| 1 |
< |
subroutine accumulate_rf(atom1, atom2, rij) |
| 1 |
> |
module reaction_field |
| 2 |
> |
use force_globals |
| 3 |
> |
use definitions |
| 4 |
> |
use atype_module |
| 5 |
> |
use vector_class |
| 6 |
> |
#ifdef IS_MPI |
| 7 |
> |
use mpiSimulation |
| 8 |
> |
#endif |
| 9 |
> |
implicit none |
| 10 |
|
|
| 11 |
< |
include 'sizes.inc' |
| 12 |
< |
include 'simulation.inc' |
| 11 |
> |
real(kind=dp), save :: rrf |
| 12 |
> |
real(kind=dp), save :: rt |
| 13 |
> |
real(kind=dp), save :: dielect |
| 14 |
> |
real(kind=dp), save :: rrfsq |
| 15 |
> |
real(kind=dp), save :: pre |
| 16 |
> |
logical, save :: rf_initialized = .false. |
| 17 |
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|
| 18 |
< |
integer atom1, atom2 |
| 7 |
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double precision taper, rij |
| 8 |
< |
|
| 9 |
< |
if (rij.le.rrf) then |
| 10 |
< |
|
| 11 |
< |
if (rij.lt.rt) then |
| 12 |
< |
taper = 1.0d0 |
| 13 |
< |
else |
| 14 |
< |
taper = (rrf + 2.0d0*rij - 3.0d0*rt)*(rrf-rij)**2/ ((rrf-rt)**3) |
| 15 |
< |
endif |
| 16 |
< |
|
| 17 |
< |
rflx(atom1) = rflx(atom1) + ulx(atom2)*mu(atom2)*taper |
| 18 |
< |
rfly(atom1) = rfly(atom1) + uly(atom2)*mu(atom2)*taper |
| 19 |
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rflz(atom1) = rflz(atom1) + ulz(atom2)*mu(atom2)*taper |
| 20 |
< |
|
| 21 |
< |
rflx(atom2) = rflx(atom2) + ulx(atom1)*mu(atom1)*taper |
| 22 |
< |
rfly(atom2) = rfly(atom2) + uly(atom1)*mu(atom1)*taper |
| 23 |
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rflz(atom2) = rflz(atom2) + ulz(atom1)*mu(atom1)*taper |
| 24 |
< |
|
| 25 |
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endif |
| 26 |
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return |
| 18 |
> |
contains |
| 19 |
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|
| 20 |
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end subroutine accumulate_rf |
| 20 |
> |
subroutine initialize_rf(this_rrf, this_rt, this_dielect) |
| 21 |
> |
real(kind=dp), intent(in) :: this_rrf, this_rt, this_dielect |
| 22 |
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|
| 23 |
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subroutine accumulate_self_rf() |
| 24 |
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|
| 25 |
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include 'sizes.inc' |
| 26 |
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include 'simulation.inc' |
| 27 |
< |
|
| 28 |
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integer i, ia, a1, atype1 |
| 29 |
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logical is_dipole_atype |
| 30 |
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external is_dipole_atype |
| 31 |
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|
| 32 |
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do i = 1, nmol |
| 33 |
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do ia = 1, na(i) |
| 41 |
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a1 = atom_index(i,ia) |
| 42 |
< |
|
| 43 |
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atype1 = atype(a1) |
| 44 |
< |
|
| 45 |
< |
if (is_dipole_atype(atype1)) then |
