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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_scanparam
use xtb_mctc_accuracy, only : wp
use xtb_type_setvar
use xtb_constrainpot
implicit none
private :: wp
public
integer,parameter :: p_scan_sequential = 1
integer,parameter :: p_scan_concerted = 2
integer :: scan_mode = p_scan_sequential
integer :: maxscan = 0
integer :: maxconstr = 0
real(wp),allocatable :: valscan(:)
real(wp),allocatable :: valconstr(:)
real(wp) :: fcconstr = 0.05_wp
real(wp) :: pmf ! whatever
real(wp) :: springexpo = 2.0_wp
integer :: nscan = 0
integer :: nconstr = 0
integer, allocatable :: atconstr(:,:)
integer :: iconstr = 0
integer :: zconstr = 0
logical :: lconstr_all_torsions = .false.
logical :: lconstr_all_bonds = .false.
logical :: lconstr_all_angles = .false.
type(constr_setvar) :: potset
integer, parameter :: p_typeid_dist = 1
integer, parameter :: p_typeid_angle = 2
integer, parameter :: p_typeid_dihedral = 3
integer, parameter :: p_typeid_cma = 4
integer, parameter :: p_typeid_zaxis = 5
type tb_scan
integer :: nscan = 0
integer :: iconstr = 0
real(wp) :: valconstr = 0.0_wp
real(wp),allocatable :: valscan(:)
end type tb_scan
type(tb_scan),allocatable :: scan_list(:)
contains
subroutine init_constr(n,at)
implicit none
integer,intent(in) :: n
integer,intent(in) :: at(n)
if (lconstr_all_bonds) maxconstr = maxconstr+n*(1+n)/2
if (lconstr_all_angles) maxconstr = maxconstr+n*(1+n)*(2+n)/6
if (lconstr_all_torsions) maxconstr = maxconstr+n*(1+n)*(2+n)*(3+n)/24
call clear_constr
allocate( valconstr(maxconstr), source = 0.0_wp )
valconstr = 0.0_wp
allocate( atconstr(4,maxconstr), source = 0 )
atconstr = 0
call potset%allocate(n,maxconstr,fc=fcconstr,expo=springexpo)
! new model
if (allocated(potset%fname)) then
allocate( potset%xyz(3,n), source = 0.0_wp )
call read_reference(potset%fname,n,at,potset%xyz)
endif
end subroutine init_constr
subroutine init_scan
call clear_scan
allocate( scan_list(maxscan) )
end subroutine init_scan
subroutine clear_scan
if (allocated(scan_list)) deallocate(scan_list)
end subroutine clear_scan
subroutine clear_constr
if (allocated(valconstr)) deallocate(valconstr)
if (allocated(atconstr)) deallocate(atconstr)
end subroutine clear_constr
subroutine read_reference(fname,n,at,xyz)
implicit none
character(len=*),intent(in) :: fname
integer, intent(in) :: n
integer, intent(in) :: at(n)
real(wp),intent(out) :: xyz(3,n)
integer :: n1
integer, allocatable :: at1(:)
n1 = n
allocate( at1(n), source = 0 )
call rdcoord(fname,n1,xyz,at1)
if (n1.ne.n) &
call raise('E',"Atom number missmatch in constraint reference geometry!")
if (any(at.ne.at1)) &
call raise('E',"Atom type missmatch in constraint reference geometry!")
