updated CH3OH

Trovemaster · May 18, 2024 · ac41997 · ac41997
1 parent 2f56831
commit ac41997
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Showing 3 changed files with 8 additions and 3 deletions.
diff --git a/accuracy.f90 b/accuracy.f90
@@ -4,7 +4,7 @@ module accuracy
   public sik, ik, hik, rk, ark, out, inp, safe_max,safe_min,max_exp, pi, twopi, cl, wl
   public accuracyInitialize
   public planck,avogno,vellgt,boltz,bohr
-  public epsil,small_,sqrt2,sqrt3,rad,fititermax,small_a
+  public epsil,small_,sqrt2,sqrt3,rad,fititermax,small_a,hartree
   !
   integer, parameter :: sik         = selected_int_kind(4)       ! Small integers
   integer, parameter :: ik          = selected_int_kind(8)       ! "Normal" integers. This must map on
@@ -25,6 +25,7 @@ module accuracy
   real(drk), parameter :: vellgt     =  2.99792458E+10            ! Speed of light constant
   real(drk), parameter :: boltz      =  1.380658E-16              ! Boltzmann constant
   real(drk), parameter :: bohr       =  0.529177249               ! a.u.
+  real(drk), parameter :: hartree    =  219474.6313708_rk         ! hartree in cm-1
 
   real(rk)           :: safe_max                                 ! Largest number we want to work with
   real(rk)           :: safe_min                                 ! Smalles number we want to work with

diff --git a/inputs/CH3OH/CH3OH_Bowman_01.inp b/inputs/CH3OH/CH3OH_Bowman_01.inp
@@ -113,6 +113,7 @@ POT_TYPE  user
 COEFF  list  (powers or list) 
 m                      3250
 mr                       22
+V0             -115.562384961004
 f1             -262.9576538
 f2              4806.102732
 f3              74.96809319

diff --git a/pot_CH3OH_Bowman.f90 b/pot_CH3OH_Bowman.f90
@@ -62,11 +62,12 @@ function MLpoten(ncoords,natoms,local,xyz,force) result(f)
    real(ark),intent(in)   ::  local(ncoords)
    real(ark),intent(in)   ::  xyz(natoms,3)
    real(ark),intent(in)   ::  force(:)
-   real(ark)              ::  f,xyz_user(3,natoms)
+   real(ark)              ::  f,xyz_user(3,natoms),V0
    integer(ik) :: m,mr,N
    !
    m  = int(force(1),ik)
    mr = int(force(2),ik)
+   V0 = force(3)
    !
    N = size(force(:))
    ! 
@@ -81,7 +82,9 @@ function MLpoten(ncoords,natoms,local,xyz,force) result(f)
    !
    xyz_user = xyz_user/bohr
    !
-   call potshell(force(3:N),m,mr,xyz_user,f)
+   call potshell(force(4:N),m,mr,xyz_user,f)
+   !
+   f = (f-V0)/hartree
    !
  end function MLpoten