| 46 |
< |
|
| 47 |
< |
rflx(a1) = rflx(a1) + ulx(a1)*mu(a1) |
| 48 |
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rfly(a1) = rfly(a1) + uly(a1)*mu(a1) |
| 49 |
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rflz(a1) = rflz(a1) + ulz(a1)*mu(a1) |
| 50 |
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|
| 51 |
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endif |
| 52 |
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enddo |
| 53 |
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enddo |
| 54 |
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|
| 55 |
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return |
| 56 |
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end subroutine accumulate_self_rf |
| 57 |
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|
| 58 |
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subroutine reaction_field(pot) |
| 23 |
> |
rrf = this_rrf |
| 24 |
> |
rt = this_rt |
| 25 |
> |
dielect = this_dielect |
| 26 |
> |
|
| 27 |
> |
rrfsq = rrf * rrf |
| 28 |
> |
pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
| 29 |
> |
|
| 30 |
> |
rf_initialized = .true. |
| 31 |
> |
|
| 32 |
> |
return |
| 33 |
> |
end subroutine initialize_rf |
| 34 |
|
|
| 35 |
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include 'sizes.inc' |
| 61 |
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include 'simulation.inc' |
| 62 |
< |
|
| 63 |
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double precision rrfsq, pre |
| 64 |
< |
integer i, ia, a1, atype1 |
| 65 |
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logical is_dipole_atype |
| 66 |
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external is_dipole_atype |
| 35 |
> |
subroutine accumulate_rf(atom1, atom2, rij, u_l) |
| 36 |
|
|
| 37 |
< |
! do single loop to compute torques on dipoles: |
| 38 |
< |
! pre converts from mu in units of debye to kcal/mol |
| 37 |
> |
integer, intent(in) :: atom1, atom2 |
| 38 |
> |
real (kind = dp), intent(in) :: rij |
| 39 |
> |
real (kind = dp), dimension(:,:) :: u_l |
| 40 |
|
|
| 41 |
< |
rrfsq = rrf * rrf |
| 42 |
< |
pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
| 43 |
< |
|
| 44 |
< |
do i = 1, nmol |
| 75 |
< |
do ia = 1, na(i) |
| 76 |
< |
a1 = atom_index(i,ia) |
| 41 |
> |
integer :: me1, me2 |
| 42 |
> |
real (kind = dp) :: taper, mu1, mu2 |
| 43 |
> |
real (kind = dp), dimension(3) :: ul1 |
| 44 |
> |
real (kind = dp), dimension(3) :: ul2 |
| 45 |
|
|
| 46 |
< |
atype1 = atype(a1) |
| 47 |
< |
|
| 48 |
< |
if (is_dipole_atype(atype1)) then |
| 49 |
< |
|
| 50 |
< |
! The torque contribution is dipole cross reaction_field |
| 51 |
< |
|
| 84 |
< |
tlx(a1) = tlx(a1) + pre*mu(a1)*(uly(a1)*rflz(a1) - ulz(a1)*rfly(a1)) |
| 85 |
< |
tly(a1) = tly(a1) + pre*mu(a1)*(ulz(a1)*rflx(a1) - ulx(a1)*rflz(a1)) |
| 86 |
< |
tlz(a1) = tlz(a1) + pre*mu(a1)*(ulx(a1)*rfly(a1) - uly(a1)*rflx(a1)) |
| 87 |
< |
|
| 88 |
< |
! the potential contribution is -1/2 dipole dot reaction_field |
| 46 |
> |
if (.not.rf_initialized) then |
| 47 |
> |
write(default_error,*) 'Reaction field not initialized!' |
| 48 |
> |
return |
| 49 |
> |
endif |
| 50 |
> |
|
| 51 |
