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reformat indentations
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Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
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@Albkat
Albkat committed Feb 5, 2024
1 parent 8d27e92 commit 950be23
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Showing 9 changed files with 4,883 additions and 4,881 deletions.
664 changes: 332 additions & 332 deletions src/freq/io.f90
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990 changes: 495 additions & 495 deletions src/main/json.F90
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2,544 changes: 1,272 additions & 1,272 deletions src/main/property.F90
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280 changes: 140 additions & 140 deletions src/main/setup.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -45,181 +45,181 @@ module xtb_main_setup

contains

subroutine newCalculator(env, mol, calc, fname, restart, accuracy, input, iff_data, tblite_input)
subroutine newCalculator(env, mol, calc, fname, restart, accuracy, input, iff_data, tblite_input)

character(len=*), parameter :: source = 'main_setup_newCalculator'
character(len=*), parameter :: source = 'main_setup_newCalculator'

type(TEnvironment), intent(inout) :: env
type(TEnvironment), intent(inout) :: env

type(TMolecule), intent(in) :: mol
type(TMolecule), intent(in) :: mol

class(TCalculator), allocatable, intent(out) :: calc
class(TCalculator), allocatable, intent(out) :: calc

character(len=*), intent(in) :: fname
character(len=*), intent(in) :: fname

logical, intent(in) :: restart
logical, intent(in) :: restart

real(wp), intent(in) :: accuracy
real(wp), intent(in) :: accuracy

type(oniom_input), intent(in), optional :: input
type(oniom_input), intent(in), optional :: input

type(TIFFData), intent(in), optional, allocatable :: iff_data
type(TIFFData), intent(in), optional, allocatable :: iff_data

!> Input for TBLite calculator
type(TTBLiteInput), intent(in), optional :: tblite_input
!> Input for TBLite calculator
type(TTBLiteInput), intent(in), optional :: tblite_input

type(TxTBCalculator), allocatable :: xtb
type(TTBLiteCalculator), allocatable :: tblite
type(TGFFCalculator), allocatable :: gfnff
type(TIFFCalculator), allocatable :: iff
type(TOrcaCalculator), allocatable :: orca
type(TMopacCalculator), allocatable :: mopac
type(TTMCalculator), allocatable :: turbo
type(TOniomCalculator), allocatable :: oniom
type(TDriverCalculator), allocatable :: driver
type(TPTBCalculator), allocatable :: ptb
type(TxTBCalculator), allocatable :: xtb
type(TTBLiteCalculator), allocatable :: tblite
type(TGFFCalculator), allocatable :: gfnff
type(TIFFCalculator), allocatable :: iff
type(TOrcaCalculator), allocatable :: orca
type(TMopacCalculator), allocatable :: mopac
type(TTMCalculator), allocatable :: turbo
type(TOniomCalculator), allocatable :: oniom
type(TDriverCalculator), allocatable :: driver
type(TPTBCalculator), allocatable :: ptb

logical :: exitRun
logical :: exitRun

select case (set%mode_extrun)
case default
call env%error("Unknown calculator type", source)
select case (set%mode_extrun)
case default
call env%error("Unknown calculator type", source)

case (p_ext_oniom)
if (.not. present(input)) then
call env%error("ONIOM calculator requires input", source)
return
end if
allocate (oniom)
call newOniomCalculator(oniom, env, mol, input)
call move_alloc(oniom, calc)
case (p_ext_oniom)
if (.not. present(input)) then
call env%error("ONIOM calculator requires input", source)
return
end if
allocate (oniom)
call newOniomCalculator(oniom, env, mol, input)
call move_alloc(oniom, calc)

case (p_ext_eht, p_ext_xtb)
allocate (xtb)
case (p_ext_eht, p_ext_xtb)
allocate (xtb)

call newXTBCalculator(env, mol, xtb, fname, set%gfn_method, accuracy)
call newXTBCalculator(env, mol, xtb, fname, set%gfn_method, accuracy)

call env%check(exitRun)
if (exitRun) then
call env%error("Could not construct new calculator", source)
return
end if
call env%check(exitRun)
if (exitRun) then
call env%error("Could not construct new calculator", source)
return
end if

call move_alloc(xtb, calc)
case (p_ext_tblite)
if (.not. present(tblite_input)) then
call env%error("TBLite calculator requires input", source)
return
end if
allocate (tblite)
call move_alloc(xtb, calc)
case (p_ext_tblite)
if (.not. present(tblite_input)) then
call env%error("TBLite calculator requires input", source)
return
end if
allocate (tblite)

call newTBLiteCalculator(env, mol, tblite, tblite_input)
call newTBLiteCalculator(env, mol, tblite, tblite_input)

call env%check(exitRun)
if (exitRun) then
call env%error("Could not construct new calculator", source)
return
end if
call env%check(exitRun)
if (exitRun) then
call env%error("Could not construct new calculator", source)
return
end if

