1      SUBROUTINE md_init(iseed,ntype,ncons,ntcons,consatm,nbond,ntbond,
2     $    bondatm,nshel,ntshel,shelatm,lveloc,ewald1)
3
4      implicit none
5
6      include 'p_array.inc'
7      include 'p_const.inc'
8      include 'p_input.inc'
9      include 'cm_atom.inc'
10      include 'cm_latt.inc'
11      include 'cm_temp.inc'
12
13      integer iseed,ntype
14      integer ncons,ntcons,consatm
15      integer nbond,ntbond,bondatm
16      integer nshel,ntshel,shelatm
17
18      real*8 x,det,ewald1
19
20      logical lveloc
21
22      dimension consatm(mxcons,2),bondatm(mxbond,2),shelatm(mxshel,2)
23
24!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
25
26      call tool_randm(iseed,x)
27      call tool_invrt(latt,rlatt,det)
28      call tool_volme(latt,vol)
29      call tool_rebox(natms,mxatms,latt,rlatt,ccc)
30
31!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
32
33      call ewald_setp()
34c Self-interaction energy
35      call ewald_self(ewald1)
36      write(*,*) "ewald self",ewald1
37
38!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
39
40! Create exclude list
41      call list_excld(ntype)
42
43!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
44
45! Create constraints list
46      call list_const(ncons,ntcons,consatm)
47
48!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
49
50! Create bonds list
51      call list_bonds(nbond,ntbond,bondatm)
52
53!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
54
55! Create shells list
56      call list_shell(nshel,ntshel,shelatm)
57
58!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
59
60! Temperature parameters
61      degfree=dble(3*(natms-ntshel)-3-ntcons)
62      targetke=degfree*temp*boltzmann*0.5
63
64!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
65
66! Initial random velocities
67      if(.not.lveloc)call init_velo(iseed)
68
69!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
70
71      return
72
73      END
74c $Id$
75