| 1 |
chuckv |
4 |
module velocity |
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use parameter |
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use simulation |
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use definitions, ONLY: DP, NDIM |
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use status, ONLY: error,info,warning |
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#ifdef MPI |
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use mpi_module |
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#endif |
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implicit none |
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PRIVATE |
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public :: calc_temp |
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public :: quench |
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public :: scale_velocities |
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public :: randomize_velocities |
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public :: remove_cm_momentum |
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public :: remove_angular_momentum |
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public :: get_com |
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public :: get_com_all |
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contains |
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| 25 |
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subroutine quench() |
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v = 0.0E0_DP |
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call remove_cm_momentum() |
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call remove_angular_momentum() |
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| 32 |
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return |
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end subroutine quench |
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subroutine scale_velocities(target_t) |
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real( kind = DP ), intent(in) :: target_t |
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integer :: i, dim |
| 40 |
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real( kind = DP ) :: temperature |
| 41 |
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real( kind = DP ) :: scaling |
| 42 |
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| 43 |
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| 44 |
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call calc_temp(temperature) |
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| 46 |
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scaling = dsqrt(target_t / temperature) |
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do i = 1, nlocal |
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do dim = 1, ndim |
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v(dim,i) = v(dim,i) * scaling |
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end do |
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end do |
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call remove_cm_momentum() |
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call remove_angular_momentum() |
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end subroutine scale_velocities |
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!. =============================================================================== |
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subroutine randomize_velocities(temperature) |
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use model_module |
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use constants, ONLY : twopi,pi |
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use sprng_mod, ONLY : random_gauss |
| 64 |
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real( kind = DP ), intent(in) :: temperature |
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integer :: i, dim |
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integer :: ntmp |
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| 69 |
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real( kind = DP ), allocatable, dimension(:) :: vbar |
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| 71 |
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real( kind = DP ) :: mtmp,vbtmp |
| 72 |
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real( kind = DP ) :: vrand |
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| 77 |
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allocate(vbar(natypes)) |
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do i = 1, natypes |
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if (is_atype(i)) then |
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mtmp = atype_mass(i) |
| 83 |
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vbar(i) = get_vbar(mtmp,temperature) |
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endif |
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enddo |
| 86 |
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! pick random velocity from gaussian distribution |
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do i = 1, nlocal |
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vbtmp = vbar(ident(i)) |
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v(1:ndim,i) = vbtmp * random_gauss() |
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end do |
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| 95 |
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| 96 |
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| 97 |
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call remove_cm_momentum() |
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call print_angular_momentum() |
