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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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< |
!! @version $Id: do_Forces.F90,v 1.10 2003-03-11 17:46:18 gezelter Exp $, $Date: 2003-03-11 17:46:18 $, $Name: not supported by cvs2svn $, $Revision: 1.10 $ |
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!! @version $Id: do_Forces.F90,v 1.11 2003-03-11 23:13:06 gezelter Exp $, $Date: 2003-03-11 23:13:06 $, $Name: not supported by cvs2svn $, $Revision: 1.11 $ |
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contains |
| 33 |
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!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
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!-------------------------------------------------------------> |
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> |
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
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> |
!-------------------------------------------------------------> |
| 36 |
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subroutine do_force_loop(q,A,mu,u_l,f,t,tau,potE,do_pot,FFerror) |
| 37 |
< |
!! Position array provided by C, dimensioned by getNlocal |
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> |
!! Position array provided by C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3,getNlocal()) :: q |
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!! Rotation Matrix for each long range particle in simulation. |
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> |
!! Rotation Matrix for each long range particle in simulation. |
| 40 |
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real( kind = dp), dimension(9,getNlocal()) :: A |
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|
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!! Magnitude dipole moment |
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|
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!! Magnitude dipole moment |
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real( kind = dp ), dimension(3,getNlocal()) :: mu |
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!! Unit vectors for dipoles (lab frame) |
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> |
!! Unit vectors for dipoles (lab frame) |
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real( kind = dp ), dimension(3,getNlocal()) :: u_l |
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!! Force array provided by C, dimensioned by getNlocal |
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> |
!! Force array provided by C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3,getNlocal()) :: f |
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!! Torsion array provided by C, dimensioned by getNlocal |
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!! Torsion array provided by C, dimensioned by getNlocal |
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real( kind = dp ), dimension(3,getNlocal()) :: t |
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|
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!! Stress Tensor |
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|
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!! Stress Tensor |
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real( kind = dp), dimension(9) :: tau |
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|
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> |
|
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real ( kind = dp ) :: potE |
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logical ( kind = 2) :: do_pot |
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integer :: FFerror |
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|
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+ |
#ifdef IS_MPI |
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real( kind = DP ) :: pot_local |
