refactor geometry optimization (part 1) (#947)

* ref main/optimization Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> * ref geometry_optimization Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> --------- Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
grimme-lab · Jan 24, 2024 · 10de8e0 · 10de8e0
1 parent cec1c66
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diff --git a/src/geoopt_driver.f90 b/src/geoopt_driver.f90
@@ -18,66 +18,81 @@
 module xtb_geoopt
 contains
 
+!> wrapper for relaxation engines
+!> more info: https://xtb-docs.readthedocs.io/en/latest/optimization.html 
 subroutine geometry_optimization &
       &   (env,mol,wfn,calc,egap,et,maxiter,maxcycle_in,etot,g,sigma, &
       &    tight,pr,initial_sp,fail)
+
    use xtb_mctc_accuracy, only : wp
    use xtb_mctc_io, only : stdout
-
    use xtb_type_molecule
    use xtb_type_restart
    use xtb_type_calculator
    use xtb_type_data
-
    use xtb_optimizer
    use xtb_relaxation_engine
    use xtb_single
-
    use xtb_setparam
 
-   ! Declaration section
    implicit none
 
    character(len=*), parameter :: source = 'xtb_geoopt'
 
-   !> Dummy-argument list
+   !> instace of polymorphic calculatior
    class(TCalculator), intent(inout) :: calc
-      !! instance of calculatior
+
+   !> calculation environment
    type(TEnvironment), intent(inout) :: env
-      !! calculation environment
+
+   !> molecular data information
    type(TMolecule), intent(inout) :: mol
-      !! molecular information
+
+   !> wavefunction
    type(TRestart),intent(inout) :: wfn
-      !! wavefunction
+
+   !> optimization level
    integer, intent(in)    :: tight
-      !! optimization level
+
+   !> max number of SCC cycles
    integer, intent(in)    :: maxiter
-      !! max number of SCC cycles
+
+   !> max number of optimization cycles
    integer, intent(in)    :: maxcycle_in
-      !! max number of optimization cycles
+
+   !> total energy
    real(wp),intent(inout) :: etot
-      !! total energy
+
+   !> electronic temperature 
    real(wp),intent(in)    :: et
-      !! electronic temprature 
+
+   !> HOMO-LUMO gap
    real(wp),intent(inout) :: egap
-      !! HOMO-LUMO gap
+
+   !> gradients
    real(wp),intent(inout) :: g(3,mol%n)
-      !! gradients
+
+   !> strain derivatives
    real(wp),intent(inout) :: sigma(3,3)
-      !! strain derivatives
+
+   !> internal printlevel 
    logical, intent(in)    :: pr
-      !! printlevel 
+
+   !> optimization convergence
    logical, intent(out)   :: fail
-      !! true->  optimization not converged
+
+   !> perform initial single point 
    logical, intent(in)    :: initial_sp
-      !! true->  perform initial single point 
 
-   !> Local variables
    type(scc_results) :: res
    logical :: final_sp, exitRun
    integer :: printlevel
    integer :: ilog
 
+!----------------!
+! Initialization !
+!----------------!
+
    final_sp = pr
 
    if (pr) then
@@ -88,10 +103,9 @@ subroutine geometry_optimization &
       printlevel = 0
    endif
 
-   !> create optimization log file
+   ! create/open optimization log !
    if (.not.allocated(set%opt_logfile)) then
       call open_file(ilog,'xtbopt.log','w')
-      !! default
    else
       if (set%opt_logfile == '-') then
          ilog = stdout
@@ -102,36 +116,46 @@ subroutine geometry_optimization &
       endif
    endif
 
+   ! create ONIOM optimization logs for low & high methods ! 
    if (set%oniom_settings%logs) then
       call open_file(set%oniom_settings%ilog1,"low.inner_region.log",'w')
       call open_file(set%oniom_settings%ilog2,"high.inner_region.log",'w')
    endif
 
-   call mol%update
-      !! update interatomic and minimum image(periodic) distances 
+   call mol%update ! update interatomic and minimum image (periodic) distances 
+
+!-------------!
+! Calculation !
+!-------------!
 
    if (initial_sp)  call singlepoint &
          &(env,mol,wfn,calc, &
          & egap,et,maxiter,printlevel-1,.false.,.false.,1.0_wp,etot,g,sigma,res)
 
