Changing mom_adjust to velocity_rescaling

sample_inputs/input.in.sh

@@ -23,7 +23,7 @@ inose=0,		! NVE ensemble (thermostat turned OFF)
 istate_init=2,		! initial electronic state (1 is ground state)
 nstate=3,		! number of electronic states
 couplings='analytic',	! non-adiabatic coupling terms 'analytic', 'baeck-an', 'none'
-mom_adjust='nac'        ! momentum adjustment along either 'nac' or 'velocity'
+velocity_rescaling='nac_then_velocity'        ! momentum adjustment along either 'nac_then_velocity' or 'velocity'
 deltaE=2.0,		! maximum energy difference (eV) between states for which we calculate NA coupling
 PopThr=0.001,           ! minimum population of either state, for which we compute NA coupling
 EnergyDifThr=0.50,      ! maximum energy difference between two consecutive steps

src/surfacehop.F90

@@ -45,12 +45,11 @@ module mod_sh
    integer :: nohop = 0
 
    ! How to adjust velocity after hop:
-   ! mom_adjust = 'nac'       (adjmom=0) - Adjust velocity along the NAC vector (default)
-   ! mom_adjust = 'velocity'  (adjmom=1) - Simple velocity rescale
-   ! NOTE: Simple v-rescale is invoked as a fallback
-   ! if there is not enough momentum along the NAC vector.
+   ! velocity_rescaling = 'nac_then_velocity' (adjmom=0) - Adjust velocity along the NAC vector, if not possible,
+   ! try the velocity vector (default)
+   ! velocity_rescaling = 'velocity'  (adjmom=1) - Rescale along the velocity vector
    integer :: adjmom = 0 ! for working within the code
-   character(len=50) :: mom_adjust = 'nac' ! for reading the input file
+   character(len=50) :: velocity_rescaling = 'nac_then_velocity' ! for reading the input file
    ! 1 - Reverse momentum direction after frustrated hop
    integer :: revmom = 0
 
@@ -100,7 +99,7 @@ module mod_sh
    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, mom_adjust, revmom, &
+      nac_accu1, nac_accu2, popsumthr, energydifthr, energydriftthr, velocity_rescaling, revmom, &
       dE_S0S1_thr, correct_decoherence
    save
 
@@ -259,23 +258,24 @@ subroutine check_sh_parameters()
          error = .true.
       end select
 
-      ! converting input 'mom_adjust' into inac which is used in the code
-      select case (mom_adjust)
-      case ('nac')
+      ! converting input 'velocity_rescaling' into inac which is used in the code
+      select case (velocity_rescaling)
+      case ('nac_then_velocity')
          adjmom = 0
          write (stdout, '(A)') 'Rescaling velocity along the NAC vector after hop.'
+         write (stdout, '(A)') 'If there is not enough energy, try rescaling along the velocity vector.'
       case ('velocity')
          adjmom = 1
          write (stdout, '(A)') 'Rescaling velocity along the momentum vector after hop.'
       case default
-         write (stderr, '(A)') 'Parameter "mom_adjust" must be "nac" or "velocity".'
+         write (stderr, '(A)') 'Parameter "velocity_rescaling" must be "nac_then_velocity" or "velocity".'
          error = .true.
       end select
 
       if (adjmom == 0 .and. inac == 1) then
-         write (stderr, '(A)') 'Combination of adjmom=0 and couplings="baeck-an" is not possible.'
+         write (stderr, '(A)') 'Combination of velocity_rescaling="nac_then_velocity" and couplings="baeck-an" is not possible.'
          write (stderr, '(A)') 'Velocity cannot be rescaled along NAC when using Baeck-An.'
-         write (stderr, '(A)') 'Change adjmom=1 to rescale along momentum vector.'
+         write (stderr, '(A)') 'Change velocity_rescaling="velocity" to rescale along the velocity vector.'
          error = .true.
       end if
 

tests/INIT/input.in.sh

@@ -15,7 +15,7 @@ inose=0,
 nstate=100
 istate_init=101
 integ='invalid'
-mom_adjust='nac'
+velocity_rescaling='nac_then_velocity'        ! momentum adjustment along either 'nac_then_velocity' or 'velocity'
 couplings='baeck-an'
 nac_accu1=7
 nac_accu2=8

tests/SH_BAECK-AN/input.in

@@ -29,7 +29,7 @@ PopThr=0.00001,         ! minimum population of either state, for which we compu
 EnergyDifThr=0.01,      ! maximum energy difference between two consecutive steps
 EnergyDriftThr=0.01,    ! maximum energy drift from initial total energy
 couplings='baeck-an'
-mom_adjust='velocity'
+velocity_rescaling='velocity'
 /
 
 &system

tests/SH_FRUSTRATED/input.in

@@ -21,7 +21,7 @@ inose=0,
 /
 
 &sh
-mom_adjust='nac'
+velocity_rescaling='nac_then_velocity'        ! momentum adjustment along either 'nac_then_velocity' or 'velocity'
 revmom=1,               ! Reverse momentum after frustrated hop
 istate_init=2,		! initial electronic state
 nstate=3,		! number of electronic states

tests/SH_FRUSTRATED/input.in2

@@ -21,7 +21,7 @@ inose=0,
 /
 
 &sh
-mom_adjust='nac'
+velocity_rescaling='nac_then_velocity'        ! momentum adjustment along either 'nac_then_velocity' or 'velocity'
 istate_init=3,		! initial electronic state
 nstate=3,		! number of electronic states
 substep=100,		! number of substeps for solving ESCH

tests/SH_SIMPLE_RESCALE/input.in

@@ -21,7 +21,7 @@ inose=0,
 /
 
 &sh
-mom_adjust='velocity'
+velocity_rescaling='velocity'
 istate_init=3,		! initial electronic state
 nstate=3,		! number of electronic states
 substep=100,		! number of substeps for solving ESCH

tests/SH_SIMPLE_RESCALE/input.in2

@@ -21,7 +21,7 @@ inose=0,
 /
 
 &sh
-mom_adjust='velocity'
+velocity_rescaling='velocity'
 istate_init=3,		! initial electronic state
 nstate=3,		! number of electronic states
 substep=100,		! number of substeps for solving ESCH