Inclusion of approximate electrostatics based on the electronegativit…

…y weighted CN as charges. Incorporation of calculator error handling. Update of the parameters and tests to the second version of CEH.

app/cli.f90

@@ -75,7 +75,7 @@ module tblite_cli
       !> Electronic temperature
       real(wp) :: etemp = 300.0_wp
       !> Electronic temperature for the guess (currently only CEH)
-      real(wp) :: etemp_guess = 5000.0_wp
+      real(wp) :: etemp_guess = 4000.0_wp
       !> Electric field
       real(wp), allocatable :: efield(:)
       !> Spin polarization
@@ -107,7 +107,7 @@ module tblite_cli
       !> File for output of JSON dump
       character(len=:), allocatable :: json_output
       !> Electronic temperature for the guess (currently only CEH)
-      real(wp) :: etemp_guess = 5000.0_wp
+      real(wp) :: etemp_guess = 4000.0_wp
       !> Electric field
       real(wp), allocatable :: efield(:)
       !> Algorithm for electronic solver

app/driver_guess.f90

@@ -115,7 +115,7 @@ subroutine guess_main(config, error)
       method = "ceh"
       if (allocated(config%method)) method = config%method
       if (method == "ceh") then
-         call new_ceh_calculator(calc_ceh, mol)
+         call new_ceh_calculator(calc_ceh, mol, error)
          call new_wavefunction(wfn_ceh, mol%nat, calc_ceh%bas%nsh, calc_ceh%bas%nao, 1, config%etemp_guess * kt)
       end if
 

app/driver_run.f90

@@ -142,11 +142,11 @@ subroutine run_main(config, error)
       case default
          call fatal_error(error, "Unknown method '"//method//"' requested")
       case("gfn2")
-         call new_gfn2_calculator(calc, mol)
+         call new_gfn2_calculator(calc, mol, error)
       case("gfn1")
-         call new_gfn1_calculator(calc, mol)
+         call new_gfn1_calculator(calc, mol, error)
       case("ipea1")
-         call new_ipea1_calculator(calc, mol)
+         call new_ipea1_calculator(calc, mol, error)
       end select
    end if
    if (allocated(error)) return
@@ -156,13 +156,14 @@ subroutine run_main(config, error)
    call new_wavefunction(wfn, mol%nat, calc%bas%nsh, calc%bas%nao, nspin, config%etemp * kt)
 
    if (config%guess == "ceh") then
-      call new_ceh_calculator(calc_ceh, mol)
+      call new_ceh_calculator(calc_ceh, mol, error)
       call new_wavefunction(wfn_ceh, mol%nat, calc_ceh%bas%nsh, calc_ceh%bas%nao, 1, config%etemp_guess * kt)
       if (config%grad) then
          call ctx%message("WARNING: CEH gradient not yet implemented. Stopping.")
          return
       end if
    end if
+   if (allocated(error)) return
 
    if (allocated(config%efield)) then
       block

src/tblite/api/calculator.f90

@@ -88,6 +88,7 @@ function new_gfn2_calculator_api(vctx, vmol) result(vcalc) &
    type(vp_structure), pointer :: mol
    type(c_ptr) :: vcalc
    type(vp_calculator), pointer :: calc
+   type(error_type), allocatable :: error
 
    if (debug) print '("[Info]", 1x, a)', "new_gfn2_calculator"
 
@@ -99,8 +100,14 @@ function new_gfn2_calculator_api(vctx, vmol) result(vcalc) &
    call c_f_pointer(vmol, mol)
 
    allocate(calc)
-   call new_gfn2_calculator(calc%ptr, mol%ptr)
-   vcalc = c_loc(calc)
+   call new_gfn2_calculator(calc%ptr, mol%ptr, error)
+   if (allocated(error)) then
+      deallocate(calc)
+      call ctx%ptr%set_error(error)
+      return
+   else
+      vcalc = c_loc(calc)
+   end if
 
 end function new_gfn2_calculator_api
 
@@ -113,6 +120,7 @@ function new_ipea1_calculator_api(vctx, vmol) result(vcalc) &
    type(vp_structure), pointer :: mol
    type(c_ptr) :: vcalc
    type(vp_calculator), pointer :: calc
+   type(error_type), allocatable :: error
 
    if (debug) print '("[Info]", 1x, a)', "new_ipea1_calculator"
 
@@ -124,8 +132,14 @@ function new_ipea1_calculator_api(vctx, vmol) result(vcalc) &
    call c_f_pointer(vmol, mol)
 
    allocate(calc)
-   call new_ipea1_calculator(calc%ptr, mol%ptr)
-   vcalc = c_loc(calc)
+   call new_ipea1_calculator(calc%ptr, mol%ptr, error)
+   if (allocated(error)) then
+      deallocate(calc)
+      call ctx%ptr%set_error(error)
+      return
+   else
+      vcalc = c_loc(calc)
+   end if
 
 end function new_ipea1_calculator_api
 
@@ -138,6 +152,7 @@ function new_gfn1_calculator_api(vctx, vmol) result(vcalc) &
    type(vp_structure), pointer :: mol
    type(c_ptr) :: vcalc
    type(vp_calculator), pointer :: calc
+   type(error_type), allocatable :: error
 
    if (debug) print '("[Info]", 1x, a)', "new_gfn1_calculator"
 
@@ -149,8 +164,14 @@ function new_gfn1_calculator_api(vctx, vmol) result(vcalc) &
    call c_f_pointer(vmol, mol)
 
    allocate(calc)
-   call new_gfn1_calculator(calc%ptr, mol%ptr)
-   vcalc = c_loc(calc)
+   call new_gfn1_calculator(calc%ptr, mol%ptr, error)
+   if (allocated(error)) then
+      deallocate(calc)
+      call ctx%ptr%set_error(error)
+      return
+   else
+      vcalc = c_loc(calc)
+   end if
 
 end function new_gfn1_calculator_api
 
@@ -184,6 +205,8 @@ function new_xtb_calculator_api(vctx, vmol, vparam) result(vcalc) &
    call new_xtb_calculator(calc%ptr, mol%ptr, param%ptr, error)
    if (allocated(error)) then
       deallocate(calc)
+      call ctx%ptr%set_error(error)
+      return
    else
       vcalc = c_loc(calc)
    end if