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call remove_angular_momentum() |
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call print_angular_momentum() |
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| 102 |
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deallocate(vbar) |
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end subroutine randomize_velocities |
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!.============================================================================================ |
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! . write total angular momentum |
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subroutine print_angular_momentum() |
| 108 |
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use vectors, ONLY : cross_product |
| 109 |
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! . variables for 2-d angular momentum |
| 110 |
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| 111 |
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! . varibles for 3-d angular momentum |
| 112 |
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real( kind = DP ), dimension( ndim ) :: ltot |
| 113 |
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real( kind = DP ), dimension( ndim ) :: l |
| 114 |
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real( kind = DP ), dimension( ndim ) :: l_local |
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real( kind = DP ), dimension( ndim ) :: r |
| 116 |
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real( kind = DP ), dimension( ndim ) :: p |
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| 118 |
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real( kind = DP ), dimension( ndim ) :: com |
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integer :: i |
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character(len=80) :: msg |
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! . for single version natoms = nlocal |
| 125 |
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| 126 |
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! . zero variables |
| 127 |
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ltot = 0.0_DP |
| 128 |
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l_local = 0.0_DP |
| 129 |
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com = 0.0_DP |
| 130 |
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| 131 |
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! . get center of mass |
| 132 |
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com = get_com() |
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if (ndim /= 3) return |
| 135 |
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| 136 |
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! . find angular momentum |
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| 138 |
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! . handle 3-d case first |
| 139 |
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! . result is a vector |
| 140 |
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| 141 |
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do i = 1, nlocal |
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r(1:ndim) = q(1:ndim,i) - com(1:ndim) |
| 143 |
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p(1:ndim) = v(1:ndim,i)*mass(i) |
| 144 |
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| 145 |
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l = cross_product(r,p) |
| 146 |
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| 147 |
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l_local(1:ndim) = l_local(1:ndim) + l(1:ndim) |
| 148 |
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end do |
| 149 |
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| 150 |
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#ifdef MPI |
| 151 |
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call mpi_allreduce(l_local,ltot,ndim,mpi_double_precision, & |
| 152 |
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mpi_sum,mpi_comm_world,mpi_err) |
| 153 |
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if (mpi_err /= 0) then |
| 154 |
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call error("PRINT_ANGULAR_MOMENTUM", "MPI allreduce lx_local failed") |
| 155 |
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endif |
| 156 |
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#else |
| 157 |
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ltot = l_local |
| 158 |
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#endif |
| 159 |
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write(msg,'(a6,3es12.3)') 'L = ', & |
| 160 |
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ltot(1), ltot(2), ltot(3) |
| 161 |
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call info('PRINT_ANGULAR_MOMENTUM',trim(msg)) |
| 162 |
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| 163 |
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return |
| 164 |
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| 165 |
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| 166 |
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end subroutine print_angular_momentum |
| 167 |
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| 168 |
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!. ======================================================================================= |
| 169 |
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! . Removes center of mass momentum |
| 170 |
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subroutine remove_cm_momentum() |
| 171 |
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integer :: i |
| 172 |
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real( kind = dp ), dimension( ndim ) :: com_v |
| 173 |
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| 174 |