call move_alloc(tblite, calc)
case (p_ext_gfnff)
allocate (gfnff)
call move_alloc(tblite, calc)
case (p_ext_gfnff)
allocate (gfnff)

call newGFFCalculator(env, mol, gfnff, fname, restart)
call newGFFCalculator(env, mol, gfnff, fname, restart)

call env%check(exitRun)
if (exitRun) then
call env%error("Could not construct new calculator", source)
return
end if
call env%check(exitRun)
if (exitRun) then
call env%error("Could not construct new calculator", source)
return
end if

call move_alloc(gfnff, calc)
case (p_ext_iff)
if (.not. present(iff_data)) then
call env%error("IFF calculator requires input", source)
return
end if
allocate (iff)
call move_alloc(gfnff, calc)
case (p_ext_iff)
if (.not. present(iff_data)) then
call env%error("IFF calculator requires input", source)
return
end if
allocate (iff)

if (.not. allocated(iff_data)) then
call env%error("IFF Data not present for Calculator", source)
end if
if (.not. allocated(iff_data)) then
call env%error("IFF Data not present for Calculator", source)
end if

call newIFFCalculator(env, mol, iff_data, iff)
call newIFFCalculator(env, mol, iff_data, iff)

call env%check(exitRun)
if (exitRun) then
call env%error("Could not construct new calculator", source)
return
end if
call env%check(exitRun)
if (exitRun) then
call env%error("Could not construct new calculator", source)
return
end if

call move_alloc(iff, calc)

case (p_ext_ptb)
allocate (ptb)

call newPTBCalculator(env, mol, ptb)

call env%check(exitRun)
if (exitRun) then
call env%error("Could not construct new calculator", source)
return
end if

call move_alloc(ptb, calc)

case (p_ext_orca)
allocate (orca)
call newOrcaCalculator(orca, env, set%ext_orca)
call move_alloc(orca, calc)

case (p_ext_mopac)
allocate (mopac)
call newMopacCalculator(mopac, env, set%ext_mopac)
call move_alloc(mopac, calc)

case (p_ext_turbomole)
allocate (turbo)
call newTMCalculator(turbo, set%extcode, set%extmode)
call move_alloc(turbo, calc)

case (p_ext_driver)
allocate (driver)
call newDriverCalculator(driver, env, set%ext_driver)
call move_alloc(driver, calc)
end select
call move_alloc(iff, calc)

case (p_ext_ptb)
allocate (ptb)

end subroutine newCalculator
call newPTBCalculator(env, mol, ptb)

subroutine addSolvationModel(env, calc, input)
type(TEnvironment), intent(inout) :: env
class(TCalculator), intent(inout) :: calc
type(TSolvInput), intent(in) :: input
integer :: level
call env%check(exitRun)
if (exitRun) then
call env%error("Could not construct new calculator", source)
return
end if

level = 0
select type (calc)
call move_alloc(ptb, calc)

case (p_ext_orca)
allocate (orca)
call newOrcaCalculator(orca, env, set%ext_orca)
call move_alloc(orca, calc)

case (p_ext_mopac)
allocate (mopac)
call newMopacCalculator(mopac, env, set%ext_mopac)
call move_alloc(mopac, calc)

case (p_ext_turbomole)
allocate (turbo)
call newTMCalculator(turbo, set%extcode, set%extmode)
call move_alloc(turbo, calc)

case (p_ext_driver)
allocate (driver)
call newDriverCalculator(driver, env, set%ext_driver)
call move_alloc(driver, calc)
end select

end subroutine newCalculator

subroutine addSolvationModel(env, calc, input)
type(TEnvironment), intent(inout) :: env
class(TCalculator), intent(inout) :: calc
type(TSolvInput), intent(in) :: input
integer :: level

level = 0
select type (calc)
type is (TxTBCalculator)
level = calc%xtbData%level
type is (TOniomCalculator)
select type (xtb => calc%real_low)
type is (TxTBCalculator)
level = calc%xtbData%level
type is (TOniomCalculator)
select type (xtb => calc%real_low)
type is (TxTBCalculator)
level = xtb%xtbData%level
end select
level = xtb%xtbData%level
end select
end select

if (allocated(input%solvent)) then
calc%lSolv = input%solvent /= 'none' .and. input%solvent /= 'gas' &
& .and. input%solvent /= 'vac'
else
calc%lSolv = .false.
end if
if (allocated(input%solvent)) then
calc%lSolv = input%solvent /= 'none' .and. input%solvent /= 'gas' &
& .and. input%solvent /= 'vac'
else
calc%lSolv = .false.
end if

if (calc%lSolv) then
allocate (calc%solvation)
call init(calc%solvation, env, input, level)
end if
if (calc%lSolv) then
allocate (calc%solvation)
call init(calc%solvation, env, input, level)
end if

end subroutine addSolvationModel
end subroutine addSolvationModel

end module xtb_main_setup
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