ONIOM results (#917)

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
grimme-lab · Nov 28, 2023 · ddc8329 · ddc8329
1 parent 26a3403
commit ddc8329
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Showing 3 changed files with 26 additions and 2 deletions.
diff --git a/src/main/property.F90 b/src/main/property.F90
@@ -70,6 +70,29 @@ subroutine write_energy_gff(iunit,sccres,frqres,hess)
    write(iunit,'(11x,49("-"))')
 end subroutine write_energy_gff
 
+subroutine write_energy_oniom(iunit,sccres,frqres,hess)
+   use xtb_type_data
+   implicit none
+   integer, intent(in) :: iunit ! file handle (usually output_unit=6)
+   logical, intent(in) :: hess
+   type(scc_results), intent(in) :: sccres
+   type(freq_results),intent(in) :: frqres
+   character(len=*),parameter :: outfmt = '(10x,"|",1x,a,f18.12,1x,a,1x,"|")'
+
+   write(iunit,'(a)')
+   write(iunit,'(11x,49("-"))')
+   if (hess) then
+      write(iunit,outfmt) "ONIOM TOTAL ENERGY      ", frqres%etot,            "Eh  "
+      write(iunit,outfmt) "ONIOM TOTAL ENTHALPY    ", frqres%etot+frqres%htot,"Eh  "
+      write(iunit,outfmt) "ONIOM TOTAL FREE ENERGY ", frqres%etot+frqres%gtot,"Eh  "
+      write(iunit,outfmt) "ONIOM GRADIENT NORM     ", frqres%gnorm,           "Eh/α"
+   else
+      write(iunit,outfmt) "ONIOM TOTAL ENERGY      ", sccres%e_total,"Eh  "
+      write(iunit,outfmt) "ONIOM GRADIENT NORM     ", sccres%gnorm,  "Eh/α"
+   endif
+   write(iunit,'(11x,49("-"))')
+end subroutine write_energy_oniom
+
 subroutine main_property &
       (iunit,env,mol,wfx,basis,xtbData,res,solvModel,acc)
 

diff --git a/src/prog/main.F90 b/src/prog/main.F90
@@ -958,6 +958,9 @@ subroutine xtbMain(env, argParser)
    type is(TxTBCalculator)
       call write_energy(env%unit,res,fres, &
         & (set%runtyp.eq.p_run_hess).or.(set%runtyp.eq.p_run_ohess).or.(set%runtyp.eq.p_run_bhess))
+   type is(TOniomCalculator)
+      call write_energy_oniom(env%unit,res,fres, &
+         & (set%runtyp.eq.p_run_hess).or.(set%runtyp.eq.p_run_ohess.or.(set%runtyp.eq.p_run_bhess)))
    class default
       call write_energy_gff(env%unit,res,fres, &
         & (set%runtyp.eq.p_run_hess).or.(set%runtyp.eq.p_run_ohess).or.(set%runtyp.eq.p_run_bhess))

diff --git a/src/xtb/calculator.f90 b/src/xtb/calculator.f90
@@ -298,13 +298,11 @@ subroutine singlepoint(self, env, mol, chk, printlevel, restart, &
 
    ! ------------------------------------------------------------------------
    !  fixing of certain atoms
-   !  print*,abs(efix/etot)
    energy = energy + efix
    results%e_total = energy
    results%gnorm = norm2(gradient)
    if (fixset%n.gt.0) then
       do i=1, fixset%n
-         !print*,i,fixset%atoms(i)
          gradient(1:3,fixset%atoms(i))=0
       enddo
    endif