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#endif |
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|
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type(atype), pointer :: Atype_i |
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type(atype), pointer :: Atype_j |
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real( kind = DP ) :: pe |
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logical :: update_nlist |
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integer :: i, j, jbeg, jend, jnab, idim, jdim, idim2, jdim2, dim, dim2 |
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+ |
integer :: nlist |
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integer :: j_start |
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|
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real( kind = DP ) :: r_ij, pot, ftmp, dudr, d2, drdx1, kt1, kt2, kt3, ktmp |
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|
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real( kind = DP ) :: rx_ij, ry_ij, rz_ij, rijsq |
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real( kind = DP ) :: rlistsq, rcutsq, rlist, rcut |
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> |
! a rig that need to be fixed. |
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#ifdef IS_MPI |
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< |
real( kind = DP ) :: pot_local |
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!! Local arrays needed for MPI |
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#endif |
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real( kind = DP ) :: pe |
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logical :: update_nlist |
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integer :: i, j, jbeg, jend, jnab, idim, jdim, idim2, jdim2, dim, dim2 |
| 81 |
< |
integer :: nlist |
| 82 |
< |
integer :: j_start |
| 83 |
< |
|
| 84 |
< |
real( kind = DP ) :: r_ij, pot, ftmp, dudr, d2, drdx1, kt1, kt2, kt3, ktmp |
| 85 |
< |
|
| 86 |
< |
real( kind = DP ) :: rx_ij, ry_ij, rz_ij, rijsq |
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< |
real( kind = DP ) :: rlistsq, rcutsq,rlist,rcut |
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< |
|
| 89 |
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| 91 |
< |
! a rig that need to be fixed. |
| 92 |
< |
#ifdef IS_MPI |
| 93 |
< |
real( kind = dp ) :: pe_local |
| 94 |
< |
integer :: nlocal |
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> |
real( kind = dp ) :: pe_local |
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> |
integer :: nlocal |
| 79 |
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#endif |
| 80 |
< |
integer :: nrow |
| 81 |
< |
integer :: ncol |
| 82 |
< |
integer :: natoms |
| 83 |
< |
integer :: neighborListSize |
| 84 |
< |
integer :: listerror |
| 85 |
< |
!! should we calculate the stress tensor |
| 86 |
< |
logical :: do_stress = .false. |
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> |
integer :: nrow |
| 81 |
> |
integer :: ncol |
| 82 |
> |
integer :: natoms |
| 83 |
> |
integer :: neighborListSize |
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> |
integer :: listerror |
| 85 |
> |
!! should we calculate the stress tensor |
| 86 |
> |
logical :: do_stress = .false. |
| 87 |
> |
FFerror = 0 |
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|
| 89 |
< |
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| 90 |
< |
FFerror = 0 |
| 91 |
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|
| 92 |
< |
! Make sure we are properly initialized. |
| 93 |
< |
if (.not. isFFInit) then |
| 94 |
< |
write(default_error,*) "ERROR: lj_FF has not been properly initialized" |
| 110 |
< |
FFerror = -1 |
| 111 |
< |
return |
| 112 |
< |
endif |
| 89 |
> |
! Make sure we are properly initialized. |
| 90 |
> |
if (.not. isFFInit) then |
| 91 |
> |
write(default_error,*) "ERROR: lj_FF has not been properly initialized" |
