N

R=(a*H2*N2)/(4*PI2*M*e2*Z)

R0=R/1.0E-10

WRITE N, Z, R0

15 FORMAT(1X, ‘THE RADIUS OF ORBITAL WITH QUANTUM NUMBER’, 1X, I3,

$ 1X, ‘FOR ATOMIC NUMBER’, 1X, I3, 1X, ‘IS’, 1X, F10.5, 1X,‘A0’)

RETURN

END

C*********************************************************

C HYDROGEN LIKE ATOM 2 *

C*********************************************************

SUBROUTINE HYDROGEN2

IMPLICIT DOUBLE PRECISION

INTEGER*8 Z

REAL*8 M

H=6.62606931E-34

PI=3.14159268

e=1.602E-19

M=9.109E-31

a=1.113e-10

WRITE

5 FORMAT

READ*, Z

WRITE

10 FORMAT

READ*, N

U=2*PI*Z*e2/(a*N*H)

WRITE N, Z, U

15 FORMAT(1X, ‘THE VELOCITY OF THE ELECTRON ‘,1X,

$ I3, 1X, ‘FOR ATOMIC NUMBER’, 1X, I3, 1X, ‘IS’, 1X, E10.5)

RETURN

END

C*********************************************************

C HYDROGEN LIKE ATOM 3 *

C*********************************************************

SUBROUTINE HYDROGEN3

IMPLICIT DOUBLE PRECISION

INTEGER*8 Z

REAL*8 M

H=6.62606931E-34

PI=3.14159268

e=1.602E-19

M=9.109E-31

a=1.113e-10

WRITE

5 FORMAT

READ*, Z

WRITE

10 FORMAT

READ*, N

E=-(1/a)*(2*PI*Z2*M*e4/(N2*H2))

WRITE N, Z, E

15 FORMAT(1X, ‘THE ENERGY OF THE ELECTRON ‘,1X,

$ I3, 1X, ‘FOR ATOMIC NUMBER’, 1X, I3, 1X, ‘IS’, 1X, E40.10)

RETURN

END

C*********************************************************

C HYDROGEN LIKE ATOM 4 *

C*********************************************************

SUBROUTINE HYDROGEN4

IMPLICIT DOUBLE PRECISION

REAL*8 N0, N1

RH=1.09681E7

WRITE

5 FORMAT

READ*, N0

WRITE

10 FORMAT

READ*, N1

VBAR=RH*((1/N12)-(1/N02))

WRITE VBAR

15 FORMAT

RETURN

END

C*********************************************************

C ONE DIMENSIONAL BOX 1 *

C*********************************************************

SUBROUTINE ONEDBOX1

IMPLICIT DOUBLE PRECISION

REAL*8 M

H=6.62606931E-34

M=9.109E-31

WRITE

5 FORMAT

READ*, N

WRITE

10 FORMAT

READ*, A

E=N2*H2/(8*M*A2)

WRITE N, E

15 FORMAT(1X, ‘THE ENERGY OF THE ELECTRON WITH QUANTUM NUMBER’,

$ 1X, I3, 1X, E10.5, ‘J’)

RETURN

END

C*********************************************************

C ONE DIMENSIONAL BOX 2 *

C*********************************************************

SUBROUTINE ONEDBOX2

IMPLICIT DOUBLE PRECISION

REAL*8 M

H=6.62606931E-34

M=9.109E-31

WRITE

5 FORMAT

READ*, N

WRITE

10 FORMAT

READ*, A

X=A/2

WRITE X

15 FORMAT

RETURN

END

C*********************************************************

C ONE DIMENSIONAL BOX 3 *

C*********************************************************

SUBROUTINE ONEDBOX3

IMPLICIT DOUBLE PRECISION

REAL*8 M

H=6.62606931E-34

PI=3.14159268

M=9.109E-31

WRITE

5 FORMAT

READ*, N

WRITE

10 FORMAT

READ*, A

X2=A3/3 – A2/2*PI2*N2

WRITE ×2

15 FORMAT(1X, ‘THE EXPECTATION VALUE OF X2 IS’, 1X,

$ E20.10)