> |
if (rij.le.rrf) then |
| 52 |
|
|
| 53 |
< |
pot = pot - 0.5d0 * pre * mu(a1) * & |
| 54 |
< |
(rflx(a1)*ulx(a1) + rfly(a1)*uly(a1) + rflz(a1)*ulz(a1)) |
| 55 |
< |
|
| 56 |
< |
endif |
| 57 |
< |
|
| 58 |
< |
enddo |
| 59 |
< |
enddo |
| 53 |
> |
if (rij.lt.rt) then |
| 54 |
> |
taper = 1.0d0 |
| 55 |
> |
else |
| 56 |
> |
taper = (rrf + 2.0d0*rij - 3.0d0*rt)*(rrf-rij)**2/ ((rrf-rt)**3) |
| 57 |
> |
endif |
| 58 |
> |
|
| 59 |
> |
#ifdef IS_MPI |
| 60 |
> |
me1 = atid_Row(atom1) |
| 61 |
> |
ul1(1) = u_l_Row(1,atom1) |
| 62 |
> |
ul1(2) = u_l_Row(2,atom1) |
| 63 |
> |
ul1(3) = u_l_Row(3,atom1) |
| 64 |
> |
|
| 65 |
> |
me2 = atid_Col(atom2) |
| 66 |
> |
ul2(1) = u_l_Col(1,atom2) |
| 67 |
> |
ul2(2) = u_l_Col(2,atom2) |
| 68 |
> |
ul2(3) = u_l_Col(3,atom2) |
| 69 |
> |
#else |
| 70 |
> |
me1 = atid(atom1) |
| 71 |
> |
ul1(1) = u_l(1,atom1) |
| 72 |
> |
ul1(2) = u_l(2,atom1) |
| 73 |
> |
ul1(3) = u_l(3,atom1) |
| 74 |
> |
|
| 75 |
> |
me2 = atid(atom2) |
| 76 |
> |
ul2(1) = u_l(1,atom2) |
| 77 |
> |
ul2(2) = u_l(2,atom2) |
| 78 |
> |
ul2(3) = u_l(3,atom2) |
| 79 |
> |
#endif |
| 80 |
> |
|
| 81 |
> |
call getElementProperty(atypes, me1, "dipole_moment", mu1) |
| 82 |
> |
call getElementProperty(atypes, me2, "dipole_moment", mu2) |
| 83 |
> |
|
| 84 |
> |
|
| 85 |
> |
#ifdef IS_MPI |
| 86 |
> |
rf_Row(1,atom1) = rf_Row(1,atom1) + ul2(1)*mu2*taper |
| 87 |
> |
rf_Row(2,atom1) = rf_Row(2,atom1) + ul2(2)*mu2*taper |
| 88 |
> |
rf_Row(3,atom1) = rf_Row(3,atom1) + ul2(3)*mu2*taper |
| 89 |
> |
|
| 90 |
> |
rf_Col(1,atom2) = rf_Col(1,atom2) + ul1(1)*mu2*taper |
| 91 |
> |
rf_Col(2,atom2) = rf_Col(2,atom2) + ul1(2)*mu2*taper |
| 92 |
> |
rf_Col(3,atom2) = rf_Col(3,atom2) + ul1(3)*mu2*taper |
| 93 |
> |
#else |
| 94 |
> |
rf(1,atom1) = rf(1,atom1) + ul2(1)*mu2*taper |
| 95 |
> |
rf(2,atom1) = rf(2,atom1) + ul2(2)*mu2*taper |
| 96 |
> |
rf(3,atom1) = rf(3,atom1) + ul2(3)*mu2*taper |
| 97 |
> |
|
| 98 |
> |
rf(1,atom2) = rf(1,atom2) + ul1(1)*mu2*taper |
| 99 |
> |
rf(2,atom2) = rf(2,atom2) + ul1(2)*mu2*taper |
| 100 |
> |
rf(3,atom2) = rf(3,atom2) + ul1(3)*mu2*taper |
| 101 |
> |
#endif |
| 102 |
> |
|
| 103 |
> |
endif |
| 104 |
> |
return |
| 105 |
> |
end subroutine accumulate_rf |
| 106 |
|
|
| 107 |
< |
end subroutine reaction_field |
| 108 |
< |
|
| 109 |
< |
subroutine rf_correct_forces(atom1, atom2, dx, dy, dz, rij) |
| 110 |
< |
include 'sizes.inc' |
| 111 |
< |
include 'simulation.inc' |
| 112 |
< |
|
| 113 |
< |
integer atom1, atom2 |
| 114 |
< |
double precision dtdr, rrfsq, prerf, rij |
| 115 |
< |
double precision dudx, dudy, dudz, u1dotu2, dx, dy, dz |
| 116 |
< |
|
| 117 |
< |
rrfsq = rrf * rrf |
| 118 |
< |
prerf = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
| 107 |
> |
subroutine accumulate_self_rf(atom1, mu1, u_l) |
| 108 |
> |
|
| 109 |
> |
integer, intent(in) :: atom1 |
| 110 |
> |
real(kind=dp), intent(in) :: mu1 |
| 111 |
> |
real(kind=dp), dimension(:,:) :: u_l |
| 112 |
> |
|
| 113 |
> |
!! should work for both MPI and non-MPI version since this is not pairwise. |
| 114 |
> |
rf(1,atom1) = rf(1,atom1) + u_l(1,atom1)*mu1 |
| 115 |
> |
rf(2,atom1) = rf(2,atom1) + u_l(2,atom1)*mu1 |
| 116 |
> |