| 92 |
> |
FFerror = -1 |
| 93 |
> |
return |
| 94 |
> |
endif |
| 95 |
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#ifdef IS_MPI |
| 96 |
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if (.not. isMPISimSet()) then |
| 97 |
< |
write(default_error,*) "ERROR: mpiSimulation has not been properly initialized" |
| 98 |
< |
FFerror = -1 |
| 99 |
< |
return |
| 100 |
< |
endif |
| 97 |
> |
write(default_error,*) "ERROR: mpiSimulation has not been properly initialized" |
| 98 |
> |
FFerror = -1 |
| 99 |
> |
return |
| 100 |
> |
endif |
| 101 |
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#endif |
| 102 |
+ |
|
| 103 |
+ |
!! initialize local variables |
| 104 |
+ |
natoms = getNlocal() |
| 105 |
+ |
call getRcut(rcut,rcut2=rcutsq) |
| 106 |
+ |
call getRlist(rlist,rlistsq) |
| 107 |
+ |
|
| 108 |
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!! See if we need to update neighbor lists |
| 109 |
+ |
call check(q, update_nlist) |
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+ |
|
| 111 |
+ |
!--------------WARNING........................... |
| 112 |
+ |
! Zero variables, NOTE:::: Forces are zeroed in C |
| 113 |
+ |
! Zeroing them here could delete previously computed |
| 114 |
+ |
! Forces. |
| 115 |
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!------------------------------------------------ |
| 116 |
+ |
call zero_module_variables() |
| 117 |
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|
| 118 |
< |
!! initialize local variables |
| 122 |
< |
natoms = getNlocal() |
| 123 |
< |
call getRcut(rcut,rcut2=rcutsq) |
| 124 |
< |
call getRlist(rlist,rlistsq) |
| 125 |
< |
|
| 126 |
< |
!! Find ensemble |
| 127 |
< |
if (isEnsemble("NPT")) do_stress = .true. |
| 128 |
< |
!! set to wrap |
| 129 |
< |
if (isPBC()) wrap = .true. |
| 130 |
< |
|
| 131 |
< |
|
| 132 |
< |
|
| 133 |
< |
|
| 134 |
< |
!! See if we need to update neighbor lists |
| 135 |
< |
call check(q,update_nlist) |
| 136 |
< |
|
| 137 |
< |
!--------------WARNING........................... |
| 138 |
< |
! Zero variables, NOTE:::: Forces are zeroed in C |
| 139 |
< |
! Zeroing them here could delete previously computed |
| 140 |
< |
! Forces. |
| 141 |
< |
!------------------------------------------------ |
| 142 |
< |
call zero_module_variables() |
| 143 |
< |
|
| 144 |
< |
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| 145 |
< |
! communicate MPI positions |
| 118 |
> |
! communicate MPI positions |
| 119 |
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#ifdef IS_MPI |
| 120 |
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call gather(q,q_Row,plan_row3d) |
| 121 |
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call gather(q,q_Col,plan_col3d) |
| 122 |
< |
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| 122 |
> |
|
| 123 |
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call gather(u_l,u_l_Row,plan_row3d) |
| 124 |
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call gather(u_l,u_l_Col,plan_col3d) |
| 125 |
< |
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| 125 |
> |
|
| 126 |
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call gather(A,A_Row,plan_row_rotation) |
| 127 |
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call gather(A,A_Col,plan_col_rotation) |
| 128 |
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#endif |
| 145 |
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|
| 146 |
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do i = 1, nrow |
| 147 |
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point(i) = nlist + 1 |
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Atype_i => identPtrListRow(i)%this |
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|
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inner: do j = 1, ncol |
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Atype_j => identPtrListColumn(j)%this |
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|
