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writing updated coord AND xtbopt.xyz during external driver optimization (including nicer printout) #828

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merged 11 commits into from
Aug 18, 2023
Merged

writing updated coord AND xtbopt.xyz during external driver optimization (including nicer printout) #828

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3576dc5
writing updated coord AND xtbopt.xyz during external driver optimization
marcelmbn Jun 27, 2023
5a7b8e1
resolved formatting error
marcelmbn Jun 27, 2023
28f35ab
removed deprecated 'wrtm' call and included a general structure write…
marcelmbn Jun 27, 2023
d775dab
more detailed printout and default setting of cache variable
marcelmbn Jul 1, 2023
68003b1
Merge remote-tracking branch 'upstream/main'
marcelmbn Aug 15, 2023
7468cc9
Modified convergence condition such that the energy change does not n…
marcelmbn Aug 15, 2023
7a21a68
Merge remote-tracking branch 'upstream/main'
marcelmbn Aug 16, 2023
5f81304
Update src/extern/driver.f90
marcelmbn Aug 17, 2023
753b09f
Merge branch 'grimme-lab:main' into main
marcelmbn Aug 18, 2023
a747e09
more neutral structure file name and guarded printout
marcelmbn Aug 18, 2023
5835bed
Removed debug printout and merged nested if loops
marcelmbn Aug 18, 2023
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18 changes: 16 additions & 2 deletions src/extern/driver.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -17,7 +17,7 @@
module xtb_extern_driver
use xtb_mctc_accuracy, only: wp
use xtb_mctc_io, only: stdout
use xtb_mctc_filetypes, only: fileType
use xtb_mctc_filetypes, only: fileType, generateFileName
use xtb_mctc_symbols, only: toSymbol
use xtb_type_calculator, only: TCalculator
use xtb_type_data, only: scc_results
Expand Down Expand Up @@ -104,6 +104,8 @@ subroutine singlepoint(self, env, mol, chk, printlevel, restart, &
'(9x,"::",1x,a,f23.12,1x,a,1x,"::")'
real(wp) :: xyz_cached(3, mol%n)
integer :: err
character(len=:),allocatable :: extension
character(len=:),allocatable :: tmpname

call mol%update

Expand All @@ -117,11 +119,22 @@ subroutine singlepoint(self, env, mol, chk, printlevel, restart, &
!$omp critical (turbo_lock)
inquire (file='gradient', exist=exist)
if (exist) then
! ### only TM output is supported for now ###
call rdtm(env,mol%n, .true., energy, gradient, xyz_cached)
cache = all(abs(xyz_cached - mol%xyz) < 1.e-10_wp)
end if
if (.not. cache) then
call wrtm(mol%n, mol%at, mol%xyz)
call generateFileName(tmpname, 'xtbopt', extension, mol%ftype)
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We use xtbopt for the final optimized structure, but this routine can be called from a single point or hessian calculation. Better use a more neutral filename here.

write(env%unit,'(/,a,1x,a,/)') &
"updated geometry written to:",tmpname
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This output should be guarded by printlevel > 0

call open_file(ich,tmpname,'w')
if (exist) then
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call writeMolecule(mol, ich, format=mol%ftype, energy=energy, &
& gnorm=norm2(gradient))
else
call writeMolecule(mol, ich, format=mol%ftype)
end if
call close_file(ich)

write (env%unit, '(72("="))')
write (env%unit, '(1x,"*",1x,a)') &
Expand All @@ -135,6 +148,7 @@ subroutine singlepoint(self, env, mol, chk, printlevel, restart, &
end if
write (env%unit, '(72("="))')

! ### only TM output is supported for now ###
call rdtm(env,mol%n, .true., energy, gradient, xyz_cached)
end if
!$omp end critical (turbo_lock)
Expand Down