make xtb compilable with latest tblite commit (6b7ee4e)

Signed-off-by: Marcel Mueller <marcel.mueller@thch.uni-bonn.de>

src/dipro.F90

@@ -130,6 +130,10 @@ subroutine get_jab(env, tblite, mol, fragment, dipro)
 !=========================set up calculator===========================================   
 
    call get_calculator(xcalc, struc, tblite%method, error)  
+   if (allocated(error)) then
+      call env%error(error%message, source)
+      return
+   end if
    call new_wavefunction(wfn, struc%nat, xcalc%bas%nsh, xcalc%bas%nao, & 
       & 1, set%etemp * ktoau)
    wfn%nspin=1
@@ -258,6 +262,10 @@ subroutine get_jab(env, tblite, mol, fragment, dipro)
       write(*,'(A,I2)') "unpaired e- of fragment : ", mfrag(ifr)%uhf
 
       call get_calculator(fcalc(ifr), mfrag(ifr), tblite%method, error)
+      if (allocated(error)) then
+         call env%error(error%message, source)
+         return
+      end if
       !> mol%charge is updated automatically from wfn by tblite library 
       call new_wavefunction(wfx(ifr), mfrag(ifr)%nat, fcalc(ifr)%bas%nsh, fcalc(ifr)%bas%nao, &
          & 1, set%etemp * ktoau)

src/dipro/xtb.F90

@@ -50,11 +50,11 @@ subroutine get_calculator(xcalc, mol, method, error)
       call fatal_error(error, "Unknown method '"//method//"' requested")
 !      error stop
    case("gfn2")
-      call new_gfn2_calculator(xcalc, mol)
+      call new_gfn2_calculator(xcalc, mol, error)
    case("gfn1")
-      call new_gfn1_calculator(xcalc, mol)
+      call new_gfn1_calculator(xcalc, mol, error)
    case("ipea1")
-      call new_ipea1_calculator(xcalc, mol)
+      call new_ipea1_calculator(xcalc, mol, error)
    end select
 end subroutine get_calculator
 #endif

src/tblite/calculator.F90

@@ -150,16 +150,16 @@ subroutine newTBLiteCalculator(env, mol, calc, input)
       case default
          call fatal_error(error, "Unknown method '"//method//"' requested")
       case("gfn2")
-         call new_gfn2_calculator(calc%tblite, struc)
+         call new_gfn2_calculator(calc%tblite, struc, error)
       case("gfn1")
-         call new_gfn1_calculator(calc%tblite, struc)
+         call new_gfn1_calculator(calc%tblite, struc, error)
       case("ipea1")
-         call new_ipea1_calculator(calc%tblite, struc)
+         call new_ipea1_calculator(calc%tblite, struc, error)
       case("ceh")
          calc%guess = method
          calc%nspin = 1
-         calc%etemp = 5000.0_wp * kt
-         call new_ceh_calculator(calc%tblite, struc)
+         calc%etemp = 5000.0_wp * kt ! MM (20240731): TODO: Update this value when CEH-2.0.0 is released
+         call new_ceh_calculator(calc%tblite, struc, error)
       end select
    end if
    if (allocated(error)) then
@@ -244,7 +244,7 @@ subroutine newTBLiteWavefunction(env, mol, calc, chk)
          block 
             use tblite_context, only : context_type, context_terminal
             use tblite_context_terminal, only : escape
-            use tblite_ceh_singlepoint, only : ceh_guess
+            use tblite_ceh_singlepoint, only : ceh_singlepoint
             use tblite_lapack_solver, only : lapack_solver 
             use tblite_lapack_solver, only : lapack_algorithm
             type(context_type) :: ctx
@@ -255,7 +255,7 @@ subroutine newTBLiteWavefunction(env, mol, calc, chk)
             write (env%unit, '(1x,a)') escape(ctx%terminal%cyan) // "Calculation of CEH charges" // &
                & escape(ctx%terminal%reset)
 
-            call ceh_guess(ctx, calc%tblite, struc, error, wfn, calc%accuracy, 1)
+            call ceh_singlepoint(ctx, calc%tblite, struc, error, wfn, calc%accuracy, 1)
          end block
       end select
    end associate

subprojects/mstore.wrap

@@ -1,4 +1,4 @@
 [wrap-git]
 directory = mstore
 url = https://github.com/grimme-lab/mstore
-revision = v0.2.0
+revision = v0.3.0