RETURN

END

C*********************************************************

C ONE DIMENSIONAL BOX 4 *

C*********************************************************

SUBROUTINE ONEDBOX4

IMPLICIT DOUBLE PRECISION

REAL*8 M

H=6.62606931E-34

WRITE

5 FORMAT

READ*, N

WRITE

10 FORMAT

READ*, A

PX2=N2*H2/4*A2

WRITE PX2

15 FORMAT(1X, ‘THE EXPECTATION VALUE OF PX2 IS’, 1X,

$ E20.10)

RETURN

END

C*********************************************************

C ONE DIMENSIONAL BOX 5 *

C*********************************************************

SUBROUTINE ONEDBOX5

IMPLICIT DOUBLE PRECISION

REAL*8 M

H=6.62606931E-34

M=9.109E-31

WRITE

10 FORMAT

READ*, A

ZPE=H2/8*M*A2

WRITE ZPE

15 FORMAT

RETURN

END

C*********************************************************

C ONE DIMENSIONAL BOX 6 *

C*********************************************************

SUBROUTINE ONEDBOX6

IMPLICIT DOUBLE PRECISION

REAL*8 M

H=6.62606931E-34

M=9.109E-31

WRITE

10 FORMAT

READ*, A

WRITE

15 FORMAT

READ*, N1, N2

SPEC=(H2/8*M*A2)*(N22-N12)

WRITE SPEC

20 FORMAT

RETURN

END

C*********************************************************

C ONE DIMENSIONAL BOX 7 *

C*********************************************************

SUBROUTINE ONEDBOX7

IMPLICIT DOUBLE PRECISION

REAL*8 M

H=6.62606931E-34

PI=3.14159268

M=9.109E-31

WRITE

10 FORMAT

READ*, A

WRITE

15 FORMAT

READ*, N

WRITE

20 FORMAT

READ*, X

F=SQRT*SIN)

WRITE F

25 FORMAT

RETURN

END

C*********************************************************

C PHOTOELECTRIC EFFECT *

C*********************************************************

SUBROUTINE PHOTOELECTRIC

IMPLICIT DOUBLE PRECISION

H=6.62606931E-34

WRITE

5 FORMAT

READ*, F0, F

ENERGY=H*F-H*F0

WRITE ENERGY

10 FORMAT

RETURN

END

C*****************************************************************

C PLANCK’S LAW 1 *

C*****************************************************************

SUBROUTINE PLANCK1

IMPLICIT DOUBLE PRECISION

H=6.62606931E-34

C=2.998E08

BOLTZ=1.3806E-23

WRITE

5 FORMAT

READ*, FREQ

WRITE

10 FORMAT

READ*, TEMP

VAL=(2*H*FREQ3/(C2))*(1/(EXP)-1))

WRITE VAL

15 FORMAT

RETURN

END

C*****************************************************************

C PLANCK’S LAW 2 *

C*****************************************************************

SUBROUTINE PLANCK2

IMPLICIT DOUBLE PRECISION

H=6.62606931E-34

PI=3.14159268

C=2.998E08

BOLTZ=1.3806E-23

WRITE

5 FORMAT

READ*, FREQ

WRITE

10 FORMAT

READ*, TEMP

VAL=(8*PI*H*FREQ3/C3)*(1/(EXP)-1))

