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module F_intra_m
use type_m
use omp_lib
use constants_m
use MM_input , only: MM_input_format
use parameters_m , only: PBC , QMMM , driver , n_part
use Allocation_m , only: Allocate_Structures
use setup_m , only: offset
use for_force , only: rcut, vrecut, frecut, pot_INTER, bdpot, angpot, dihpot, Morspot, &
vscut, fscut, KAPPA, LJ_14, LJ_intra, Coul_14, Coul_intra, pot_total, &
Dihedral_Potential_Type, rcutsq, ryck_dih, proper_dih, &
harm_dih, imp_dih, harm_bond, morse_bond, Vself
use MD_read_m , only: atom , molecule , MM
use MM_types , only: MM_system , MM_molecular , MM_atomic , debug_MM
use gmx2mdflex , only: SpecialPairs , SpecialPairs14 , MorsePairs
use CSDM_master , only: Ehrenfest_master
use Ehrenfest_Builder , only: EhrenfestForce
use Surface_Hopping , only: SH_Force
use decoherence_m , only: DecoherenceForce
private
public :: ForceINTRA, pot_INTRA, BcastQMArgs, ForceQMMM
! module variables ...
real*8 :: rijkj , rjkkl , gamma , pterm , rtwopi , rsinphi , phi , pot_INTRA
integer :: i , j , n
integer , allocatable :: species_offset(:)
logical :: there_are_NB_SpecialPairs = .false.
logical :: there_are_NB_SpecialPairs14 = .false.
! imported module variables ...
integer :: PST(2)
real*8 :: t_rate
character(2) :: mode
type(structure) :: system
type(R_eigen) :: QM
type(STO_basis) , allocatable , dimension(:) :: basis(:)
Complex*16 , allocatable , dimension(:,:) :: MO_bra , MO_ket , MO_TDSE_bra , MO_TDSE_ket
interface BcastQMArgs
module procedure AllocateQMArgs
module procedure StoreQMArgs_AO_and_FSSH
module procedure StoreQMArgs_CSDM
end interface
contains
!
!
!
!====================
subroutine ForceINTRA
!====================
implicit none
! local_variables ...
real*8 , allocatable :: tmp_force(:,:,:), tmp_vdw(:,:,:), tmp_ele(:,:,:)
real*8 , dimension (3):: rij, rjk, rkl, rik, rijk, rjkl, rijkl
real*8 :: rij2, rijq, rjkq, rijsq, rjksq, fxyz, riju, riku, rijkj2, rjkkl2, rijkl2, rjksq2, rijkll, rikq, riksq
real*8 :: f1x, f1y, f1z, f2x, f2y, f2z, f3x, f3y, f3z, f4x, f4y, f4z, MorsA, MorsB, MorsC, dij
real*8 :: fs, Fcoul, E_vdw, E_coul, cosphi, sinphi, coephi, coephi0, qterm, qterm0, rterm, rterm0
integer :: k, l, ithr, numthr, ati, atj, atk, atl, loop
logical :: flag1 , flag2
rtwopi = 1.d0/twopi
do j = 1 , MM % N_of_atoms
atom(j) % fnonbd14(:) = D_zero ! Non-bonded 1-4
atom(j) % fnonbd(:) = D_zero ! Non-bonded Intramolecular
atom(j) % fbond(:) = D_zero ! Stretching/Bonding
atom(j) % fang(:) = D_zero ! Bending/Angular
atom(j) % fdihed(:) = D_zero ! Dihedral
atom(j) % fnonch14(:) = D_zero ! Non-bonded coulomb 1-4
atom(j) % fnonch(:) = D_zero ! Non-bonded coulomb Intramolecular
atom(j) % fMorse(:) = D_zero ! Non-bonded Morse
end do
numthr = OMP_get_max_threads()
allocate( tmp_force (MM%N_of_atoms,3,numthr) , source = D_zero )
bdpot = D_zero
angpot = D_zero
dihpot = D_zero
Morspot = D_zero
harm_bond = D_zero
morse_bond = D_zero
proper_dih = D_zero
harm_dih = D_zero
ryck_dih = D_zero
imp_dih = D_zero
LJ_14 = D_zero
LJ_intra = D_zero
Coul_14 = D_zero
Coul_intra = D_zero
CALL offset( species_offset )
! Bonding - stretching potential ...
