Maintenance of submodules (#328)

src/calculator/tblite_api.F90

@@ -36,7 +36,7 @@ module tblite_api
   use tblite_param, only : param_record
   use tblite_results,only:tblite_resultstype => results_type
   use tblite_wavefunction_mulliken,only:get_molecular_dipole_moment
-  use tblite_ceh_singlepoint,only:ceh_guess
+  use tblite_ceh_singlepoint,only:ceh_singlepoint
   use tblite_ceh_ceh,only:new_ceh_calculator
 #endif
   use wiberg_mayer
@@ -137,19 +137,19 @@ subroutine tblite_setup(mol,chrg,uhf,lvl,etemp,tblite)
     select case (tblite%lvl)
     case (xtblvl%gfn1)
       if (pr) call tblite%ctx%message("tblite> setting up GFN1-xTB calculation")
-      call new_gfn1_calculator(tblite%calc,mctcmol)
+      call new_gfn1_calculator(tblite%calc,mctcmol,error)
     case (xtblvl%gfn2)
       if (pr) call tblite%ctx%message("tblite> setting up GFN2-xTB calculation")
-      call new_gfn2_calculator(tblite%calc,mctcmol)
+      call new_gfn2_calculator(tblite%calc,mctcmol,error)
     case (xtblvl%ipea1)
       if (pr) call tblite%ctx%message("tblite> setting up IPEA1-xTB calculation")
-      call new_ipea1_calculator(tblite%calc,mctcmol)
+      call new_ipea1_calculator(tblite%calc,mctcmol,error)
     case (xtblvl%ceh)
       if (pr) call tblite%ctx%message("tblite> setting up CEH calculation")
-      call new_ceh_calculator(tblite%calc,mctcmol)
+      call new_ceh_calculator(tblite%calc,mctcmol,error)
     case (xtblvl%eeq)
       if (pr) call tblite%ctx%message("tblite> setting up D4 EEQ charges calculation")
-      call new_ceh_calculator(tblite%calc,mctcmol) !> doesn't matter but needs initialization
+      call new_ceh_calculator(tblite%calc,mctcmol,error) !> doesn't matter but needs initialization
     case (xtblvl%param)
       if (pr) call tblite%ctx%message("tblite> setting up xtb calculator from parameter file")
       if(allocated(tblite%paramfile))then
@@ -161,7 +161,7 @@ subroutine tblite_setup(mol,chrg,uhf,lvl,etemp,tblite)
         endif
       else
         if (pr) call tblite%ctx%message("tblite> parameter file does not exist, defaulting to GFN2-xTB")
-        call new_gfn2_calculator(tblite%calc,mctcmol)
+        call new_gfn2_calculator(tblite%calc,mctcmol,error)
       endif
     case default
       call tblite%ctx%message("Error: Unknown method in tblite!")
@@ -318,7 +318,7 @@ subroutine tblite_singlepoint(mol,chrg,uhf,tblite,energy,gradient,iostatus)
      &                    energy,gradient, &
      &                    sigma,verbosity,results=tblite%res)
     case (xtblvl%ceh)
-      call ceh_guess(tblite%ctx,tblite%calc,mctcmol,error,tblite%wfn, &
+      call ceh_singlepoint(tblite%ctx,tblite%calc,mctcmol,tblite%wfn, &
       &              tblite%accuracy,verbosity)
     case(xtblvl%eeq)
       call eeq_guess(mctcmol, tblite%calc, tblite%wfn)

src/cleanup.f90

@@ -52,6 +52,34 @@ end subroutine rmrfw
 !CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
 !C Specific cleanup routines for different parts of the CREST code
 !CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+
+subroutine custom_cleanup(env)
+   use crest_data
+   use iomod
+   implicit none
+   type(systemdata) :: env
+   integer :: i
+   if(.not.env%keepModef)then
+    call rmrfw('METADYN')
+    call rmrfw('NORMMD')
+    call rmrf('MRMSD')
+    call rmrf('TRIALMD')
+    call rmrf('TRIALOPT')
+    call rmrf('MDFILES')
+    call rmrf('OPTIM')
+    call rmrf('PROP')
+    call rmrfw('.cre_')
+    call rmrf('cregen_*.tmp')
+    call rmrf('MDFILES')
+    if(.not.any(env%calc%calcs(:)%pr))then
+      call rmrfw('calculation.level.')
+    endif
+   endif
+   call rmrf('.CHRG .UHF')
+   call rmrf('.history.xyz')
+end subroutine custom_cleanup
+
+
 !-------------------------------------------------------------------------
 ! General cleanup function. Wipes most files that may be written by crest
 !-------------------------------------------------------------------------

src/confparse.f90

@@ -250,20 +250,19 @@ subroutine parseflags(env,arg,nra)
   inquire (file='.CHRG',exist=ex)
   if (any(index(arg,'-chrg') .ne. 0)) ex = .false.
   if (ex) then
-    call rdshort('.CHRG',env%chrg)
-    if (env%chrg .ne. 0) then
-      write (*,'(2x,a,i0)') 'molecular charge read from .CHRG:  ',env%chrg
-    end if
+    write(stdout,*) '**ERROR** CREST will not read .CHRG files following version 3.0.2'
+    write(stdout,*) 'Please use --chrg or the input file specifications.'
+    error stop
   end if
   inquire (file='.UHF',exist=ex)
   if (any(index(arg,'-uhf') .ne. 0)) ex = .false.
   if (ex) then
-    call rdshort('.UHF',env%uhf)
-    if (env%uhf .ne. 0) then
-      write (*,'(2x,a,i0)') 'nα-nβ electrons read from .UHF:  ',env%uhf
-    end if
+    write(stdout,*) '**ERROR** CREST will not read .UHF files following version 3.0.2'
+    write(stdout,*) 'Please use --uhf or the input file specifications.'
+    error stop
   end if
 
+
 !>--- options for constrained conformer sampling
   env%fixfile = 'none selected'