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refactor geometry optimization (part 1) #947

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Jan 24, 2024
Merged

refactor geometry optimization (part 1) #947

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1c1e699
refactor main/optimization
Albkat Dec 5, 2023
116f1e8
ref geometry_optimization
Albkat Jan 23, 2024
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99 changes: 62 additions & 37 deletions src/geoopt_driver.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand All @@ -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
Expand All @@ -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')
Expand All @@ -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:'
Expand All @@ -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)
Expand Down
4 changes: 3 additions & 1 deletion src/optimizer.f90
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Expand Up @@ -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.)
Expand Down
27 changes: 12 additions & 15 deletions src/prog/main.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -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,/)') &
Expand All @@ -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


Expand Down
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