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| 175 |
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| 176 |
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! . initialize center of mass velocity |
| 177 |
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com_v = 0.0E0_DP |
| 178 |
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| 179 |
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! . call get_com_v to get center of mass velocity |
| 180 |
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com_v = get_com_v() |
| 181 |
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| 182 |
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! . subtract center of mass momentum from velocity |
| 183 |
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do i = 1, nlocal |
| 184 |
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v(1:ndim,i) = v(1:ndim,i) - com_v(1:ndim) |
| 185 |
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enddo |
| 186 |
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| 187 |
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return |
| 188 |
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end subroutine remove_cm_momentum |
| 189 |
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| 190 |
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| 191 |
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| 192 |
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| 193 |
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subroutine remove_angular_momentum() |
| 194 |
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use f95_lapack, only: la_getrf,la_getri |
| 195 |
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use vectors, only: cross_product |
| 196 |
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integer :: i, j, k |
| 197 |
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integer :: ifail,la_info |
| 198 |
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| 199 |
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real( kind = DP ) :: xx, yy, zz |
| 200 |
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real( kind = DP ) :: xy, xz, yz |
| 201 |
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| 202 |
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real( kind = DP ),dimension(3,3) :: inertia, inertia_save, identity |
| 203 |
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real( kind = DP ),dimension(3,3) :: inertia_inverse |
| 204 |
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integer ,dimension(3) :: ipiv |
| 205 |
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real( kind = DP), dimension(3) :: angmom, omega, angmom_local |
| 206 |
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real( kind = DP ),dimension(3) :: this_q, this_v |
| 207 |
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real( kind = DP ),dimension(9) :: inertia_vec_local |
| 208 |
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real( kind = DP ),dimension(9) :: inertia_vec |
| 209 |
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real( kind = DP ),dimension(3) :: com, com_v |
| 210 |
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real( kind = DP ),dimension(3,nlocal) :: q_adj_com, v_adj_com |
| 211 |
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| 212 |
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! . if were not in 3-d, don't even bother |
| 213 |
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| 214 |
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if (ndim /= 3) then |
| 215 |
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return |
| 216 |
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end if |
| 217 |
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| 218 |
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!. initialize center of mass |
| 219 |
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!. and velocity center of mass |
| 220 |
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com = 0.0E0_DP |
| 221 |
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com_v = 0.0E0_DP |
| 222 |
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| 223 |
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! com = get_com() |
| 224 |
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! com_v = get_com_v() |
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| 226 |
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! The get_com_all subroutine to avoid looping twice |
| 227 |
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| 228 |
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call get_com_all(com, com_v) |
| 229 |
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| 230 |
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! . initialize components for inertia tensor |
| 231 |
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xx=0.0_DP |
| 232 |
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yy=0.0_DP |
| 233 |
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zz=0.0_DP |
| 234 |
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xy=0.0_DP |
| 235 |
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xz=0.0_DP |
| 236 |
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yz=0.0_DP |
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| 238 |
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! . build components of Inertia tensor |
| 239 |
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! |
| 240 |
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! [ Ixx -Ixy -Ixz ] |
| 241 |
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! J = | -Iyx Iyy -Iyz | |
| 242 |
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! [ -Izx -Iyz Izz ] |
| 243 |
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! See Fowles and Cassidy Chapter 9 |
| 244 |
