add json output for tblite

Signed-off-by: albert <[email protected]>

Author: Albkat

src/main/json.F90

@@ -59,13 +59,13 @@
 !    "version": 6.1
 ! }
 module xtb_main_json
+   use xtb_mctc_accuracy, only: wp
    implicit none
 
    private
 
    public :: main_xtb_json, write_json_gfnff_lists
-   public :: main_ptb_json
-
+   public :: main_ptb_json, main_tblite_json
 contains
 
    subroutine main_xtb_json &
@@ -585,7 +585,29 @@ subroutine write_json_gfnff_lists(n, etot, gnorm, topo, neigh, nlist, printTopo)
       call close_file(iunit)
 
    end subroutine write_json_gfnff_lists
-   
+
+    !> wrapper for tblite-PTB JSON output
+   subroutine main_tblite_json &
+      (ijson, calc, energy, gradient, sigma)
+
+#if WITH_TBLITE
+      use tblite_output_ascii
+#endif
+      use xtb_tblite_calculator, only : TTBLiteCalculator
+
+      integer, intent(in) :: ijson 
+      type(TTBLiteCalculator), intent(in) :: calc
+      real(wp), intent(in) :: energy
+      real(wp), intent(in) :: gradient(:,:)
+      real(wp), intent(in) :: sigma(:,:)
+
+#if WITH_TBLITE
+      call json_results(ijson, '  ', energy=energy, gradient=gradient, &
+                     & sigma=sigma, energies=calc%results%energies)
+#endif
+
+   end subroutine main_tblite_json
+
    !> wrapper for tblite-PTB JSON output
    subroutine main_ptb_json &
       (ijson, mol, wfx, calc, sccres, freqres)

src/prog/main.F90

@@ -77,7 +77,7 @@ module xtb_prog_main
    use xtb_xtb_gfn2
    use xtb_main_setup
    use xtb_main_defaults, only: initDefaults
-   use xtb_main_json, only: main_xtb_json, write_json_gfnff_lists
+   use xtb_main_json, only: main_xtb_json, write_json_gfnff_lists, main_ptb_json, main_tblite_json
    use xtb_geoopt
    use xtb_metadynamic
    use xtb_biaspath
@@ -97,8 +97,6 @@ module xtb_prog_main
    use xtb_ptb_calculator, only: TPTBCalculator
    use xtb_solv_cpx, only: TCpcmx
    use xtb_dipro, only: get_jab, jab_input
-   !> PTB related modules
-   use xtb_main_json, only: main_ptb_json
 
    implicit none
    private
@@ -1020,32 +1018,39 @@ subroutine xtbMain(env, argParser)
       end if
 
       if (set%pr_json) then
-         select type (calc)
+         select type (calc)         
          type is (TxTBCalculator)
             call open_file(ich, 'xtbout.json', 'w')
             call main_xtb_json(ich, &
                                mol, chk%wfn, calc%basis, res, fres)
             call close_file(ich)
+
+         type is (TTBLiteCalculator)
+            call open_file(ich, 'tblite.json', 'w')
+            call main_tblite_json(ich, &
+                               calc, etot, g, sigma)
+            call close_file(ich)
+
          type is (TPTBCalculator)
             call open_file(ich, 'xtbout.json', 'w')
             call main_ptb_json(ich, &
                                mol, chk%wfn, calc, res, fres)
             call close_file(ich)
          end select
       end if
+
       if (printTopo%any()) then
          select type (calc)
          type is (TGFFCalculator)
             call write_json_gfnff_lists(mol%n, res%e_total, res%gnorm, calc%topo, calc%neigh, chk%nlist, printTopo)
          end select
       end if
-      if ((set%runtyp == p_run_opt) .or. (set%runtyp == p_run_ohess) .or. &
-          (set%runtyp == p_run_omd) .or. (set%runtyp == p_run_screen) .or. &
-          (set%runtyp == p_run_metaopt) .or. (set%runtyp == p_run_bhess)) then
+
+      if ( anyopt .or. (set%runtyp == p_run_bhess) ) then
          call main_geometry(iprop, mol)
       end if
 
-      if ((set%runtyp == p_run_hess) .or. (set%runtyp == p_run_ohess) .or. (set%runtyp == p_run_bhess)) then
+      if (anyhess) then
          call generic_header(iprop, 'Frequency Printout', 49, 10)
          call main_freq(iprop, mol, chk%wfn, fres)
       end if
@@ -1058,9 +1063,7 @@ subroutine xtbMain(env, argParser)
          end if
       end if
 
-      if ((set%runtyp == p_run_opt) .or. (set%runtyp == p_run_ohess) .or. &
-          (set%runtyp == p_run_omd) .or. (set%runtyp == p_run_screen) .or. &
-          (set%runtyp == p_run_metaopt) .or. (set%runtyp == p_run_bhess)) then
+      if ( anyopt .or. (set%runtyp == p_run_bhess) ) then
          call generateFileName(tmpname, 'xtbopt', extension, mol%ftype)
          write (env%unit, '(/,a,1x,a,/)') &
             "optimized geometry written to:", tmpname

src/tblite/calculator.F90

@@ -40,6 +40,7 @@ module xtb_tblite_calculator
    use tblite_xtb_ipea1, only : new_ipea1_calculator, export_ipea1_param
    use tblite_xtb_singlepoint, only : xtb_singlepoint
    use tblite_data_spin, only : get_spin_constant
+   use tblite_results, only : results_type
 #endif
    use xtb_mctc_accuracy, only : wp
    use xtb_type_calculator, only : TCalculator
@@ -89,6 +90,8 @@ module xtb_tblite_calculator
       type(xtb_calculator) :: tblite
       !> Perform a spin-polarized calculation
       logical :: spin_polarized = .false.
+      !> results
+      type(results_type) :: results
 #endif
    contains
       !> Perform calculator for a singlepoint
@@ -284,7 +287,7 @@ subroutine singlepoint(self, env, mol, chk, printlevel, restart, &
    call get_qat_from_qsh(self%tblite%bas, chk%tblite%qsh, chk%tblite%qat)
 
    call xtb_singlepoint(ctx, struc, self%tblite, chk%tblite, self%accuracy, &
-      & energy, gradient, sigma, printlevel)
+      & energy, gradient, sigma, printlevel,self%results)
    if (ctx%failed()) then
       do while(ctx%failed())
          call ctx%get_error(error)