root / src / Tensor.f90 @ 4
Historique | Voir | Annoter | Télécharger (2,88 ko)
1 |
subroutine tensor(natom,rx,ry,rz,Tinert,CoordG,rmass) |
---|---|
2 |
! c |
3 |
! c elements of inertial tensor for a set of atomic systems. |
4 |
! c |
5 |
! c rx,ry,rz : arrays natom with cartesian coordinates of natom particles; input |
6 |
! c txx,tyy,tzz,txy,txz,tyz: elements of inertial tensors ; output |
7 |
! c a,b,c : returning center of mass coordinates. |
8 |
! c rmass : vector of length natom with particle masses; input |
9 |
! c natom : number of particles per system; input |
10 |
! c IOOUT : unit number for messages, silent for IOOUT.le.0; input |
11 |
! c subroutines called: cmshft m. lewerenz jul/92 |
12 |
! c |
13 |
|
14 |
use Io_module |
15 |
|
16 |
IMPLICIT NONE |
17 |
|
18 |
REAL(KREAL), parameter :: zero=0.d0,one=1.d0 |
19 |
|
20 |
INTEGER(KINT), INTENT(IN) :: Natom |
21 |
real(KREAL) :: rx(Natom),ry(Natom),rz(Natom),rmass(Natom) |
22 |
real(KREAL) :: a,b,c,Tinert(3,3),CoordG(3) |
23 |
|
24 |
INTEGER(KINT) :: jover, I, J |
25 |
REAL(KREAL) :: Txx, Tyy, Tzz, Txy, Txz, Tyz, Txxi |
26 |
REAL(KREAL) :: Ryb, Rzc, Rxa, Rmj2, ryb2, rzc2, rxa2, Rmj |
27 |
|
28 |
|
29 |
if(natom.le.0) then |
30 |
if(IOOUT.gt.0) write(IOOUT,'(/2a/)') & |
31 |
' *** error, illegal array dimension(s) in tensor,', & |
32 |
' return without action ***' |
33 |
else if(natom.eq.1) then |
34 |
a=rx(1) |
35 |
b=ry(1) |
36 |
c=rz(1) |
37 |
txx=zero |
38 |
tyy=zero |
39 |
tzz=zero |
40 |
txy=zero |
41 |
txz=zero |
42 |
tyz=zero |
43 |
else |
44 |
!c |
45 |
!c first center of mass coordinates, then tensor elements |
46 |
!c |
47 |
call cmshft(natom,rx,ry,rz,rmass,a,b,c,0) |
48 |
CoordG(1)=a |
49 |
CoordG(2)=b |
50 |
CoordG(3)=c |
51 |
1000 FORMAT(3F15.3) |
52 |
!c WRITE(IOOUT,1000) (CoordG(i),i=1,3) |
53 |
jover=mod(natom,2) |
54 |
if(jover.eq.0) then |
55 |
txx=zero |
56 |
tyy=zero |
57 |
tzz=zero |
58 |
txy=zero |
59 |
txz=zero |
60 |
tyz=zero |
61 |
else |
62 |
rmj=rmass(1) |
63 |
ryb=b-ry(1) |
64 |
rzc=c-rz(1) |
65 |
tyz=-rmj*ryb*rzc |
66 |
rxa=a-rx(1) |
67 |
txz=(-rmj*rxa)*rzc |
68 |
txy=(-rmj*rxa)*ryb |
69 |
txx=rmj*((ryb*ryb)+(rzc*rzc)) |
70 |
tyy=rmj*((rxa*rxa)+(rzc*rzc)) |
71 |
tzz=rmj*((rxa*rxa)+(ryb*ryb)) |
72 |
end if |
73 |
!c |
74 |
!c force vectorization of inner loop if necessary (ibm-3090) |
75 |
!c |
76 |
do j=jover+1,natom,2 |
77 |
rmj=rmass(j) |
78 |
rmj2=rmass(j+1) |
79 |
ryb=b-ry(j) |
80 |
rzc=c-rz(j) |
81 |
txxi=txx+rmj*((ryb*ryb)+(rzc*rzc)) |
82 |
ryb2=b-ry(j+1) |
83 |
rzc2=c-rz(j+1) |
84 |
txx=txxi+rmj2*((ryb2*ryb2)+(rzc2*rzc2)) |
85 |
tyz=tyz-rmj*ryb*rzc-rmj2*ryb2*rzc2 |
86 |
rxa=a-rx(j) |
87 |
rxa2=a-rx(j+1) |
88 |
txy=txy-(rmj*rxa)*ryb-(rmj2*rxa2)*ryb2 |
89 |
txz=txz-(rmj*rxa)*rzc-(rmj2*rxa2)*rzc2 |
90 |
tyy=tyy+rmj*((rxa*rxa)+(rzc*rzc)) & |
91 |
+rmj2*((rxa2*rxa2)+(rzc2*rzc2)) |
92 |
tzz=tzz+rmj*((rxa*rxa)+(ryb*ryb)) & |
93 |
+rmj2*((rxa2*rxa2)+(ryb2*ryb2)) |
94 |
END DO |
95 |
end if |
96 |
Tinert(1,1)=txx |
97 |
Tinert(1,2)=txy |
98 |
Tinert(1,3)=txz |
99 |
Tinert(2,1)=txy |
100 |
Tinert(2,2)=tyy |
101 |
Tinert(2,3)=tyz |
102 |
Tinert(3,1)=txz |
103 |
Tinert(3,2)=tyz |
104 |
Tinert(3,3)=tzz |
105 |
return |
106 |
end subroutine tensor |