| 151 |
< |
call get_interatomic_vector(i,j,q_Row(:,i),q_Col(:,j),& |
| 152 |
< |
rxij,ryij,rzij,rijsq,r) |
| 153 |
< |
|
| 154 |
< |
! skip the loop if the atoms are identical |
| 184 |
< |
if (mpi_cycle_jLoop(i,j)) cycle inner: |
| 185 |
< |
|
| 151 |
> |
if (check_exclude(i,j)) cycle inner: |
| 152 |
> |
|
| 153 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 154 |
> |
|
| 155 |
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if (rijsq < rlistsq) then |
| 156 |
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|
| 157 |
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nlist = nlist + 1 |
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endif |
| 167 |
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|
| 168 |
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list(nlist) = j |
| 169 |
< |
|
| 201 |
< |
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| 169 |
> |
|
| 170 |
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if (rijsq < rcutsq) then |
| 171 |
< |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 171 |
> |
call do_pair(i, j, rijsq, d) |
| 172 |
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endif |
| 173 |
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endif |
| 174 |
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enddo inner |
| 184 |
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JEND = POINT(i+1) - 1 |
| 185 |
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! check thiat molecule i has neighbors |
| 186 |
|
if (jbeg .le. jend) then |
| 187 |
< |
|
| 220 |
< |
Atype_i => identPtrListRow(i)%this |
| 187 |
> |
|
| 188 |
|
do jnab = jbeg, jend |
| 189 |
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j = list(jnab) |
| 190 |
< |
Atype_j = identPtrListColumn(j)%this |
| 191 |
< |
call get_interatomic_vector(i,j,q_Row(:,i),q_Col(:,j),& |
| 192 |
< |
rxij,ryij,rzij,rijsq,r) |
| 193 |
< |
|
| 227 |
< |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 190 |
> |
|
| 191 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
| 192 |
> |
call do_pair(i, j, rijsq, d) |
| 193 |
> |
|
| 194 |
|
enddo |
| 195 |
|
endif |
| 196 |
|
enddo |
| 206 |
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|
| 207 |
|
neighborListSize = getNeighborListSize() |
| 208 |
|
nlist = 0 |
| 209 |
< |
|
| 244 |
< |
|
| 209 |
> |
|
| 210 |
|
do i = 1, natoms-1 |
| 211 |
|
point(i) = nlist + 1 |
| 247 |
– |
Atype_i => identPtrList(i)%this |
| 212 |
|
|
| 213 |
|
inner: do j = i+1, natoms |
| 214 |
< |
Atype_j => identPtrList(j)%this |
| 215 |
< |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
| 216 |
< |
rxij,ryij,rzij,rijsq,r) |
| 214 |
> |
|
| 215 |
> |
if (check_exclude(i,j)) cycle inner: |
| 216 |
> |
|
| 217 |
> |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 218 |
|
|
| 219 |
|
if (rijsq < rlistsq) then |
| 220 |
< |
|
| 220 |
> |
|
| 221 |
|
nlist = nlist + 1 |
| 222 |
|
|
| 223 |
|
if (nlist > neighborListSize) then |
| 230 |
|
endif |
| 231 |
|
|
| 232 |
|
list(nlist) = j |
| 233 |
< |
|
| 269 |
< |
|
| 233 |
> |
|
| 234 |
|
if (rijsq < rcutsq) then |
| 235 |
< |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 235 |
> |
call do_pair(i, j, rijsq, d) |
| 236 |
|
endif |
| 237 |
|
endif |
| 238 |
|
enddo inner |
| 249 |
|
! check thiat molecule i has neighbors |
| 250 |
|
if (jbeg .le. jend) then |
| 251 |
|
|
| 288 |
– |
Atype_i => identPtrList(i)%this |
| 252 |
|
do jnab = jbeg, jend |
| 253 |
|
j = list(jnab) |
| 254 |
< |
Atype_j = identPtrList(j)%this |
| 255 |
< |
call get_interatomic_vector(i,j,q(:,i),q(:,j),& |
| 256 |
< |
rxij,ryij,rzij,rijsq,r) |
| 257 |
< |
call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij) |
| 254 |
> |
|
| 255 |
> |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
| 256 |
> |
call do_pair(i, j, rijsq, d) |
| 257 |
> |
|
| 258 |
|
enddo |
| 259 |
|
endif |
| 260 |
|
enddo |
| 261 |
|
endif |
| 262 |
< |
|
| 262 |
> |
|
| 263 |
|
#endif |
| 264 |
< |
|
