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! This file is part of xtb.
!
! Copyright (C) 2017-2020 Stefan Grimme
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
! xtb is distributed in the hope that it will be useful,
! but WITHOUT ANY WARRANTY; without even the implied warranty of
! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
! GNU Lesser General Public License for more details.
!
! You should have received a copy of the GNU Lesser General Public License
! along with xtb. If not, see <https://www.gnu.org/licenses/>.
module xtb_restart
use xtb_mctc_accuracy, only : wp, i8
use xtb_mctc_io, only : stdout
use xtb_type_environment, only : TEnvironment
use xtb_type_wavefunction, only : TWavefunction
use xtb_gfnff_neighbor
implicit none
public :: readRestart, writeRestart
public :: read_restart_gff, write_restart_gff
contains
subroutine readRestart(env,wfx,fname,n,at,gfn_method,success,verbose)
character(len=*), parameter :: source = 'restart_readRestart'
type(TEnvironment), intent(inout) :: env
type(TWavefunction),intent(inout) :: wfx
character(len=*),intent(in) :: fname
integer,intent(in) :: n
integer,intent(in) :: at(n)
integer,intent(in) :: gfn_method
logical,intent(out) :: success
logical,intent(in) :: verbose
integer(i8) :: iver8,idum8,n8,nshell8,nel8,nopen8
integer :: ich ! file handle
integer :: err
logical :: exist
success = .false.
call open_binary(ich,fname,'r')
if (ich.ne.-1) then
! read the first 48 byte, which identify the calculation specs
read(ich,iostat=err) iver8,idum8,n8,nshell8,nel8,nopen8
if(err.eq.0) then
if (iver8.ne.int(gfn_method,i8).and.verbose) &
& call env%warning('Version number missmatch in restart file.', source)
if (nel8.ne.int(wfx%nel,i8).and.verbose) &
& call env%warning('Number of electron missmatch in restart file.', source)
if (nopen8.ne.int(wfx%nopen,i8).and.verbose) &
& call env%warning('Multiplicity missmatch in restart file.', source)
if ((n8.eq.int(wfx%n,i8)).and.(nshell8.eq.int(wfx%nshell,i8))) then
success = .true.
read(ich) wfx%qsh
if (verbose) &
write(stdout,'("q/qsh data taken from xtbrestart")')
if ((gfn_method.gt.1).and.(iver8.gt.1)) then
! read dipole and qpole CAMM
read(ich) wfx%dipm
read(ich) wfx%qp
if (verbose) &
write(stdout,'("CAMM data taken from xtbrestart")')
endif
else
if (verbose) &
call env%warning('Dimension missmatch in restart file.', source)
success = .false.
endif
else
if (verbose) &
call env%warning("Dimension missmatch in restart file.", source)
success = .false.
end if
call close_file(ich)
end if
end subroutine readRestart
subroutine read_restart_gff(env,fname,n,version,success,verbose,topo,neigh)
use xtb_gfnff_param
use xtb_gfnff_topology, only : TGFFTopology
implicit none
character(len=*), parameter :: source = 'restart_read_restart_gff'
type(TEnvironment), intent(inout) :: env
type(TGFFTopology), intent(inout) :: topo
type(TNeigh), intent(inout) :: neigh
character(len=*),intent(in) :: fname
integer,intent(in) :: n
integer,intent(in) :: version
logical,intent(out) :: success
logical,intent(in) :: verbose
integer(i8) :: iver8,nat8
integer :: ich ! file handle
integer :: err
logical :: exist
success = .false.
call open_binary(ich,fname,'r')
if (ich.ne.-1) then
!read the first byte, which identify the calculation specs
read(ich,iostat=err) iver8,nat8
if(err.eq.0) then
if (iver8.ne.int(version,i8).and.verbose) &
& call env%warning('Version number missmatch in restart file.',source)
if (nat8.ne.n.and.verbose) then
call env%warning('Atom number missmatch in restart file.',source)
success=.false.
call close_file(ich)
return
else if (iver8.eq.int(version)) then
success = .true.