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! or Goldstein Chapter 5 |
| 245 |
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| 246 |
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! |
| 247 |
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do i = 1, nlocal |
| 248 |
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! get components for this atom i. |
| 249 |
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this_q(1:3) = q(1:3,i) - com(1:3) |
| 250 |
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this_v(1:3) = v(1:3,i) - com_v(1:3) |
| 251 |
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| 252 |
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q_adj_com(1:3,i) = this_q(1:3) |
| 253 |
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v_adj_com(1:3,i) = this_v(1:3) |
| 254 |
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| 255 |
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! . compute moment of inertia coefficents |
| 256 |
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xx = xx + & |
| 257 |
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this_q(1)*this_q(1)*mass(i) |
| 258 |
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yy = yy + & |
| 259 |
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this_q(2)*this_q(2)*mass(i) |
| 260 |
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zz = zz + & |
| 261 |
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this_q(3)*this_q(3)*mass(i) |
| 262 |
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! . compute products of inertia |
| 263 |
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xy = xy + & |
| 264 |
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this_q(1)*this_q(2)*mass(i) |
| 265 |
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xz = xz + & |
| 266 |
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this_q(1)*this_q(3)*mass(i) |
| 267 |
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yz = yz + & |
| 268 |
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this_q(2)*this_q(3)*mass(i) |
| 269 |
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| 270 |
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angmom_local = angmom_local + & |
| 271 |
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cross_product(this_q,this_v) * mass(i) |
| 272 |
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enddo |
| 273 |
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| 274 |
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! . form the local inertia vector |
| 275 |
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! . f90 mpi won't allow a rank > 1 array in allreduce |
| 276 |
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! . so we make a vector length 9 and transfer it back |
| 277 |
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! . to a tensor after the allreduce |
| 278 |
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inertia_vec_local(1)=yy+zz |
| 279 |
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inertia_vec_local(2)=-xy |
| 280 |
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inertia_vec_local(3)=-xz |
| 281 |
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inertia_vec_local(4)=-xy |
| 282 |
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inertia_vec_local(5)=xx+zz |
| 283 |
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inertia_vec_local(6)=-yz |
| 284 |
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inertia_vec_local(7)=-xz |
| 285 |
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inertia_vec_local(8)=-yz |
| 286 |
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inertia_vec_local(9)=xx+yy |
| 287 |
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| 288 |
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! . Sum and distribute inertia and angmom arrays |
| 289 |
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#ifdef MPI |
| 290 |
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call mpi_allreduce(inertia_vec_local,inertia_vec,9,mpi_double_precision, & |
| 291 |
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mpi_sum,mpi_comm_world,mpi_err) |
| 292 |
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if (mpi_err /= 0) then |
| 293 |
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call error("REMOVE_ANGULAR_MOMENTUM", "MPI allreduce inertia_vec_local failed") |
| 294 |
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endif |
| 295 |
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| 296 |
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call mpi_allreduce(angmom_local,angmom,3,mpi_double_precision, & |
| 297 |
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mpi_sum,mpi_comm_world,mpi_err) |
| 298 |
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if (mpi_err /= 0) then |
| 299 |
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call error("REMOVE_ANGULAR_MOMENTUM", "MPI allreduce angmom_local failed") |
| 300 |
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endif |
| 301 |
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| 302 |
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inertia(1,1) = inertia_vec(1) |
| 303 |
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inertia(2,1) = inertia_vec(2) |
| 304 |
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inertia(3,1) = inertia_vec(3) |
| 305 |
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inertia(1,2) = inertia_vec(4) |
| 306 |
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inertia(2,2) = inertia_vec(5) |
| 307 |
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inertia(3,2) = inertia_vec(6) |
| 308 |
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inertia(1,3) = inertia_vec(7) |
| 309 |
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inertia(2,3) = inertia_vec(8) |
| 310 |
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inertia(3,3) = inertia_vec(9) |
