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Ensure that metadynamics uses slightly different initial geometry #807

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merged 5 commits into from
Apr 26, 2023
Merged

Ensure that metadynamics uses slightly different initial geometry #807

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a664ca6
Ensure that metadynamics bias reference geometry differs by at least …
susilehtola Apr 18, 2023
5aaa2ea
Update src/dynamic.f90
susilehtola Apr 22, 2023
8377793
Update src/dynamic.f90
susilehtola Apr 22, 2023
8d7e0ef
Replace loops with intrinsic functions
susilehtola Apr 22, 2023
1fc10d2
Minor fix
awvwgk Apr 25, 2023
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27 changes: 21 additions & 6 deletions src/dynamic.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -174,10 +174,11 @@ subroutine md(env,mol,chk,calc, &

real(wp) :: step,eel1,tstep,taut,xlam2,accu,driftthr
real(wp) :: Ekin,tmass,f,mintime
real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt,dum2
real(wp) :: Tinit,Tav,T,epav,ekav,dav,cma(3),bave,bavt
real(wp) :: dum,edum,eerror,xx(10),molmass,slope,maxtime
real(wp) :: tstep0,tmax,nfreedom,t0,w0,t1,w1,ep_prec,rege(4)
real(wp) :: tors(mol%n),be(3),b0(3),tor,dip(3)
real(wp) :: rcoord(3), rnorm
logical :: ex,thermostat,restart,confdump,equi,gmd,ldum

integer :: i,j,k,ic,jc,ia,ja,ii,jj,ndum,cdump,nmax,ibin
Expand All @@ -200,13 +201,14 @@ subroutine md(env,mol,chk,calc, &
integer :: ich,trj,pdb,imdl
logical :: exist

! Displace reference geometry by 1e-6
real(wp), parameter :: atom_displacement = 1.0e-6_wp

type(metadyn_setvar) :: metasetlocal
real(wp) :: emtd
real(wp) :: metatime
metatime = 0.0_wp



call delete_file('xtbmdok')

if(icall.eq.0)then
Expand Down Expand Up @@ -342,10 +344,23 @@ subroutine md(env,mol,chk,calc, &
endif
if (metasetlocal%nstruc.eq.0) then
do i = 1, mol%n
do j = 1, 3
call random_number(dum2)
metasetlocal%xyz(j,i,1) = mol%xyz(j,i) + 1.0e-6_wp*dum2
! Generate randomly displaced geometry
do while(.true.)
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rnorm = 0.0_wp
do j = 1, 3
call random_number(rcoord(j))
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rnorm = rnorm + rcoord(j)**2
enddo
! Ensure that displacement is large enough so that it
! can be normalized to the unit sphere
if(rnorm .ge. 1e-8) then
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exit
endif
enddo
! Normalize displacement to the unit sphere
rcoord = rcoord/sqrt(rnorm)
! Assign displaced geometry
metasetlocal%xyz(j,i,1) = mol%xyz(j,i) + atom_displacement*rcoord(j)
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enddo
metasetlocal%nstruc = 1
else
Expand Down