read(ich) topo%nangl,topo%ntors,topo%nstors,topo%nathbH,topo%nathbAB, &
& topo%natxbAB,topo%nbatm,topo%nfrag,topo%nsystem,topo%maxsystem
read(ich) topo%nbond_blist,topo%nbond_vbond,topo%nangl_alloc,topo%ntors_alloc,topo%bond_hb_nr,topo%b_max
read(ich) neigh%numnb, neigh%numctr, neigh%nbond, neigh%iTrDim
read(ich) topo%hb_mapNAB, topo%hb_mapNH
topo%nbond = neigh%nbond
call gfnff_param_alloc(topo,neigh, n)
if (.not.allocated(topo%ispinsyst)) allocate( topo%ispinsyst(n,topo%maxsystem), source = 0 )
if (.not.allocated(topo%nspinsyst)) allocate( topo%nspinsyst(topo%maxsystem), source = 0 )
if (.not.allocated(neigh%nr_hb)) allocate(neigh%nr_hb(neigh%nbond))
if (.not.allocated(topo%hb_mapABH)) allocate(topo%hb_mapABH(n))
if (.not.allocated(topo%isABH)) allocate(topo%isABH(n))
read(ich) neigh%blist
read(ich) topo%alist
read(ich) topo%tlist
read(ich) topo%b3list
read(ich) topo%sTorsl
read(ich) topo%fraglist
read(ich) topo%hbatHl
read(ich) topo%hbatABl
read(ich) topo%xbatABl
read(ich) topo%ispinsyst
read(ich) topo%nspinsyst
read(ich) topo%bond_hb_AH
read(ich) topo%bond_hb_B
read(ich) topo%bond_hb_Bn
read(ich) neigh%nr_hb
read(ich) topo%hb_mapABH
read(ich) topo%isABH
read(ich) topo%vangl,topo%vtors,topo%chieeq, &
& topo%gameeq,topo%alpeeq,topo%alphanb,topo%qa, &
& topo%xyze0,topo%zetac6,&
& topo%qfrag,topo%hbbas,topo%hbaci
if (.not.allocated(neigh%vbond)) allocate (neigh%vbond(3,neigh%nbond))
if (.not.allocated(neigh%nb)) allocate (neigh%nb(neigh%numnb,n,neigh%numctr))
if (.not.allocated(neigh%blist)) allocate (neigh%blist(3,neigh%nbond))
if (.not.allocated(neigh%vbond)) allocate(neigh%vbond(3,neigh%nbond))
if (.not.allocated(neigh%bpair)) allocate(neigh%bpair(n,n,neigh%numctr))
if (.not.allocated(neigh%iTrSum)) allocate(neigh%iTrSum(neigh%iTrDim*(neigh%iTrDim+1)/2))
if (.not.allocated(neigh%iTrNeg)) allocate(neigh%iTrNeg(neigh%iTrDim))
read(ich) neigh%vbond, neigh%nb, neigh%blist, neigh%nr_hb, neigh%vbond, &
& neigh%bpair, neigh%iTrSum, neigh%iTrNeg
else
if (verbose) &
call env%warning("Dimension missmatch in restart file.",source)
success = .false.
endif
else
if (verbose) &
call env%warning("Dimension missmatch in restart file.",source)
success = .false.
endif
call close_file(ich)
endif
end subroutine read_restart_gff
subroutine writeRestart(env,wfx,fname,gfn_method)
type(TEnvironment), intent(inout) :: env
type(TWavefunction),intent(inout) :: wfx
character(len=*),intent(in) :: fname
integer,intent(in) :: gfn_method
integer :: ich ! file handle
call open_binary(ich,fname,'w')
write(ich) int(gfn_method,i8),int(gfn_method,i8), &
int(wfx%n,i8),int(wfx%nshell,i8), &
int(wfx%nel,i8),int(wfx%nopen,i8)
write(ich) wfx%qsh
if (gfn_method.gt.1) then
write(ich) wfx%dipm
write(ich) wfx%qp
endif
call close_file(ich)
end subroutine writeRestart
subroutine write_restart_gff(env,fname,nat,version,topo,neigh)
use xtb_gfnff_param
use xtb_gfnff_topology, only : TGFFTopology
implicit none
type(TEnvironment), intent(inout) :: env
type(TGFFTopology), intent(in) :: topo
type(TNeigh), intent(inout) :: neigh
character(len=*),intent(in) :: fname
integer,intent(in) :: nat
integer,intent(in) :: version
integer :: ich ! file handle
call open_binary(ich,fname,'w')
!Dimensions
write(ich) int(version,i8),int(nat,i8)
write(ich) topo%nangl,topo%ntors,topo%nstors, topo%nathbH,topo%nathbAB, &
& topo%natxbAB,topo%nbatm,topo%nfrag,topo%nsystem, topo%maxsystem
write(ich) topo%nbond_blist,topo%nbond_vbond,topo%nangl_alloc,topo%ntors_alloc,topo%bond_hb_nr,topo%b_max
write(ich) neigh%numnb, neigh%numctr, neigh%nbond, neigh%iTrDim
write(ich) topo%hb_mapNAB, topo%hb_mapNH
!Arrays Integers
write(ich) neigh%blist
write(ich) topo%alist
write(ich) topo%tlist
write(ich) topo%b3list
write(ich) topo%sTorsl
write(ich) topo%fraglist
write(ich) topo%hbatHl
write(ich) topo%hbatABl
write(ich) topo%xbatABl
write(ich) topo%ispinsyst
write(ich) topo%nspinsyst
write(ich) topo%bond_hb_AH
write(ich) topo%bond_hb_B
write(ich) topo%bond_hb_Bn
write(ich) neigh%nr_hb
write(ich) topo%hb_mapABH
write(ich) topo%isABH
!Arrays Reals
write(ich) topo%vangl,topo%vtors,topo%chieeq,&
& topo%gameeq,topo%alpeeq,topo%alphanb,topo%qa, &
& topo%xyze0,topo%zetac6, &
& topo%qfrag,topo%hbbas,topo%hbaci
write(ich) neigh%vbond, neigh%nb, neigh%blist, neigh%nr_hb, neigh%vbond, &
& neigh%bpair, neigh%iTrSum, neigh%iTrNeg
call close_file(ich)
end subroutine write_restart_gff
end module xtb_restart
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