| 311 |
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| 312 |
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#else |
| 313 |
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inertia(1,1) = inertia_vec_local(1) |
| 314 |
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inertia(2,1) = inertia_vec_local(2) |
| 315 |
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inertia(3,1) = inertia_vec_local(3) |
| 316 |
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inertia(1,2) = inertia_vec_local(4) |
| 317 |
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inertia(2,2) = inertia_vec_local(5) |
| 318 |
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inertia(3,2) = inertia_vec_local(6) |
| 319 |
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inertia(1,3) = inertia_vec_local(7) |
| 320 |
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inertia(2,3) = inertia_vec_local(8) |
| 321 |
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inertia(3,3) = inertia_vec_local(9) |
| 322 |
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| 323 |
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angmom = angmom_local |
| 324 |
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#endif |
| 325 |
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| 326 |
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! invert the moment of inertia tensor by LU-decomposition / backsolving: |
| 327 |
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| 328 |
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call la_getrf(inertia, IPIV=ipiv, INFO=la_info) |
| 329 |
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if (la_info /= 0) then |
| 330 |
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call error('REMOVE_ANGULAR_MOMENTUM', & |
| 331 |
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'LA_GETRF error in LU-Decomposition') |
| 332 |
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end if |
| 333 |
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| 334 |
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call la_getri(inertia, ipiv, INFO=la_info) |
| 335 |
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if (la_info /= 0) then |
| 336 |
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call error('REMOVE_ANGULAR_MOMENTUM', & |
| 337 |
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'LA_GETRI error in Inverting Moment of Inertia tensor') |
| 338 |
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end if |
| 339 |
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| 340 |
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inertia_inverse = inertia |
| 341 |
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| 342 |
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! calculate the angular velocities: omega = I^-1 . L |
| 343 |
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| 344 |
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omega = matmul(inertia_inverse, angmom) |
| 345 |
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| 346 |
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! subtract out center of mass velocity and angular momentum from |
| 347 |
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! particle velocities |
| 348 |
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| 349 |
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do i = 1, nlocal |
| 350 |
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this_q(1:3) = q_adj_com(1:3,i) |
| 351 |
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v(1:3,i) = v_adj_com(1:3,i) - cross_product(omega, this_q) |
| 352 |
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enddo |
| 353 |
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| 354 |
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return |
| 355 |
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end subroutine remove_angular_momentum |
| 356 |
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| 357 |
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! ====================================================================================== |
| 358 |
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!. functions |
| 359 |
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function get_vbar(mass, this_temp) result(vbar) |
| 360 |
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| 361 |
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real( kind = DP ) :: vbar |
| 362 |
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real( kind = DP ),intent(in) :: this_temp, mass |
| 363 |
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real( kind = DP ), parameter :: kb = 1.381E-23_DP |
| 364 |
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real( kind = DP ) :: kebar, vbar2 |
| 365 |
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| 366 |
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| 367 |
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kebar = 3.0E0_DP * kb * this_temp / 2.0E0_DP |
| 368 |
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| 369 |
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vbar2 = 2.0E0_DP * kebar / (mass * 1.661E-27_DP) |
| 370 |
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| 371 |
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vbar = dsqrt(vbar2/3.0E0_DP) * 1.0E-5_DP |
| 372 |
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| 373 |
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return |
| 374 |
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end function get_vbar |
| 375 |
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| 376 |
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subroutine calc_temp(this_temp,ke) |
| 377 |
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use constants |
| 378 |
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integer i, dim |
