-
Notifications
You must be signed in to change notification settings - Fork 0
/
raman-spec.f90
88 lines (52 loc) · 1.45 KB
/
raman-spec.f90
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
program main
implicit none
integer :: i,j
integer :: natoms
integer :: nmodes
double precision,parameter :: pi=acos(-1.)
double precision :: freqmin
double precision :: freqmax
integer,parameter :: nfreq= 50001
double precision :: sme
double precision :: gaussian
double precision :: freq,soma
double precision,allocatable,dimension(:,:) :: ramandata
double precision :: aux
character(len=2) :: caux
!variaveis getarg
character*30 arg
integer ios
CALL getarg(1, arg)
read(arg,*,iostat=ios) natoms
CALL getarg(2, arg)
read(arg,*,iostat=ios) freqmin
CALL getarg(3, arg)
read(arg,*,iostat=ios) freqmax
CALL getarg(4, arg)
read(arg,*,iostat=ios) sme
nmodes = 3*natoms
allocate(ramandata(nmodes-3,2))
read(*,*) caux
do i=1,nmodes-3
read(*,*) aux,ramandata(i,1),aux,aux,ramandata(i,2)
end do
do i=1,nfreq
freq= freqmin + (freqmax-freqmin)*((i-1.0)/(nfreq-1.0))
soma = 0.0
do j=1,nmodes
soma=soma+gaussian(freq-ramandata(j,1),sme)*ramandata(j,2)
end do
write(*,*) freq,(soma)
end do
end program main
function gaussian(deltaen,sme)
implicit none
double precision :: gaussian
double precision :: deltaen,sme
double precision,parameter :: pi=acos(-1.)
double precision :: norm,deno,aux1
norm = 1.0D0/(sme*DSQRT(2.0D0*pi))
deno = 2.0D0*sme*sme
aux1 = -1.0D0*((deltaen)*(deltaen))/deno
gaussian = norm*dexp(aux1)
end function gaussian