-   !> actual calculation
    select case(set%opt_engine)
-   case(p_engine_rf)
+   case(p_engine_rf) ! ANCopt !
       call ancopt &
          &(env,ilog,mol,wfn,calc, &
          & egap,et,maxiter,maxcycle_in,etot,g,sigma,tight,pr,fail)
-      final_sp = .true.
-         !! required since ANCopt might perform an untracked displacement
+      final_sp = .true. ! required since ANCopt might perform an untracked displacement 
+
    case(p_engine_lbfgs)
-      call l_ancopt &
+      call l_ancopt & ! L-ANCopt !
          &(env,ilog,mol,wfn,calc, &
          & tight,maxcycle_in,etot,egap,g,sigma,printlevel,fail)
+
    case(p_engine_inertial)
-      call fire &
+      call fire & ! FIRE !
          &(env,ilog,mol,wfn,calc, &
          & tight,maxcycle_in,etot,egap,g,sigma,printlevel,fail)
+
    end select
-
+
+!-----------------!
+! Post-processing !
+!-----------------!
+
+   ! check convergence !
    if (pr) then
       if (fail) then
          call touch_file('NOT_CONVERGED')
@@ -141,14 +165,14 @@ subroutine geometry_optimization &
       endif
    end if
 
-   call env%check(exitRun)
-      !! check if any errors occur
+   call env%check(exitRun) ! error check 
 
    if (exitRun) then
       call env%rescue("Trying to recover from failed geometry optimization", source)
       fail = .true.
    end if
 
+   ! print fine details of optimized geometry !
    if (pr.and.set%pr_finalstruct) then
       write(env%unit,'(''================'')')
       write(env%unit,*) 'final structure:'
@@ -157,17 +181,18 @@ subroutine geometry_optimization &
    endif
    if (pr.and.set%pr_geosum) call geosum(mol%n,mol%at,mol%xyz)
 
-   !> usually final SP is performed for all three engines
+   ! final SP (usually for all engines) !
    if (final_sp) then
       if (pr) call generic_header(env%unit,'Final Singlepoint',49,10)
       call singlepoint &
          &(env,mol,wfn,calc, &
          & egap,et,maxiter,printlevel,.false.,.false.,1.0_wp,etot,g,sigma,res)
    endif
 
-   if (ilog .ne.stdout) call close_file(ilog)
-      !! close log file if it is not printed out on stdout
+   ! close log file !
+   if (ilog.ne.stdout) call close_file(ilog)
 
+   ! close ONIOM optlogs !
    if (set%oniom_settings%logs) then
       call close_file(set%oniom_settings%ilog1)
       call close_file(set%oniom_settings%ilog2)

diff --git a/src/optimizer.f90 b/src/optimizer.f90
@@ -202,7 +202,9 @@ subroutine ancopt(env,ilog,mol,chk,calc, &
    character(len=*),parameter :: chrfmt = &
       '(10x,":",3x,a,a18,      10x,":")'
 
-
+   ! Print ANCopt header !
+   call ancopt_header(env%unit,set%veryverbose)
+
    if(mol%n.eq.1) return
       !! do not optimize for 1 molecule
    if (profile) call timer%new(8,.false.)

diff --git a/src/prog/main.F90 b/src/prog/main.F90
@@ -690,33 +690,29 @@ subroutine xtbMain(env, argParser)
    endif
 
 
-   ! ------------------------------------------------------------------------
-   !> Geometry optimization(ANCopt,L_ANCopt,FIRE)   
-   ! ------------------------------------------------------------------------
-   if ((set%runtyp.eq.p_run_opt).or.(set%runtyp.eq.p_run_ohess).or. &
-      &   (set%runtyp.eq.p_run_omd).or.(set%runtyp.eq.p_run_screen).or. &
-      &   (set%runtyp.eq.p_run_metaopt)) then
+!---------------------------------------------!
+! Geometry optimization(ANCopt,L_ANCopt,FIRE) !   
+!---------------------------------------------!
+   if (anyopt) then
 
-      if (set%opt_engine.eq.p_engine_rf) &
-         call ancopt_header(env%unit,set%veryverbose)
-         !! Print ANCopt header
-
+      ! start optimization timer !
       call start_timing(3)
-         !! the system_clock and cpu_time calls for the optimization start
 
+      ! calculation !
       call geometry_optimization &
          &     (env, mol,chk,calc, &
          &      egap,set%etemp,set%maxscciter,set%optset%maxoptcycle,etot,g,sigma,set%optset%optlev,.true.,.false.,murks)
-         !! Optimization
 
-      !> write results
+      ! save results !
       res%e_total = etot
       res%gnorm = norm2(g)
+
+      ! constrained optimization !
       if (nscan.gt.0) then
          call relaxed_scan(env,mol,chk,calc)
       endif
 
-      !> if geo opt fails -> xtblast file
+      ! in case of failure cretae xtblast geometry !
       if (murks) then
          call generateFileName(tmpname, 'xtblast', extension, mol%ftype)
          write(env%unit,'(/,a,1x,a,/)') &
@@ -727,8 +723,9 @@ subroutine xtbMain(env, argParser)
          call env%terminate("Geometry optimization failed")
       end if
 
+      ! stop optimization timer !
       call stop_timing(3) 
-         !! the system_clock and cpu_time calls for the optimization end
+
   endif