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reformat files relevant for PTB PR with fprettify #964

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Feb 13, 2024
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reformat files relevant for PTB PR with fprettify #964

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610 changes: 303 additions & 307 deletions src/freq/io.f90
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806 changes: 403 additions & 403 deletions src/main/json.f90
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2,445 changes: 1,221 additions & 1,224 deletions src/main/property.F90
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332 changes: 164 additions & 168 deletions src/main/setup.f90
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Expand Up @@ -17,211 +17,207 @@

!> TODO
module xtb_main_setup
use xtb_mctc_accuracy, only : wp
use xtb_solv_input, only : TSolvInput
use xtb_solv_model, only : init
use xtb_extern_orca, only : TOrcaCalculator, newOrcaCalculator
use xtb_extern_mopac, only : TMopacCalculator, newMopacCalculator
use xtb_extern_turbomole, only : TTMCalculator, newTMCalculator
use xtb_extern_driver, only : TDriverCalculator, newDriverCalculator
use xtb_tblite_calculator, only : TTBLiteCalculator, TTBLiteInput, newTBLiteCalculator
use xtb_type_calculator, only : TCalculator
use xtb_type_environment, only : TEnvironment
use xtb_type_molecule, only : TMolecule
use xtb_type_restart, only : TRestart
use xtb_type_wavefunction, only : TWavefunction
use xtb_xtb_calculator, only : TxTBCalculator, newXTBcalculator, newWavefunction
use xtb_gfnff_calculator, only : TGFFCalculator, newGFFCalculator
use xtb_iff_calculator, only : TIFFCalculator, newIFFCalculator
use xtb_iff_data, only : TIFFData
use xtb_oniom, only : TOniomCalculator, newOniomCalculator, oniom_input
use xtb_mctc_accuracy, only: wp
use xtb_solv_input, only: TSolvInput
use xtb_solv_model, only: init
use xtb_extern_orca, only: TOrcaCalculator, newOrcaCalculator
use xtb_extern_mopac, only: TMopacCalculator, newMopacCalculator
use xtb_extern_turbomole, only: TTMCalculator, newTMCalculator
use xtb_extern_driver, only: TDriverCalculator, newDriverCalculator
use xtb_tblite_calculator, only: TTBLiteCalculator, TTBLiteInput, newTBLiteCalculator
use xtb_type_calculator, only: TCalculator
use xtb_type_environment, only: TEnvironment
use xtb_type_molecule, only: TMolecule
use xtb_type_restart, only: TRestart
use xtb_type_wavefunction, only: TWavefunction
use xtb_xtb_calculator, only: TxTBCalculator, newXTBcalculator, newWavefunction
use xtb_gfnff_calculator, only: TGFFCalculator, newGFFCalculator
use xtb_iff_calculator, only: TIFFCalculator, newIFFCalculator
use xtb_iff_data, only: TIFFData
use xtb_oniom, only: TOniomCalculator, newOniomCalculator, oniom_input
use xtb_setparam
implicit none
private

public :: newCalculator, newWavefunction, addSolvationModel
public :: newXTBCalculator


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(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

logical :: exitRun

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_eht, p_ext_xtb)
allocate(xtb)

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
logical :: exitRun

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

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

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

call move_alloc(tblite, calc)
case(p_ext_gfnff)
allocate(gfnff)
call newXTBCalculator(env, mol, xtb, fname, set%gfn_method, accuracy)

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(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(gfnff, calc)
case(p_ext_mcgfnff)
allocate(gfnff)
call newTBLiteCalculator(env, mol, tblite, tblite_input)

call newGFFCalculator(env, mol, gfnff, fname, restart, 4) ! mcgfnff2023 version
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(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 newGFFCalculator(env, mol, gfnff, fname, restart)

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 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_mcgfnff)
allocate (gfnff)

call newGFFCalculator(env, mol, gfnff, fname, restart, 4) ! mcgfnff2023 version

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

call move_alloc(iff, calc)

! ORCA => https://orcaforum.kofo.mpg.de/app.php/portal !
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 = xtb%xtbData%level
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

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 move_alloc(iff, calc)

! ORCA => https://orcaforum.kofo.mpg.de/app.php/portal !
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 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
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 = 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 (calc%lSolv) then
allocate(calc%solvation)
call init(calc%solvation, env, input, level)
endif
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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