end subroutine read_reference
subroutine setup_constrain_pot(n,at,xyz)
implicit none
integer, intent(in) :: n
integer, intent(in) :: at(n)
real(wp),intent(in) :: xyz(3,n)
integer :: i,ii,j,jj,ij
real(wp) :: rij
if (potset%pos%n.gt.0) then
ij = 0
do i = 1, potset%pos%n
ii = potset%pos%atoms(i)
do j = 1, i-1
jj = potset%pos%atoms(j)
ij = ij+1
rij = sqrt(sum((xyz(1:3,jj)-xyz(1:3,ii))**2))
potset%pos%val(ij) = rij
enddo
enddo
potset%pos%fc = potset%pos%fc / real(potset%pos%n-1,wp)
endif
end subroutine setup_constrain_pot
subroutine pot_info(iunit,n,at,xyz)
use xtb_mctc_constants
use xtb_mctc_convert
use xtb_mctc_symbols, only : toSymbol
use xtb_mctc_blas, only : mctc_nrm2
implicit none
integer, intent(in) :: iunit
integer, intent(in) :: n
integer, intent(in) :: at(n)
real(wp),intent(in) :: xyz(3,n)
real(wp),external :: valijkl
integer :: i,ii,j,k,l,m,mm
real(wp) :: val0,val
real(wp) :: e,efix,gfix
real(wp),allocatable :: g(:,:)
allocate( g(3,n), source = 0.0_wp )
efix = 0.0_wp
gfix = 0.0_wp
if (potset%n.gt.0 .or. potset%pos%n.gt.0) then
call generic_header(iunit,"Constraints",49,10)
write(iunit,'(a)')
endif
if (potset%pos%n.gt.0) then
write(iunit,'(1x,"*",1x,i0,1x,a)') potset%pos%n,"constrained atom positions"
if (allocated(potset%xyz).and.allocated(potset%fname)) then
write(iunit,'(3x,a,1x,"''",a,"''")') "positions refering to",&
potset%fname
else
write(iunit,'(3x,a)') "positions refering to input geometry"
endif
write(iunit,'(a)')
write(iunit,'(5x,"#",3x,"Z",3x,32x,"position/Å",6x,"displ./Å")')
do i = 1, potset%pos%n
ii = potset%pos%atoms(i)
write(iunit,'(i6,1x,i3,1x,a2)',advance='no') ii,at(ii),toSymbol(at(ii))
if (allocated(potset%xyz)) then
write(iunit,'(4f14.7)') &
potset%xyz(:,ii)*autoaa, sqrt(sum((potset%xyz(:,ii)-xyz(:,ii))**2))*autoaa
else
write(iunit,'(4f14.7)') &
xyz(:,ii)*autoaa, 0.0_wp
endif
enddo
write(iunit,'(a)')
write(iunit,'(5x,a,1x,i0,1x,a)') "applying",potset%pos%n*(potset%pos%n-1)/2,&
"atom pairwise harmonic potentials"
write(iunit,'(5x,a,f14.7)') " applied force constant per pair:", &
potset%pos%fc
write(iunit,'(5x,a,f14.7)') "effective force constant per atom:", &
potset%pos%fc*(potset%pos%n-1)
g = 0.0_wp
e = 0.0_wp
call constrain_pos(potset%pos,n,at,xyz,g,e)
efix = efix+e
gfix = gfix+mctc_nrm2(g)
write(iunit,'(5x,a,2f14.7)')" constraining energy/grad norm:", &
e,mctc_nrm2(g)
write(iunit,'(a)')
endif
if (potset%dist%n.gt.0) then
write(iunit,'(1x,"*",1x,i0,1x,a)') potset%dist%n,"constrained distances"
write(iunit,'(a)')
write(iunit,'(2(5x,"#",3x,"Z",3x),26x,8x,"value/Å",6x,"actual/Å")')
do m = 1, potset%dist%n
mm = 2*m-1
i = potset%dist%atoms(mm)
j = potset%dist%atoms(mm+1)
val0 = potset%dist%val(m)
val = sqrt(sum((xyz(:,i)-xyz(:,j))**2))