WRITE VAL

15 FORMAT

RETURN

END

C*****************************************************************

C QUANTIZATION OF ENERGY *

C*****************************************************************

SUBROUTINE QUANTIZATION

IMPLICIT DOUBLE PRECISION

H=6.62606931E-34

WRITE

5 FORMAT

READ*, N

WRITE

10 FORMAT

READ*, FREQ

E=N*H*FREQ

WRITE E

15 FORMAT

RETURN

END

C*********************************************************

C RIGID ROTOR 1 *

C*********************************************************

SUBROUTINE RIGIDROTOR1

IMPLICIT DOUBLE PRECISION

REAL*8 I

H=6.62606931E-34

PI=3.14159268

WRITE

5 FORMAT

READ*, I

WRITE

10 FORMAT

READ*, J

E=J*(J+1)*H2/8*PI2*I

WRITE E

15 FORMAT

RETURN

END

C*********************************************************

C RIGID ROTOR 2 *

C*********************************************************

SUBROUTINE RIGIDROTOR2

IMPLICIT DOUBLE PRECISION

REAL*8 I

H=6.62606931E-34

PI=3.14159268

WRITE

5 FORMAT

READ*, I

WRITE

10 FORMAT

READ*, J

SPEC=2*J*H2/8*PI2*I

WRITE SPEC

15 FORMAT

RETURN

END

C*********************************************************

C PARTICLE IN A RING 1 *

C*********************************************************

SUBROUTINE RING1

IMPLICIT DOUBLE PRECISION

REAL*8 I

H=6.62606931E-34

PI=3.14159268

WRITE

5 FORMAT

READ*, I

WRITE

10 FORMAT

READ*, M

E=M2*H2/8*PI2*I

WRITE E

15 FORMAT

RETURN

END

C*********************************************************

C PARTICLE IN A RING 2 *

C*********************************************************

SUBROUTINE RING2

IMPLICIT DOUBLE PRECISION

REAL*8 M

PI=3.14159268

WRITE

5 FORMAT

READ*, THETA

WRITE

10 FORMAT

READ*,M

RP=(1/SQRT)*COS

IP=(1/SQRT)*SIN

WRITE RP, IP

15 FORMAT

RETURN

END

C*****************************************************************

C STEFAN-BOLTZMAN LAW 1 *

C*****************************************************************

SUBROUTINE STEFAN_BOLTZMAN1

IMPLICIT DOUBLE PRECISION

SIG=5.67E-08

WRITE

5 FORMAT

READ*, T

R=SIG*T4

WRITE R

10 FORMAT

RETURN

END

C*****************************************************************

C STEFAN-BOLTZMAN LAW 2 *

C*****************************************************************

SUBROUTINE STEFAN_BOLTZMAN2

IMPLICIT DOUBLE PRECISION

SIG=5.67E-08

WRITE

5 FORMAT

READ*, R

T=(SIG/R)¼

WRITE T

10 FORMAT

RETURN

END

C*********************************************************

C PARTICLE IN A SPHERE *

C*********************************************************

SUBROUTINE SPHERE

IMPLICIT DOUBLE PRECISION

REAL*8 I

H=6.62606931E-34

PI=3.14159268

WRITE

5 FORMAT

READ*, I

WRITE

10 FORMAT

READ*, L

E=L*(L+1)*H2/8*PI2*I

WRITE E

15 FORMAT

RETURN

END

C*********************************************************

C THREE DIMENSIONAL BOX 1 *

C*********************************************************

SUBROUTINE THREEDBOX

IMPLICIT DOUBLE PRECISION

REAL*8 M

H=6.62606931E-34

M=9.109E-31

WRITE

5 FORMAT

READ*, X, Y, Z

WRITE

10 FORMAT

READ*, NX, NY, NZ

E=(H2/8*M)*(NX2/X2 + NY2/Y2 +NZ2/Y2)

WRITE E

15 FORMAT

RETURN

END

C*********************************************************

C TWO DIMENSIONAL BOX 1 *

C*********************************************************

SUBROUTINE TWODBOX1

IMPLICIT DOUBLE PRECISION

REAL*8 M

H=6.62606931E-34

M=9.109E-31

WRITE

5 FORMAT

READ*, X, Y

WRITE

10 FORMAT

READ*, NX, NY

E=(H2/8*M)*(NX2/X2 + NY2/Y2 )

WRITE E

15 FORMAT

RETURN

END

C*********************************************************

C 2DHARMONIC OSCILLATOR *

C*********************************************************

SUBROUTINE TWODHARMONIC

IMPLICIT DOUBLE PRECISION

H=6.62606931E-34

WRITE

5 FORMAT

READ*, VX, VY

WRITE

10 FORMAT

READ*, FREQX, FREQY

E=(VX+0.5)*H*FREQX + (VY+0.5)*H*FREQY

WRITE E

15 FORMAT

RETURN

END

C*****************************************************************

C WEIN DISPLACEMENT LAW 1 *

C*****************************************************************

SUBROUTINE WEIN1

IMPLICIT DOUBLE PRECISION (A-H,O-Z)

C=2.88

WRITE

5 FORMAT

READ*, T

W=C/T

WRITE W

10 FORMAT

RETURN

END

C*****************************************************************

C WEIN DISPLACEMENT LAW 2 *

C*****************************************************************

SUBROUTINE WEIN2

IMPLICIT DOUBLE PRECISION (A-H,O-Z)

C=2.88

WRITE

5 FORMAT

READ*, W

T=C/W

WRITE W

10 FORMAT

RETURN

END