rf(3,atom1) = rf(3,atom1) + u_l(3,atom1)*mu1 |
| 117 |
> |
|
| 118 |
> |
return |
| 119 |
> |
end subroutine accumulate_self_rf |
| 120 |
|
|
| 121 |
< |
if (rij.le.rrf) then |
| 121 |
> |
subroutine reaction_field_final(a1, mu1, u_l, rfpot, t, do_pot) |
| 122 |
> |
|
| 123 |
> |
integer, intent(in) :: a1 |
| 124 |
> |
real (kind=dp), intent(in) :: mu1 |
| 125 |
> |
real (kind=dp), intent(inout) :: rfpot |
| 126 |
> |
logical, intent(in) :: do_pot |
| 127 |
> |
real (kind = dp), dimension(:,:) :: u_l |
| 128 |
> |
real (kind = dp), dimension(:,:) :: t |
| 129 |
|
|
| 130 |
< |
! cubic taper |
| 131 |
< |
if (rij.lt.rt) then |
| 132 |
< |
dtdr = 0.0d0 |
| 133 |
< |
else |
| 117 |
< |
dtdr = 6.0d0*(rij*rij - rij*rt - rij*rrf +rrf*rt)/((rrf-rt)**3) |
| 118 |
< |
endif |
| 130 |
> |
if (.not.rf_initialized) then |
| 131 |
> |
write(default_error,*) 'Reaction field not initialized!' |
| 132 |
> |
return |
| 133 |
> |
endif |
| 134 |
|
|
| 135 |
< |
u1dotu2 = ulx(atom1)*ulx(atom2) + uly(atom1)*uly(atom2) + & |
| 136 |
< |
ulz(atom1)*ulz(atom2) |
| 122 |
< |
|
| 123 |
< |
dudx = - prerf*mu(atom1)*mu(atom2)*u1dotu2*dtdr*dx/rij |
| 124 |
< |
dudy = - prerf*mu(atom1)*mu(atom2)*u1dotu2*dtdr*dy/rij |
| 125 |
< |
dudz = - prerf*mu(atom1)*mu(atom2)*u1dotu2*dtdr*dz/rij |
| 126 |
< |
|
| 127 |
< |
flx(atom1) = flx(atom1) + dudx |
| 128 |
< |
fly(atom1) = fly(atom1) + dudy |
| 129 |
< |
flz(atom1) = flz(atom1) + dudz |
| 135 |
> |
! compute torques on dipoles: |
| 136 |
> |
! pre converts from mu in units of debye to kcal/mol |
| 137 |
|
|
| 138 |
< |
flx(atom2) = flx(atom2) - dudx |
| 139 |
< |
fly(atom2) = fly(atom2) - dudy |
| 140 |
< |
flz(atom2) = flz(atom2) - dudz |
| 138 |
> |
! The torque contribution is dipole cross reaction_field |
| 139 |
> |
|
| 140 |
> |
t(1,a1) = t(1,a1) + pre*mu1*(u_l(2,a1)*rf(3,a1) - u_l(3,a1)*rf(2,a1)) |
| 141 |
> |
t(2,a1) = t(2,a1) + pre*mu1*(u_l(3,a1)*rf(1,a1) - u_l(1,a1)*rf(3,a1)) |
| 142 |
> |
t(3,a1) = t(3,a1) + pre*mu1*(u_l(1,a1)*rf(2,a1) - u_l(2,a1)*rf(1,a1)) |
| 143 |
> |
|
| 144 |
> |
! the potential contribution is -1/2 dipole dot reaction_field |
| 145 |
> |
|
| 146 |
> |
if (do_pot) then |
| 147 |
> |
rfpot = rfpot - 0.5d0 * pre * mu1 * & |
| 148 |
> |
(rf(1,a1)*u_l(1,a1) + rf(2,a1)*u_l(2,a1) + rf(3,a1)*u_l(3,a1)) |
| 149 |
> |
endif |
| 150 |
> |
|
| 151 |
> |
return |
| 152 |
> |
end subroutine reaction_field_final |
| 153 |
> |
|
| 154 |
> |
subroutine rf_correct_forces(atom1, atom2, d, rij, u_l, f, do_stress) |
| 155 |
> |
|
| 156 |
> |
integer, intent(in) :: atom1, atom2 |
| 157 |
> |
real(kind=dp), dimension(3), intent(in) :: d |
| 158 |
> |
real(kind=dp), intent(in) :: rij |
| 159 |
> |
real( kind = dp ), dimension(:,:) :: u_l |
| 160 |
> |
real( kind = dp ), dimension(:,:) :: f |
| 161 |
> |
logical, intent(in) :: do_stress |
| 162 |
> |
|
| 163 |
> |
real (kind = dp), dimension(3) :: ul1 |
| 164 |
> |
real (kind = dp), dimension(3) :: ul2 |
| 165 |
> |
real (kind = dp) :: dtdr |
| 166 |
> |
real (kind = dp) :: dudx, dudy, dudz, u1dotu2 |
| 167 |
> |
integer :: me1, me2 |
| 168 |
> |
real (kind = dp) :: mu1, mu2 |
| 169 |
> |
|
| 170 |
> |
if (.not.rf_initialized) then |
| 171 |
> |