write(iunit,'(2(i6,1x,i3,1x,a2),26x,1x,2f14.7)') &
i,at(i),toSymbol(at(i)), &
j,at(j),toSymbol(at(j)), &
val0*autoaa, val*autoaa
enddo
write(iunit,'(a)')
write(iunit,'(5x,a,f14.7)') " applied force constant per dist.:", &
potset%dist%fc
write(iunit,'(5x,a,f14.7)') "effective force constant per atom:", &
potset%dist%fc/2.0_wp
g = 0.0_wp
e = 0.0_wp
call constrain_dist(potset%dist,n,at,xyz,g,e)
efix = efix+e
gfix = gfix+mctc_nrm2(g)
write(iunit,'(5x,a,2f14.7)')" constraining energy/grad norm:", &
e,mctc_nrm2(g)
write(iunit,'(a)')
endif
if (potset%angle%n.gt.0) then
write(iunit,'(1x,"*",1x,i0,1x,a)') potset%angle%n,"constrained angles"
write(iunit,'(a)')
write(iunit,'(3(5x,"#",3x,"Z",3x),13x,8x,"value/°",6x,"actual/°")')
do m = 1, potset%angle%n
mm = 3*m-2
i = potset%angle%atoms(mm)
j = potset%angle%atoms(mm+1)
k = potset%angle%atoms(mm+2)
val0 = potset%angle%val(m)
call bangl(xyz,i,j,k,val)
write(iunit,'(3(i6,1x,i3,1x,a2),13x,1x,2f14.7)') &
i,at(i),toSymbol(at(i)), &
j,at(j),toSymbol(at(j)), &
k,at(k),toSymbol(at(k)), &
val0*180.0_wp/pi, val*180.0_wp/pi
enddo
write(iunit,'(a)')
write(iunit,'(5x,a,f14.7)') " applied force constant per angle:", &
potset%angle%fc
write(iunit,'(5x,a,f14.7)') "effective force constant per atom:", &
potset%angle%fc/3.0_wp
g = 0.0_wp
e = 0.0_wp
call constrain_angle(potset%angle,n,at,xyz,g,e)
efix = efix+e
gfix = gfix+mctc_nrm2(g)
write(iunit,'(5x,a,2f14.7)')" constraining energy/grad norm:", &
e,mctc_nrm2(g)
write(iunit,'(a)')
endif
if (potset%dihedral%n.gt.0) then
write(iunit,'(1x,"*",1x,i0,1x,a)') potset%dihedral%n, &
"constrained dihedral angles"
write(iunit,'(a)')
write(iunit,'(4(5x,"#",3x,"Z",3x),8x,"value/°",6x,"actual/°")')
do m = 1, potset%dihedral%n
mm = 4*m-3
i = potset%dihedral%atoms(mm)
j = potset%dihedral%atoms(mm+1)
k = potset%dihedral%atoms(mm+2)
l = potset%dihedral%atoms(mm+3)
val0 = potset%dihedral%val(m)
val = valijkl(n,xyz,i,j,k,l)
write(iunit,'(4(i6,1x,i3,1x,a2),1x,2f14.7)') &
i,at(i),toSymbol(at(i)), &
j,at(j),toSymbol(at(j)), &
k,at(k),toSymbol(at(k)), &
l,at(l),toSymbol(at(l)), &
val0*180.0_wp/pi, val*180.0_wp/pi
enddo
write(iunit,'(a)')
write(iunit,'(5x,a,f14.7)') " applied force constant per angle:", &
potset%dihedral%fc
write(iunit,'(5x,a,f14.7)') "effective force constant per atom:", &
potset%dihedral%fc/4.0_wp
g = 0.0_wp
e = 0.0_wp
call constrain_dihedral(potset%dihedral,n,at,xyz,g,e)
efix = efix+e
gfix = gfix+mctc_nrm2(g)
write(iunit,'(5x,a,2f14.7)')" constraining energy/grad norm:", &
e,mctc_nrm2(g)
write(iunit,'(a)')
endif
if (potset%n.gt.0 .or. potset%pos%n.gt.0) then
write(iunit,'(5x,a,2f14.7)')"total constraint energy/grad norm:", &
efix, gfix
write(iunit,'(a)')
endif
end subroutine pot_info
