| 65 |
|
! vacancy parameter |
| 66 |
|
logical,public :: print_vac |
| 67 |
|
|
| 68 |
+ |
! parameters for Nose-Hoover |
| 69 |
+ |
! real ( kind = DP ),public :: Q_mass |
| 70 |
+ |
|
| 71 |
|
contains |
| 72 |
|
|
| 73 |
|
|
| 150 |
|
select case (ensemble) |
| 151 |
|
case ('NVE') |
| 152 |
|
case ('NVT') |
| 153 |
+ |
checktemp = .false. |
| 154 |
|
case ('langevin') |
| 155 |
|
case default |
| 156 |
|
write(error_unit,*) "Error in paramfile line 2: " |
| 389 |
|
! . vacancy param |
| 390 |
|
read(unit=param_unit,fmt=*,iostat=read_error) print_vac |
| 391 |
|
if (read_error /= 0) then |
| 392 |
< |
write(error_unit,*) "Error reading paramfile print_vac line 29: " |
| 392 |
> |
write(error_unit,*) "Error reading paramfile print_vac line 30: " |
| 393 |
|
if (present(this_error)) this_error = -1 |
| 394 |
|
return |
| 395 |
|
end if |
| 396 |
+ |
|
| 397 |
+ |
! . Nose hoover param |
| 398 |
+ |
! read(unit=param_unit,fmt=*,iostat=read_error) Q_mass |
| 399 |
+ |
! if (read_error /= 0) then |
| 400 |
+ |
! write(error_unit,*) "Error reading paramfile Q_mass line 31: " |
| 401 |
+ |
! if (present(this_error)) this_error = -1 |
| 402 |
+ |
! return |
| 403 |
+ |
! end if |
| 404 |
|
|
| 405 |
|
close(param_unit) |
| 406 |
|
|
