40 |
|
!! |
41 |
|
|
42 |
|
module notifyCutoffs |
43 |
< |
|
43 |
> |
|
44 |
|
use definitions |
45 |
< |
use doForces, only: setRlistDF |
45 |
> |
use doForces, only: createRCuts |
46 |
|
use reaction_field, only: setCutoffsRF |
47 |
|
use lj, only: setCutoffLJ |
48 |
|
use eam, only: setCutoffEAM |
58 |
|
#include "UseTheForce/fSwitchingFunction.h" |
59 |
|
|
60 |
|
public::cutoffNotify |
61 |
< |
|
61 |
> |
|
62 |
|
contains |
63 |
< |
|
63 |
> |
|
64 |
|
subroutine cutoffNotify( this_rcut, this_rsw, this_rlist ) |
65 |
< |
|
65 |
> |
|
66 |
|
real(kind=dp), intent(in) :: this_rcut, this_rsw, this_rlist |
67 |
< |
|
67 |
> |
|
68 |
|
real(kind=dp) :: rsw, rcut, rlist |
69 |
|
integer :: localError |
70 |
|
logical :: do_shift |
71 |
< |
|
71 |
> |
|
72 |
|
rcut = this_rcut |
73 |
|
rsw = this_rsw |
74 |
|
rlist = this_rlist |
75 |
< |
|
75 |
> |
|
76 |
|
if (rcut .lt. rsw) then |
77 |
< |
|
77 |
> |
|
78 |
|
write(errMsg, *) 'cutoffRadius is ', rcut, newline // tab, & |
79 |
< |
'but switchingRadius is set larger at ', rsw , newline // tab, & |
80 |
< |
'That is probably not what you wanted to do!' |
81 |
< |
|
79 |
> |
'but switchingRadius is set larger at ', rsw , newline // tab, & |
80 |
> |
'That is probably not what you wanted to do!' |
81 |
> |
|
82 |
|
call handleWarning("cutoffNotify", errMsg) |
83 |
|
|
84 |
< |
endif |
85 |
< |
|
86 |
< |
if (rlist .lt. rcut) then |
87 |
< |
|
88 |
< |
write(errMsg, *) 'neighborListRadius is ', rlist, newline & |
89 |
< |
// tab, 'but cutoffRadius is set larger at ', rcut , newline & |
90 |
< |
// tab, 'That is probably a programming error!' |
91 |
< |
|
92 |
< |
call handleWarning("cutoffNotify", errMsg) |
93 |
< |
|
94 |
< |
endif |
95 |
< |
|
96 |
< |
do_shift = .false. |
97 |
< |
if (abs(rcut-rsw) .lt. 0.0001) then |
84 |
> |
endif |
85 |
|
|
86 |
< |
write(errMsg, *) & |
100 |
< |
'cutoffRadius and switchingRadius are set to the same', newline & |
101 |
< |
// tab, 'value. OOPSE will use shifted Lennard-Jones', newline & |
102 |
< |
// tab, 'potentials instead of switching functions.' |
103 |
< |
|
104 |
< |
call handleInfo("cutoffNotify", errMsg) |
86 |
> |
if (rlist .lt. rcut) then |
87 |
|
|
88 |
< |
do_shift = .true. |
88 |
> |
write(errMsg, *) 'neighborListRadius is ', rlist, newline & |
89 |
> |
// tab, 'but cutoffRadius is set larger at ', rcut , newline & |
90 |
> |
// tab, 'That is probably a programming error!' |
91 |
|
|
92 |
< |
endif |
109 |
< |
|
110 |
< |
call setRlistDF( rlist ) |
111 |
< |
call setCutoffsRF( rcut, rsw ) |
112 |
< |
call setCutoffLJ( rcut, do_shift, localError ) |
113 |
< |
call setCutoffEAM( rcut, localError) |
114 |
< |
call set_switch(GROUP_SWITCH, rsw, rcut) |
92 |
> |
call handleWarning("cutoffNotify", errMsg) |
93 |
|
|
94 |
< |
end subroutine cutoffNotify |
94 |
> |
endif |
95 |
|
|
96 |
< |
end module notifyCutoffs |
97 |
< |
|
98 |
< |
subroutine notifyFortranCutoffs(this_rcut, this_rsw, this_rlist ) |
99 |
< |
use notifyCutoffs |
100 |
< |
use definitions, ONLY : dp |
101 |
< |
|
102 |
< |
real(kind=dp), intent(in) :: this_rcut, this_rsw, this_rlist |
103 |
< |
|
104 |
< |
call cutoffNotify(this_rcut, this_rsw, this_rlist ) |
105 |
< |
|
106 |
< |
end subroutine |
96 |
> |
do_shift = .false. |
97 |
> |
if (abs(rcut-rsw) .lt. 0.0001) then |
98 |
> |
|
99 |
> |
write(errMsg, *) & |
100 |
> |
'cutoffRadius and switchingRadius are set to the same', newline & |
101 |
> |
// tab, 'value. OOPSE will use shifted Lennard-Jones', newline & |
102 |
> |
// tab, 'potentials instead of switching functions.' |
103 |
> |
|
104 |
> |
call handleInfo("cutoffNotify", errMsg) |
105 |
> |
|
106 |
> |
do_shift = .true. |
107 |
> |
|
108 |
> |
endif |
109 |
> |
|
110 |
> |
call createRCuts( rlist ) |
111 |
> |
call setCutoffsRF( rcut, rsw ) |
112 |
> |
call setCutoffLJ( rcut, do_shift, localError ) |
113 |
> |
call setCutoffEAM( rcut, localError) |
114 |
> |
call set_switch(GROUP_SWITCH, rsw, rcut) |
115 |
> |
|
116 |
> |
end subroutine cutoffNotify |
117 |
> |
|
118 |
> |
end module notifyCutoffs |