| 265 |
< |
|
| 264 |
> |
|
| 265 |
> |
|
| 266 |
|
#ifdef IS_MPI |
| 267 |
|
!! distribute all reaction field stuff (or anything for post-pair): |
| 268 |
|
call scatter(rflRow,rflTemp1,plan_row3d) |
| 271 |
|
rflTemp(1:3,i) = rflTemp1(1:3,i) + rflTemp2(1:3,i) |
| 272 |
|
end do |
| 273 |
|
#endif |
| 274 |
< |
|
| 274 |
> |
|
| 275 |
|
! This is the post-pair loop: |
| 276 |
|
#ifdef IS_MPI |
| 277 |
< |
|
| 277 |
> |
|
| 278 |
|
if (system_has_postpair_atoms) then |
| 279 |
|
do i = 1, nlocal |
| 280 |
|
Atype_i => identPtrListRow(i)%this |
| 281 |
|
call do_postpair(i, Atype_i) |
| 282 |
|
enddo |
| 283 |
|
endif |
| 284 |
< |
|
| 284 |
> |
|
| 285 |
|
#else |
| 286 |
< |
|
| 286 |
> |
|
| 287 |
|
if (system_has_postpair_atoms) then |
| 288 |
|
do i = 1, natoms |
| 289 |
|
Atype_i => identPtr(i)%this |
| 290 |
|
call do_postpair(i, Atype_i) |
| 291 |
|
enddo |
| 292 |
|
endif |
| 293 |
< |
|
| 293 |
> |
|
| 294 |
|
#endif |
| 295 |
+ |
|
| 296 |
|
|
| 333 |
– |
|
| 297 |
|
#ifdef IS_MPI |
| 298 |
|
!!distribute forces |
| 299 |
|
|
| 357 |
|
|
| 358 |
|
end subroutine do_preForce |
| 359 |
|
|
| 397 |
– |
|
| 398 |
– |
|
| 399 |
– |
|
| 400 |
– |
|
| 401 |
– |
|
| 402 |
– |
|
| 403 |
– |
|
| 404 |
– |
|
| 405 |
– |
|
| 406 |
– |
|
| 407 |
– |
|
| 408 |
– |
|
| 360 |
|
!! Calculate any post force loop components, i.e. reaction field, etc. |
| 361 |
|
subroutine do_postForce() |
| 362 |
|
|
| 364 |
|
|
| 365 |
|
end subroutine do_postForce |
| 366 |
|
|
| 367 |
+ |
subroutine do_pair(i, j, rijsq, d) |
| 368 |
|
|
| 369 |
+ |
integer, intent(in) :: i, j |
| 370 |
+ |
real ( kind = dp ), intent(in) :: rijsq |
| 371 |
+ |
real ( kind = dp ) :: r |
| 372 |
+ |
real ( kind = dp ), intent(inout) :: d(3) |
| 373 |
|
|
| 374 |
+ |
r = sqrt(rijsq) |
| 375 |
+ |
|
| 376 |
+ |
logical :: is_LJ_i, is_LJ_j |
| 377 |
+ |
logical :: is_DP_i, is_DP_j |
| 378 |
+ |
logical :: is_Sticky_i, is_Sticky_j |
| 379 |
+ |
integer :: me_i, me_j |
| 380 |
|
|
| 381 |
+ |
#ifdef IS_MPI |
| 382 |
|
|
| 383 |
+ |
me_i = atid_row(i) |
| 384 |
+ |
me_j = atid_col(j) |
| 385 |
|
|
| 386 |
+ |
#else |
| 387 |
|
|
| 388 |
+ |
me_i = atid(i) |
| 389 |
+ |
me_j = atid(j) |
| 390 |
|
|
| 391 |
+ |
#endif |
| 392 |
|
|
| 393 |
+ |
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
| 394 |
+ |
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
| 395 |
|
|
| 396 |
+ |
if ( is_LJ_i .and. is_LJ_j ) call do_lj_pair(i, j, d, r, pot, f) |
| 397 |
|
|
| 398 |
+ |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
| 399 |
+ |
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
| 400 |
|
|
| 401 |
+ |
if ( is_DP_i .and. is_DP_j ) then |
| 402 |
|
|
| 403 |
+ |
call do_dipole_pair(i, j, d, r, pot, u_l, f, t) |
| 404 |
|
|
| 429 |
– |
|
| 430 |
– |
|
| 431 |
– |
|
| 432 |
– |
subroutine do_pair(atype_i,atype_j,i,j,r_ij,rx_ij,ry_ij,rz_ij) |
| 433 |
– |
type (atype ), pointer, intent(inout) :: atype_i |
| 434 |
– |
type (atype ), pointer, intent(inout) :: atype_j |
| 435 |
– |
integer :: i |
| 436 |
– |
integer :: j |
| 437 |
– |
real ( kind = dp ), intent(inout) :: rx_ij |
| 438 |
– |
real ( kind = dp ), intent(inout) :: ry_ij |
| 439 |
– |
real ( kind = dp ), intent(inout) :: rz_ij |
| 440 |
– |
|
| 441 |
– |
|
| 442 |
– |
real( kind = dp ) :: fx = 0.0_dp |
| 443 |
– |
real( kind = dp ) :: fy = 0.0_dp |
| 444 |
– |
real( kind = dp ) :: fz = 0.0_dp |
| 445 |
– |
|
| 446 |
– |
real( kind = dp ) :: drdx = 0.0_dp |
| 447 |
– |
real( kind = dp ) :: drdy = 0.0_dp |
| 448 |
– |
real( kind = dp ) :: drdz = 0.0_dp |
| 449 |
– |
|
| 450 |
– |
|
| 451 |
– |
#ifdef IS_MPI |
| 452 |
– |
|
| 453 |
– |
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
| 454 |
– |
call do_lj_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
| 455 |
– |
pot, f) |
| 456 |
– |
endif |
| 457 |
– |
|
| 458 |
– |
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
| 459 |
– |
|
| 460 |
– |
call do_dipole_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
