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Turning off decoherence correction with a specific keyword #250

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Turning off decoherence correction with a specific keyword #250

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14 changes: 9 additions & 5 deletions src/surfacehop.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -61,8 +61,9 @@ module mod_sh
integer :: nac_accu2 = 5

! Decoherence correction parameter (a.u.)
! To turn off decoherence correction, set decoh_alpha = 0.0D0
real(DP) :: decoh_alpha = 0.1D0
! To turn off decoherence correction, set decoh = .false.
logical :: decoh = .true.

! Compute NACME only if states are less then deltaE apart (eV)
! The default value (5 eV) is very conservative.
Expand Down Expand Up @@ -99,8 +100,8 @@ module mod_sh
! of states that are calculated but ignored.
integer :: ignore_state = 0

namelist /sh/ istate_init, nstate, substep, deltae, integ, couplings, nohop, phase, decoh_alpha, popthr, ignore_state, &
nac_accu1, nac_accu2, popsumthr, energydifthr, energydriftthr, velocity_rescaling, revmom, &
namelist /sh/ istate_init, nstate, substep, deltae, integ, couplings, nohop, phase, decoh, decoh_alpha, popthr, &
ignore_state, nac_accu1, nac_accu2, popsumthr, energydifthr, energydriftthr, velocity_rescaling, revmom, &
dE_S0S1_thr, correct_decoherence
save

Expand Down Expand Up @@ -298,7 +299,10 @@ subroutine check_sh_parameters()
write (stderr, '(A,I0)') 'Computing NACME only with default accuracy 10^-', nac_accu1
end if

if (decoh_alpha == 0.0D0) then
if (decoh) then
write (stdout, '(A)') "Using energy decoherence correction by Granucci and Persico."
write (stdout, '(A,F10.6)') "Decoherence aplha parameter: ", decoh_alpha
else
write (stdout, '(A)') "Turning OFF decoherence correction"
end if

Expand Down Expand Up @@ -820,7 +824,7 @@ subroutine surfacehop(x, y, z, vx, vy, vz, vx_old, vy_old, vz_old, dt, eclas)
end if

! Apply decoherence correction from Persico et al
if (decoh_alpha > 0) then
if (decoh) then

Ekin = ekin_v(vx_int, vy_int, vz_int)
if (Ekin > 1.0D-4) then ! Decoherence diverges for zero velocities
Expand Down
2 changes: 1 addition & 1 deletion tests/SH_EULER/input.in
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Expand Up @@ -6,7 +6,7 @@ deltae=100.0, ! maximum energy difference [eV], for which we calculate NA coupl
integ='euler', ! integrator for ESCHE:euler,butcher or rk4
couplings='analytic', ! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none'
nohop=0, ! 1 - hopping not allowed (default=0)
decoh_alpha=0.0 ! parameter for decoherence correction
decoh=.false. ! parameter for decoherence correction
popthr=0.0

/
Expand Down
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