| 379 |
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real( kind = DP ), intent(out) :: this_temp |
| 380 |
|
|
real( kind = DP ), intent(out), optional :: ke |
| 381 |
|
|
real( kind = DP ) :: ktmp, converter, kebar, kb |
| 382 |
|
|
real( kind = DP ) :: ke_local |
| 383 |
|
|
real( kind = DP ) :: ke_global |
| 384 |
|
|
logical :: do_ke |
| 385 |
|
|
|
| 386 |
|
|
do_ke = .false. |
| 387 |
|
|
if (present(ke)) do_ke = .true. |
| 388 |
|
|
|
| 389 |
|
|
converter = 1.0E0_DP/2.390664d3 |
| 390 |
|
|
|
| 391 |
|
|
if (do_ke) ke = 0.0E0_DP |
| 392 |
|
|
ke_local = 0.0E0_DP |
| 393 |
|
|
this_temp = 0.0E0_DP |
| 394 |
|
|
ke_global = 0.0E0_DP |
| 395 |
|
|
|
| 396 |
|
|
do i = 1, nlocal |
| 397 |
|
|
ktmp = 0.0E0_DP |
| 398 |
|
|
do dim = 1, ndim |
| 399 |
|
|
ktmp = ktmp + v(dim,i)**2 |
| 400 |
|
|
end do |
| 401 |
|
|
ke_local = ke_local + 0.5E0_DP * mass(i) * ktmp |
| 402 |
|
|
end do |
| 403 |
|
|
|
| 404 |
|
|
|
| 405 |
|
|
|
| 406 |
|
|
#ifdef MPI |
| 407 |
|
|
call mpi_allreduce(ke_local,ke_global,1,mpi_double_precision, & |
| 408 |
|
|
mpi_sum,mpi_comm_world,mpi_err) |
| 409 |
|
|
#else |
| 410 |
|
|
ke_global = ke_local |
| 411 |
|
|
#endif |
| 412 |
|
|
|
| 413 |
|
|
ke_global = ke_global * AMUA2FS2_TO_KCALMOL |
| 414 |
|
|
|
| 415 |
|
|
! ke_global = ke_global/converter |
| 416 |
|
|
|
| 417 |
|
|
kebar = kcal_to_kj*1000.0E0_DP * ke_global / dble(natoms) / NAVOGADRO |
| 418 |
|
|
! kebar = 4.184E3_DP * ke_global / dble(natoms) / NAVOGADRO |
| 419 |
|
|
this_temp = 2.0E0_DP * kebar / (3.0E0_DP * K_BOLTZ) |
| 420 |
|
|
|
| 421 |
|
|
if (do_ke) ke = ke_global |
| 422 |
|
|
! write(*,*) 'ke, kb, temp = ', ke, kb, temp |
| 423 |
|
|
|
| 424 |
|
|
return |
| 425 |
|
|
end subroutine calc_temp |
| 426 |
|
|
|
| 427 |
|
|
function get_com() result(com) |
| 428 |
|
|
real( kind = DP ), dimension( ndim ) :: com_local |
| 429 |
|
|
real( kind = DP ), dimension( ndim ) :: com |
| 430 |
|
|
integer :: i |
| 431 |
|
|
|
| 432 |
|
|
com = 0.0E0_DP |
| 433 |
|
|
com_local = 0.0E0_DP |
| 434 |
|
|
|
| 435 |
|
|
do i = 1, nlocal |
| 436 |
|
|
com_local(1:ndim) = com_local(1:ndim) + mass(i)*q(1:ndim,i) |
| 437 |
|
|
enddo |
| 438 |
|
|
|
| 439 |
|
|
#ifdef MPI |
| 440 |
|
|
call mpi_allreduce(com_local,com,ndim,mpi_double_precision, & |
| 441 |
|
|
mpi_sum,mpi_comm_world,mpi_err) |
| 442 |
|
|
if (mpi_err /= 0) then |
| 443 |
|
|
call error("PRINT_ANGULAR_MOMENTUM", "MPI allreduce com failed") |
| 444 |
|
|
endif |
| 445 |
|
|
#else |
| 446 |
|
|
com = com_local |
| 447 |
|
|
#endif |
| 448 |
|
|
|
| 449 |
|
|
com(1:ndim) = com(1:ndim)/total_mass |
| 450 |
|
|
|
| 451 |
|
|
|
| 452 |
|
|
return |
| 453 |
|
|
|
| 454 |
|
|
end function get_com |
| 455 |
|
|
|
| 456 |
|
|
|
| 457 |
|
|
! . ============================================================================= |
| 458 |
|
|
function get_com_v() result(com_v) |
| 459 |
|
|
!. ============================================================================= |
| 460 |
|
|
!. returns center of mass velocity |
| 461 |
|
|
|
| 462 |
|
|
real( kind = DP ), dimension( ndim ) :: com_p_local |
| 463 |
|
|
real( kind = DP ), dimension( ndim ) :: com_p |
| 464 |
|
|
real( kind = DP ), dimension( ndim ) :: com_v |
| 465 |
|
|
integer :: i |
| 466 |
|
|
|
| 467 |
|
|
com_p = 0.0E0_DP |
| 468 |
|
|
com_p_local = 0.0E0_DP |
| 469 |
|
|
|
| 470 |
|
|
do i = 1, nlocal |
| 471 |
|
|
com_p_local(1:ndim) = com_p_local(1:ndim) + mass(i)*v(1:ndim,i) |
| 472 |
|
|
enddo |
| 473 |
|
|
|
| 474 |
|
|
#ifdef MPI |
| 475 |
|
|
call mpi_allreduce(com_p_local,com_p,ndim,mpi_double_precision, & |
| 476 |
|
|
mpi_sum,mpi_comm_world,mpi_err) |
| 477 |
|
|
if (mpi_err /= 0) then |
| 478 |
|
|
call error("PRINT_ANGULAR_MOMENTUM", "MPI allreduce com failed") |
| 479 |
|
|
endif |
| 480 |
|
|
#else |
| 481 |
|
|
com_p = com_p_local |
| 482 |
|
|
#endif |
| 483 |
|
|
|
| 484 |
|
|
do i = 1, ndim |
| 485 |
|
|
com_v(i) = com_p(i)/total_mass |
| 486 |
|
|
enddo |
| 487 |
|
|
|
| 488 |
|
|
return |
| 489 |
|
|
|
| 490 |
|
|
end function get_com_v |
| 491 |
|
|
|
| 492 |
|
|
|
| 493 |
|
|
!Maybe a subroutine to get com and com_v without looping twice |
| 494 |
|
|
|
| 495 |
|
|
subroutine get_com_all(com, com_v) |
| 496 |
|
|
|
| 497 |
|
|
real( kind = DP ), dimension( ndim ) :: com_local |
| 498 |
|
|
real( kind = DP ), dimension( ndim ),intent(out) :: com |
| 499 |
|
|
real( kind = DP ), dimension( ndim ) :: com_p_local |
| 500 |
|
|
real( kind = DP ), dimension( ndim ) :: com_p |
| 501 |
|
|
real( kind = DP ), dimension( ndim ),intent(out) :: com_v |
| 502 |
|
|
integer :: i |
| 503 |
|
|
|
| 504 |
|
|
com = 0.0E0_DP |
| 505 |
|
|
com_local = 0.0E0_DP |
| 506 |
|
|
com_p = 0.0E0_DP |
| 507 |
|
|
com_p_local = 0.0E0_DP |
| 508 |
|
|
|
| 509 |
|
|
do i = 1, nlocal |
| 510 |
|
|
com_local(1:ndim) = com_local(1:ndim) + mass(i)*q(1:ndim,i) |
| 511 |
|
|
com_p_local(1:ndim) = com_p_local(1:ndim) + mass(i)*v(1:ndim,i) |
| 512 |
|
|
enddo |
| 513 |
|
|
|
| 514 |
|
|
#ifdef MPI |
| 515 |
|
|
call mpi_allreduce(com_local,com,ndim,mpi_double_precision, & |
| 516 |
|
|
mpi_sum,mpi_comm_world,mpi_err) |
| 517 |
|
|
if (mpi_err /= 0) then |
| 518 |
|
|
call error("PRINT_ANGULAR_MOMENTUM", "MPI allreduce com failed") |
| 519 |
|
|
endif |
| 520 |
|
|
|
| 521 |
|
|
call mpi_allreduce(com_p_local,com_p,ndim,mpi_double_precision, & |
| 522 |
|
|
mpi_sum,mpi_comm_world,mpi_err) |
| 523 |
|
|
if (mpi_err /= 0) then |
| 524 |
|
|
call error("PRINT_ANGULAR_MOMENTUM", "MPI allreduce com failed") |
| 525 |
|
|
endif |
| 526 |
|
|
#else |
| 527 |
|
|
com = com_local |
| 528 |
|
|
com_p = com_p_local |
| 529 |
|
|
#endif |
| 530 |
|
|
|
| 531 |
|
|
com(1:ndim) = com(1:ndim)/total_mass |
| 532 |
|
|
com_v(1:ndim) = com_p(1:ndim)/total_mass |
| 533 |
|
|
|
| 534 |
|
|
return |
| 535 |
|
|
|
| 536 |
|
|
end subroutine get_com_all |
| 537 |
|
|
|
| 538 |
|
|
end module velocity |