| 461 |
– |
pot, u_l, f, t) |
| 462 |
– |
|
| 405 |
|
if (do_reaction_field) then |
| 406 |
< |
call accumulate_rf(i, j, r_ij, rt, rrf) |
| 406 |
> |
call accumulate_rf(i, j, r_ij) |
| 407 |
|
endif |
| 408 |
|
|
| 409 |
|
endif |
| 410 |
|
|
| 411 |
< |
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
| 412 |
< |
call getstickyforce(r, pot, dudr, Atype_i, Atype_j) |
| 471 |
< |
endif |
| 411 |
> |
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
| 412 |
> |
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
| 413 |
|
|
| 414 |
< |
#else |
| 415 |
< |
|
| 475 |
< |
if (Atype_i%is_LJ .and. Atype_j%is_LJ) then |
| 476 |
< |
call do_lj_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
| 477 |
< |
pot, f) |
| 414 |
> |
if ( is_Sticky_i .and. is_Sticky_j ) then |
| 415 |
> |
call do_sticky_pair(i, j, d, r, pot, u_l, f, t) |
| 416 |
|
endif |
| 417 |
|
|
| 480 |
– |
if (Atype_i%is_dp .and. Atype_j%is_dp) then |
| 481 |
– |
call do_dipole_pair(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, & |
| 482 |
– |
pot, u_l, f, t) |
| 483 |
– |
|
| 484 |
– |
if (do_reaction_field) then |
| 485 |
– |
call accumulate_rf(i, j, r_ij, rt, rrf) |
| 486 |
– |
endif |
| 487 |
– |
|
| 488 |
– |
endif |
| 489 |
– |
|
| 490 |
– |
if (Atype_i%is_sticky .and. Atype_j%is_sticky) then |
| 491 |
– |
call getstickyforce(r,pot,dudr, Atype_i, Atype_j) |
| 492 |
– |
endif |
| 493 |
– |
|
| 494 |
– |
#endif |
| 495 |
– |
|
| 418 |
|
|
| 419 |
|
end subroutine do_pair |
| 420 |
|
|
| 421 |
|
|
| 422 |
< |
|
| 423 |
< |
|
| 502 |
< |
|
| 503 |
< |
|
| 504 |
< |
|
| 505 |
< |
|
| 506 |
< |
|
| 507 |
< |
|
| 508 |
< |
|
| 509 |
< |
|
| 510 |
< |
|
| 511 |
< |
|
| 512 |
< |
|
| 513 |
< |
|
| 514 |
< |
subroutine get_interatomic_vector(q_i,q_j,rx_ij,ry_ij,rz_ij,r_sq,r_ij) |
| 515 |
< |
!---------------- Arguments------------------------------- |
| 516 |
< |
!! index i |
| 517 |
< |
|
| 518 |
< |
!! Position array |
| 422 |
> |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
| 423 |
> |
|
| 424 |
|
real (kind = dp), dimension(3) :: q_i |
| 425 |
|
real (kind = dp), dimension(3) :: q_j |
| 521 |
– |
!! x component of vector between i and j |
| 522 |
– |
real ( kind = dp ), intent(out) :: rx_ij |
| 523 |
– |
!! y component of vector between i and j |
| 524 |
– |
real ( kind = dp ), intent(out) :: ry_ij |
| 525 |
– |
!! z component of vector between i and j |
| 526 |
– |
real ( kind = dp ), intent(out) :: rz_ij |
| 527 |
– |
!! magnitude of r squared |
| 426 |
|
real ( kind = dp ), intent(out) :: r_sq |
| 529 |
– |
!! magnitude of vector r between atoms i and j. |
| 530 |
– |
real ( kind = dp ), intent(out) :: r_ij |
| 531 |
– |
!! wrap into periodic box. |
| 532 |
– |
logical, intent(in) :: wrap |
| 533 |
– |
|
| 534 |
– |
!--------------- Local Variables--------------------------- |
| 535 |
– |
!! Distance between i and j |
| 427 |
|
real( kind = dp ) :: d(3) |
| 537 |
– |
!---------------- END DECLARATIONS------------------------- |
| 428 |
|
|
| 539 |
– |
|
| 540 |
– |
! Find distance between i and j |
| 429 |
|
d(1:3) = q_i(1:3) - q_j(1:3) |
| 430 |
< |
|
| 431 |
< |
! Wrap back into periodic box if necessary |
| 432 |
< |
if ( wrap ) then |
| 430 |
> |
|
| 431 |
> |
! Wrap back into periodic box if necessary |
| 432 |
> |
if ( isPBC() ) then |
| 433 |
|
d(1:3) = d(1:3) - thisSim%box(1:3) * sign(1.0_dp,thisSim%box(1:3)) * & |
| 434 |
|
int(abs(d(1:3)/thisSim%box(1:3) + 0.5_dp) |
| 435 |
< |
end if |
| 435 |
> |
endif |
| 436 |
|
|
| 549 |
– |
! Find Magnitude of the vector |
| 437 |
|
r_sq = dot_product(d,d) |
| 438 |
< |
r_ij = sqrt(r_sq) |
| 552 |
< |
|
| 553 |
< |
! Set each component for force calculation |
| 554 |
< |
rx_ij = d(1) |
| 555 |
< |
ry_ij = d(2) |
| 556 |
< |
rz_ij = d(3) |
| 557 |
< |
|
| 558 |
< |
|
| 438 |
> |
|
| 439 |
|
end subroutine get_interatomic_vector |
| 440 |
< |
|
| 440 |
> |
|
| 441 |
|
subroutine zero_module_variables() |
| 442 |
|
|
| 443 |
|
#ifndef IS_MPI |
