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avdamp.f90
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avdamp.f90
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
! CARACAL - Ring polymer molecular dynamics and rate constant calculations
! on black-box generated potential energy surfaces
!
! Copyright (c) 2023 by Julien Steffen ([email protected])
! Stefan Grimme ([email protected]) (QMDFF code)
!
! Permission is hereby granted, free of charge, to any person obtaining a
! copy of this software and associated documentation files (the "Software"),
! to deal in the Software without restriction, including without limitation
! the rights to use, copy, modify, merge, publish, distribute, sublicense,
! and/or sell copies of the Software, and to permit persons to whom the
! Software is furnished to do so, subject to the following conditions:
!
! The above copyright notice and this permission notice shall be included in
! all copies or substantial portions of the Software.
!
! THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
! IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
! FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL
! THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
! LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING
! FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER
! DEALINGS IN THE SOFTWARE.
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
! subroutine avdamp: average damping of QMDFF torsion!
! depending on atomic distances
!
! part of QMDFF
!
subroutine avdamp(n,at,nb,xyz,ii,jj,damp)
implicit none
integer n,at(n),ii,jj,nb(20,n),m,kk,ll,ni,nj
real*8 dampki,dampij,dampjl,dum,rij,rik,rjl
real*8 xyz(3,n),damp
rij=(xyz(1,ii)-xyz(1,jj))**2 &
& +(xyz(2,ii)-xyz(2,jj))**2 &
& +(xyz(3,ii)-xyz(3,jj))**2
call abdamp(at(ii),at(jj),rij,dampij,dum)
damp=0
m =0
do ni=1,nb(20,ii)
kk=nb(ni,ii)
rik=(xyz(1,kk)-xyz(1,ii))**2 &
& +(xyz(2,kk)-xyz(2,ii))**2 &
& +(xyz(3,kk)-xyz(3,ii))**2
call abdamp(at(kk),at(ii),rik,dampki,dum)
do nj=1,nb(20,jj)
ll=nb(nj,jj)
rjl=(xyz(1,ll)-xyz(1,jj))**2 &
& +(xyz(2,ll)-xyz(2,jj))**2 &
& +(xyz(3,ll)-xyz(3,jj))**2
call abdamp(at(jj),at(ll),rjl,dampjl,dum)
damp = damp + dampki*dampij*dampjl
m=m+1
enddo
enddo
damp=damp/m
return
end subroutine avdamp