| 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 |