subroutine constrain_all_bonds(n,at,xyz)
use xtb_mctc_param, only: rad => covalent_radius_2009
implicit none
integer, intent(in) :: n
integer, intent(in) :: at(n)
real(wp),intent(in) :: xyz(3,n)
integer :: i,j
integer :: ioffset
real(wp) :: r,r0
real(wp),parameter :: f = 1.2_wp
do i = 1, n
do j = 1, i-1
r = sqrt(sum((xyz(:,i)-xyz(:,j))**2))
r0 = rad(at(j))+rad(at(i))
if (r.lt.f*r0) then
ioffset = 2*potset%dist%n
potset%dist%n = potset%dist%n+1
potset%dist%atoms(ioffset+1) = j
potset%dist%atoms(ioffset+2) = i
potset%dist%val(potset%dist%n) = r
endif
enddo
enddo
end subroutine constrain_all_bonds
subroutine constrain_all_angles(n,at,xyz)
use xtb_mctc_constants
use xtb_mctc_param
implicit none
integer, intent(in) :: n
integer, intent(in) :: at(n)
real(wp),intent(in) :: xyz(3,n)
integer :: i,j,k
integer :: ioffset
real(wp) :: phi
integer, allocatable :: bond(:,:)
real(wp),parameter :: thr = 0.2_wp
allocate( bond(n,n), source = 0 )
call get_bonds(n,at,xyz,bond)
do i = 1, n
if (bond(i,i).lt.2) cycle
do j = 1, i-1
if (i.eq.j) cycle
if (bond(i,i).lt.2) cycle
if (bond(j,i).lt.1) cycle
do k = 1, j-1
if (i.eq.k .or. j.eq.k) cycle
if (bond(k,j).lt.1) cycle
call bangl(xyz,k,j,i,phi)
if (abs(pi-phi).lt.thr) cycle
ioffset = 3*potset%angle%n
potset%angle%n = potset%angle%n+1
potset%angle%atoms(ioffset+1) = k
potset%angle%atoms(ioffset+2) = j
potset%angle%atoms(ioffset+3) = i
potset%angle%val(potset%angle%n) = phi
enddo
enddo
enddo
end subroutine constrain_all_angles
subroutine constrain_all_torsions(n,at,xyz)
use xtb_mctc_constants
use xtb_mctc_param
implicit none
integer, intent(in) :: n
integer, intent(in) :: at(n)
real(wp),intent(in) :: xyz(3,n)
integer :: i,j,k,l
integer :: ioffset
real(wp) :: phi,thijk,thjkl
integer, allocatable :: bond(:,:)
real(wp),parameter :: thr = 0.2_wp
real(wp),external :: valijkl
allocate( bond(n,n), source = 0 )
call get_bonds(n,at,xyz,bond)
do i = 1, n
if (bond(i,i).lt.2) cycle
do j = 1, n
if (i.eq.j) cycle
if (bond(j,i).lt.1 .or. bond(j,j).lt.2) cycle
do k = 1, n
if (i.eq.k .or. j.eq.k) cycle
if (bond(k,j).lt.1 .or. bond(k,k).lt.2) cycle
do l = 1, n
if (bond(l,k).lt.1) cycle
if (i.eq.l .or. j.eq.l .or. k.eq.l) cycle
call bangl(xyz,k,j,i,thijk)
call bangl(xyz,l,k,j,thjkl)
if (abs(pi-thijk).lt.thr .or. abs(pi-thjkl).lt.thr) cycle
phi = valijkl(n,xyz,l,k,j,i)
ioffset = 4*potset%dihedral%n
potset%dihedral%n = potset%dihedral%n+1
potset%dihedral%atoms(ioffset+1) = l
potset%dihedral%atoms(ioffset+2) = k
potset%dihedral%atoms(ioffset+3) = j
potset%dihedral%atoms(ioffset+4) = i
potset%dihedral%val(potset%dihedral%n) = phi
enddo
enddo
enddo
enddo
end subroutine constrain_all_torsions
end module xtb_scanparam
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