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Fix metadynamics switchon #803

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Fix metadynamics switchon #803

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6b1d341
Always print value of ramp
susilehtola Apr 12, 2023
4c650da
Biasing potential should be switched on as a function of time instead…
susilehtola Apr 12, 2023
49836ce
Change default value of ramp from 0.03 to 0.03/4 = 0.075 so that the …
susilehtola Apr 12, 2023
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14 changes: 5 additions & 9 deletions src/dynamic.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -202,10 +202,8 @@ subroutine md(env,mol,chk,calc, &

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


integer :: imetatime
imetatime = 0

call delete_file('xtbmdok')

Expand Down Expand Up @@ -337,9 +335,7 @@ subroutine md(env,mol,chk,calc, &
write(env%unit,'(" kpush :",f9.3)') metasetlocal%global_factor
write(env%unit,'(" alpha :",f9.3)') metasetlocal%global_width
write(env%unit,'(" update :",i8)') metasetlocal%maxsave
if((metasetlocal%ramp - 0.03_wp) .ne. 0.0_wp)then
write(env%unit,'(" ramp :",f9.3)') metasetlocal%ramp
endif
if (metasetlocal%nstruc.eq.0) then
do i = 1, mol%n
do j = 1, 3
Expand Down Expand Up @@ -427,13 +423,13 @@ subroutine md(env,mol,chk,calc, &
& egap,et,maxiter,0,.true.,.true.,accu,epot,grd,sigma,res)

if (metasetlocal%maxsave.ne.0) then
metatime = metatime + 1.0_wp
imetatime = imetatime + 1
metasetlocal%factor(1:metasetlocal%nstruc) = metasetlocal%global_factor
metasetlocal%factor(metasetlocal%nstruc) = metasetlocal%factor(metasetlocal%nstruc) &
& * (2.0_wp/(1.0_wp+exp(-metasetlocal%ramp*metatime))-1.0_wp)
& * (2.0_wp/(1.0_wp+exp(-metasetlocal%ramp*imetatime*tstep))-1.0_wp)
if (cdump.gt.cdump0) then
if (metasetlocal%nstruc.lt.metasetlocal%maxsave) then
metatime = 0.0
imetatime = 0
metasetlocal%nstruc = metasetlocal%nstruc + 1
metasetlocal%xyz(:,:,metasetlocal%nstruc) = mol%xyz
else
Expand Down
2 changes: 1 addition & 1 deletion src/type/setvar.f90
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Expand Up @@ -242,7 +242,7 @@ module xtb_type_setvar
real(wp),allocatable :: factor(:)
real(wp) :: global_width = 1.0_wp
real(wp),allocatable :: width(:)
real(wp) :: ramp = 0.03_wp
real(wp) :: ramp = 0.0075_wp
integer :: nat = 0
logical :: static = .true.
integer, allocatable :: atoms(:)
Expand Down