7 |
|
double,int,char. |
8 |
|
*/ |
9 |
|
typedef struct{ |
10 |
– |
double rlist; |
11 |
– |
double rcut; |
12 |
– |
double rrf; |
13 |
– |
double rt; |
10 |
|
double dielect; |
11 |
|
int SIM_uses_PBC; |
12 |
|
int SIM_uses_LJ; |
24 |
|
type, public :: simtype |
25 |
|
PRIVATE |
26 |
|
SEQUENCE |
31 |
– |
!! List Cutoff |
32 |
– |
real ( kind = dp ) :: rlist = 0.0_dp |
33 |
– |
!! Radial cutoff |
34 |
– |
real ( kind = dp ) :: rcut = 0.0_dp |
35 |
– |
!! Reaction Field sphere radius |
36 |
– |
real ( kind = dp ) :: rrf = 0.0_dp |
37 |
– |
!! Taper radius for dipole and reaction field switching function |
38 |
– |
real ( kind = dp ) :: rt = 0.0_dp |
27 |
|
!! Dielectric Constant for reaction field |
28 |
|
real ( kind = dp ) :: dielect = 0.0_dp |
29 |
|
!! Periodic Boundry Conditions |