write(default_error,*) 'Reaction field not initialized!' |
| 172 |
> |
return |
| 173 |
> |
endif |
| 174 |
|
|
| 175 |
< |
! add contribution to the virial as well |
| 176 |
< |
virial = virial + ( dx*dudx + dy*dudy + dz*dudz ) |
| 177 |
< |
|
| 178 |
< |
endif |
| 179 |
< |
|
| 180 |
< |
return |
| 181 |
< |
end subroutine rf_correct_forces |
| 175 |
> |
if (rij.le.rrf) then |
| 176 |
> |
|
| 177 |
> |
if (rij.lt.rt) then |
| 178 |
> |
dtdr = 0.0d0 |
| 179 |
> |
else |
| 180 |
> |
dtdr = 6.0d0*(rij*rij - rij*rt - rij*rrf +rrf*rt)/((rrf-rt)**3) |
| 181 |
> |
endif |
| 182 |
> |
|
| 183 |
> |
#ifdef IS_MPI |
| 184 |
> |
me1 = atid_Row(atom1) |
| 185 |
> |
ul1(1) = u_l_Row(1,atom1) |
| 186 |
> |
ul1(2) = u_l_Row(2,atom1) |
| 187 |
> |
ul1(3) = u_l_Row(3,atom1) |
| 188 |
> |
|
| 189 |
> |
me2 = atid_Col(atom2) |
| 190 |
> |
ul2(1) = u_l_Col(1,atom2) |
| 191 |
> |
ul2(2) = u_l_Col(2,atom2) |
| 192 |
> |
ul2(3) = u_l_Col(3,atom2) |
| 193 |
> |
#else |
| 194 |
> |
me1 = atid(atom1) |
| 195 |
> |
ul1(1) = u_l(1,atom1) |
| 196 |
> |
ul1(2) = u_l(2,atom1) |
| 197 |
> |
ul1(3) = u_l(3,atom1) |
| 198 |
> |
|
| 199 |
> |
me2 = atid(atom2) |
| 200 |
> |
ul2(1) = u_l(1,atom2) |
| 201 |
> |
ul2(2) = u_l(2,atom2) |
| 202 |
> |
ul2(3) = u_l(3,atom2) |
| 203 |
> |
#endif |
| 204 |
> |
|
| 205 |
> |
call getElementProperty(atypes, me1, "dipole_moment", mu1) |
| 206 |
> |
call getElementProperty(atypes, me2, "dipole_moment", mu2) |
| 207 |
> |
|
| 208 |
> |
u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
| 209 |
> |
|
| 210 |
> |
dudx = - pre*mu1*mu2*u1dotu2*dtdr*d(1)/rij |
| 211 |
> |
dudy = - pre*mu1*mu2*u1dotu2*dtdr*d(2)/rij |
| 212 |
> |
dudz = - pre*mu1*mu2*u1dotu2*dtdr*d(3)/rij |
| 213 |
> |
|
| 214 |
> |
#ifdef IS_MPI |
| 215 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
| 216 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
| 217 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
| 218 |
> |
|
| 219 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
| 220 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
| 221 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
| 222 |
> |
#else |
| 223 |
> |
f(1,atom1) = f(1,atom1) + dudx |
| 224 |
> |
f(2,atom1) = f(2,atom1) + dudy |
| 225 |
> |
f(3,atom1) = f(3,atom1) + dudz |
| 226 |
> |
|
| 227 |
> |
f(1,atom2) = f(1,atom2) - dudx |
| 228 |
> |
f(2,atom2) = f(2,atom2) - dudy |
| 229 |
> |
f(3,atom2) = f(3,atom2) - dudz |
| 230 |
> |
#endif |
| 231 |
> |
|
| 232 |
> |
if (do_stress) then |
| 233 |
> |
tau_Temp(1) = tau_Temp(1) + dudx * d(1) |
| 234 |
> |
tau_Temp(2) = tau_Temp(2) + dudx * d(2) |
| 235 |
> |
tau_Temp(3) = tau_Temp(3) + dudx * d(3) |
| 236 |
> |
tau_Temp(4) = tau_Temp(4) + dudy * d(1) |
| 237 |
> |
tau_Temp(5) = tau_Temp(5) + dudy * d(2) |
| 238 |
> |
tau_Temp(6) = tau_Temp(6) + dudy * d(3) |
| 239 |
> |
tau_Temp(7) = tau_Temp(7) + dudz * d(1) |
| 240 |
> |
tau_Temp(8) = tau_Temp(8) + dudz * d(2) |
| 241 |
> |
tau_Temp(9) = tau_Temp(9) + dudz * d(3) |
| 242 |
> |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 243 |
> |
endif |
| 244 |
> |
endif |
| 245 |
> |
|
| 246 |
> |
return |
| 247 |
> |
end subroutine rf_correct_forces |
| 248 |
> |
end module reaction_field |
