Statistiques
| Révision :

root / src / CalcCnct.f90 @ 8

Historique | Voir | Annoter | Télécharger (3,66 ko)

1
!================================================================
2
! Calculation of the connectivity.
3
!
4
! Input:
5
! Na: (INTEGER) Number of atoms in the system
6
! Atome: (INTEGER) Number of mass of the atoms.
7
!                  Needed to find their covalent raii.
8
!  x(Nat), y(nat), z(nat) : (REAL) Cartesian coordinates of the system.
9
!  LIAISONS: (INTEGER Na,0:NMaxL) Array containing the connectivity.
10
!            That is Liaisons(i,:) contains the atoms linked to i.
11
!            Liaisons(i,0) contains the number of atoms linked to i.
12
! r_cov(0:Max_Z) (REAL) Covalent radii
13
! Fact (REAL) Factor used to determined if two atoms are linked :
14
!            i and j are linked if (dist(i,j)*fact <= rcov(i)+rcov(j)
15
!
16
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
17
! Taken from Path_Module
18
! NMaxL (INTEGER): Maximum number of bonds for one atome
19
! Max_Z (INTEGER): Last atom for which I have the atomic of mass and covalent radii.
20
! Nom(Nat) (STRING): Name of the atoms.
21
! Prog (SCHARS): Name of the program used to calculate energies and gradients
22
!
23
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
24
! v1.0 (c) PFL
25
! v1.1 (c) PFL 11.2007
26
! A test has been added for periodic system, ie the linked test
27
! is done between i in the central cell, and j in all surrounding cells.
28
!
29
!================================================================
30

    
31
SUBROUTINE CalcCnct(na,atome,x,y,z,LIAISONS,r_cov,fact)
32

    
33
  use Path_module, only : NMaxL, max_Z,Nom,Prog, KINT, KREAL
34
  
35
  IMPLICIT NONE
36

    
37
  integer(KINT) :: na, atome(Na)
38
  real(KREAL) ::  x(Na),y(Na),z(Na),fact
39
  real(KREAL) :: vx,vy,vz,dist
40
  REAL(KREAL) :: r_cov(0:Max_Z)
41
  INTEGER(KINT) :: LIAISONS(Na,0:NMaxL),Nbli,Nblj
42

    
43
  ! For periodic systems
44
  INTEGER(KINT) :: Ka,Kb,Kc
45
  LOGICAL   :: Bound
46

    
47
  ! Internals
48
  logical(KREAL) ::debug
49
  REAL(KREAL) :: DistTh
50
  INTEGER(KINT) :: I,j,iat
51

    
52
  INTERFACE
53
     function valid(string) result (isValid)
54
       CHARACTER(*), intent(in) :: string
55
       logical                  :: isValid
56
     END function VALID
57
  END INTERFACE
58

    
59
  debug=valid('calccnct')
60
  if (debug)  Call Header (" Entering CalcCnct ")
61

    
62
  DO i=1,na
63
     Liaisons(i,0)=0
64
  END DO
65

    
66
  if (debug) THEN
67
     WRITE(*,*) 'CalcCnct'
68
     DO iat=1,na
69
        i=atome(iat)
70
        WRITE(*,*) Nom(I),I,r_cov(i),r_cov(i)*fact
71
     END DO
72
  END IF
73

    
74
  IF (PROG/="VASP") THEN
75
     DO i=1,na
76
        NbLi=LIAISONS(i,0)
77
        DO j=i+1,na
78
           CALL vecteur(j,i,x,y,z,vx,vy,vz,dist)
79
           dist=dist/fact
80
           distth=(r_cov(atome(i))+r_cov(atome(j)))/100.
81
!           if (debug) WRITE(*,*) atome(i),atome(j),dist,distth
82
           if (dist.le.distth) THEN
83
              NbLi=NbLi+1
84
              LIAISONS(i,NbLi)=j;
85
              NBlj=LIAISONS(j,0)+1
86
              LIAISONS(j,Nblj)=i;
87
              LIAISONS(j,0)=Nblj
88
           END IF
89
        END DO
90
        LIAISONS(i,0)=Nbli
91
     END DO
92
  ELSE
93
     DO i=1,na
94
        NbLi=LIAISONS(i,0)
95
        DO j=i+1,na
96
           Bound=.FALSE.
97
           DO ka=-1,1
98
              DO Kb=-1,1
99
                 DO Kc=-1,1
100
                    CALL VectorPer(j,i,ka,kb,kc,x,y,z,vx,vy,vz,dist)
101
                    dist=dist/fact
102
                    distth=(r_cov(atome(i))+r_cov(atome(j)))/100.
103
!                    if (debug) WRITE(*,*) atome(i),atome(j),dist,distth
104
                    if (dist.le.distth) Bound=.TRUE.
105
                 END DO
106
              END DO
107
           END DO
108
           IF (Bound) THEN
109
              if (debug) WRITE(*,*) "Adding a bond between:",i,j
110
              NbLi=NbLi+1
111
              LIAISONS(i,NbLi)=j;
112
              NBlj=LIAISONS(j,0)+1
113
              LIAISONS(j,Nblj)=i;
114
              LIAISONS(j,0)=Nblj
115
           END IF
116
        END DO
117
        LIAISONS(i,0)=Nbli
118
     END DO
119
  END IF
120
  if (debug) Call Header (" CalcCnct over ")
121
END SUBROUTINE CalcCnct