extend --uhf keyword (grimme-lab#1368)

* extend --uhf keyword

Signed-off-by: Christian Selzer <cselzer@uni-bonn.de>

* fix typo

Signed-off-by: Christian Selzer <cselzer@uni-bonn.de>

---------

Signed-off-by: Christian Selzer <cselzer@uni-bonn.de>
Co-authored-by: Christian Selzer <cselzer@uni-bonn.de>
Signed-off-by: lmseidler <seidler118@gmail.com>

Author: 2 people

src/oniom.f90

@@ -292,12 +292,17 @@ subroutine singlepoint(self, env, mol, chk, printlevel, restart, energy, gradien
    ! define inner region charge !
    inner_mol%chrg = real(set%oniom_settings%innerchrg)
 
+   ! define inner region unpaired electrons
+   inner_mol%uhf = set%oniom_settings%innerspin
+
    ! --cut flag termination !
    if (set%oniom_settings%cut_inner) then
 
       write(env%unit,'(a)')
       write(env%unit,'(2x,72("-"))')
       write(env%unit,'(2x,"|",24x,a,1x,i0,22x,"|")') "INNER REGION CHARGE = ", nint(inner_mol%chrg)
+      write(env%unit, '(2x,"|",24x,a,1x,i0,10x,"|")') "INNER REGION UNPAIRED ELECTRONS = ", inner_mol%uhf
+      write(env%unit, '(2x,"|",24x,a,1x,i0,10x,"|")') "WHOLE REGION UNPAIRED ELECTRONS = ", mol%uhf
       write(env%unit,'(2x,72("-"))')
       write(env%unit,'(a)')
       call terminate(0)

src/prog/main.F90

@@ -694,7 +694,9 @@ subroutine xtbMain(env, argParser)
          if (.not. set%oniom_settings%fixed_chrgs) then
             set%oniom_settings%innerchrg = calculateCharge(calc, env, mol, chk)
          end if
-
+         if (.not. set%oniom_settings%fixed_spin) then
+            set%oniom_settings%innerspin = mol%uhf
+         end if
       end select
       !-------------------------------------------------------------------------
       !> DIPRO calculation of coupling integrals for dimers

src/set_module.f90

@@ -1201,18 +1201,43 @@ end subroutine set_chrg
 
 
 subroutine set_spin(env,val)
+
    implicit none
+
    character(len=*), parameter :: source = 'set_spin'
+
    type(TEnvironment), intent(inout) :: env
+
    character(len=*),intent(in) :: val
+
    integer  :: err
    integer  :: idum
+   integer :: ind, idum1, idum2
    logical,save :: set1 = .true.
+
    if (set1) then
-      if (getValue(env,val,idum)) then
-         set%nalphabeta = idum
-      else
-         call env%error('Spin could not be read from your argument',source)
+
+      ind = index(val,":")
+
+      if (ind.ne.0) then
+         if ( getValue(env, val(:ind-1), idum1)  .and. &
+            & getValue(env, val(ind+1:), idum2)) then
+            set%oniom_settings%fixed_spin = .true.
+            set%oniom_settings%innerspin = idum1
+            set%nalphabeta = idum2
+         else
+            call env%error('Spin could not be read from your argument', source)
+            
+         end if
+
+      ! conventional
+      else 
+
+         if (getValue(env,val,idum)) then
+            set%nalphabeta = idum
+         else
+            call env%error('Spin could not be read from your argument',source)
+         endif
       endif
    endif
    set1 = .false.

src/setparam.f90

@@ -106,6 +106,9 @@ module xtb_setparam
 
       !> inner region charge
       integer  :: innerchrg
+
+      !> explicit charges (inner:outer)
+      logical :: fixed_chrgs= .false.
 
       !> cut high order(>1) covalent bonds
       logical :: ignore_topo = .false.
@@ -116,8 +119,11 @@ module xtb_setparam
       !> dummy execution to check inner region geo and chrg
       logical :: cut_inner = .false.
 
-      !> explicite charges (inner:outer)
-      logical :: fixed_chrgs= .false.
+      !> explicit spin (inner:outer)
+      logical :: fixed_spin = .false.
+
+      !> inner region spin
+      integer :: innerspin
 
       !> mute external output (ORCA,TURBOMOLE)
       logical :: silent = .false.