!$OMP parallel DO &
!$OMP default (shared) &
!$OMP private (i , j , ati , atj , rij , rijq , rijsq , qterm , coephi , qterm0 , ithr) &
!$OMP reduction (+: harm_bond , morse_bond , bdpot)
do i = 1 , MM % N_of_molecules
do j = 1 , molecule(i) % Nbonds
ithr = OMP_get_thread_num() + 1
ati = molecule(i) % bonds(j,1)
atj = molecule(i) % bonds(j,2)
if( atom(atj)% flex .OR. atom(ati)% flex ) then
rij(:) = atom(atj) % xyz(:) - atom(ati) % xyz(:)
rij(:) = rij(:) - MM % box(:) * DNINT( rij(:) * MM % ibox(:) ) * PBC(:)
rijq = rij(1)*rij(1) + rij(2)*rij(2) + rij(3)*rij(3)
rijsq = SQRT(rijq)
select case ( molecule(i) % bond_type(j) )
case ( "harm" )
! harmonic potential ...
qterm = HALF*molecule(i)%kbond0(j,1) * (rijsq - molecule(i)%kbond0(j,2))**2
coephi = molecule(i)%kbond0(j,1)*( rijsq - molecule(i)%kbond0(j,2) ) / rijsq
harm_bond = harm_bond + qterm
case ( "Mors" )
! Morse potential ...
MorsA = molecule(i)% kbond0(j,1)
MorsB = molecule(i)% kbond0(j,2)
MorsC = molecule(i)% kbond0(j,3)
qterm0 = exp( - MorsC*(rijsq - MorsB) )
qterm = MorsA*(d_one - qterm0)**2
coephi = TWO * MorsA*MorsC * qterm0 * (d_one - qterm0) / rijsq
morse_bond = morse_bond + qterm
end select
tmp_force(atj,1:3,ithr) = tmp_force(atj,1:3,ithr) - coephi*rij(:)
tmp_force(ati,1:3,ithr) = tmp_force(ati,1:3,ithr) + coephi*rij(:)
bdpot = bdpot + qterm
end if
end do
end do
!$OMP end parallel do
! force units = J/mts = Newtons ...
do i = 1, MM % N_of_atoms
do k=1,numthr
atom(i)% fbond(1:3) = atom(i)% fbond(1:3) + tmp_force(i,1:3,k)
enddo
end do
deallocate( tmp_force )
!====================================================================
! Angle - bending potential ...
do i = 1 , MM % N_of_molecules
do j = 1 , molecule(i) % Nangs
atj = molecule(i) % angs(j,1)
ati = molecule(i) % angs(j,2)
atk = molecule(i) % angs(j,3)
if( atom(atj) % flex .OR. atom(ati) % flex .OR. atom(atk) % flex ) then
rij(:) = atom(atj) % xyz(:) - atom(ati) % xyz(:)
rij(:) = rij(:) - MM % box(:) * DNINT( rij(:) * MM % ibox(:) ) * PBC(:)
rijq = rij(1)*rij(1) + rij(2)*rij(2) + rij(3)*rij(3)
rijsq = SQRT(rijq)
rjk(:) = atom(atk) % xyz(:) - atom(ati) % xyz(:)
rjk(:) = rjk(:) - MM % box(:)*DNINT( rjk(:) * MM % ibox(:) ) * PBC(:)
rjkq = rjk(1)*rjk(1) + rjk(2)*rjk(2) + rjk(3)*rjk(3)
rjksq = SQRT(rjkq)
phi = ACOS( (rij(1)*rjk(1) + rij(2)*rjk(2) + rij(3)*rjk(3) ) / ( rijsq * rjksq ) )
select case ( molecule(i) % angle_type(j) )
case( "harm" , "urba" )
! Harmonic and Urey-Bradley potentials ...
coephi = 0.d0
if (phi < 1.d-12 .OR. abs(pi - phi) < 1.d-12) then
coephi = 0.d0
rterm = 0.0d0
else
coephi = ( phi - molecule(i) % kang0(j,2) ) / SIN(phi)
rterm = HALF * molecule(i) % kang0(j,1) * ( phi - molecule(i) % kang0(j,2) )**2
end if
angpot = angpot + rterm
do l = 1, 3
if (l == 1) atl = atj
if (l == 2) atl = ati
if (l == 3) atl = atk
do loop = 1, 3 ! X,Y,Z axis (n = 1, 2 or 3)
riju = rij(loop)
riku = rjk(loop)
fxyz = ( molecule(i) % kang0(j,1) * coephi ) * &
( (DEL(atl,atj)-DEL(atl,ati))*riku/(rijsq*rjksq) + &
(DEL(atl,atk)-DEL(atl,ati))*riju/(rijsq*rjksq) - &
COS(phi)*( (DEL(atl,atj)-DEL(atl,ati))*riju/(rijsq*rijsq) + &
(DEL(atl,atk)-DEL(atl,ati))*riku/(rjksq*rjksq)) )
atom(atl) % fang(loop) = atom(atl) % fang(loop) + fxyz
end do
end do
! Urey-Bradley bonding ...
if( molecule(i) % angle_type(j) == "urba" ) then
rik(:) = atom(atk) % xyz(:) - atom(atj) % xyz(:)
rik(:) = rik(:) - MM % box(:) * DNINT( rik(:) * MM % ibox(:) ) * PBC(:)
rikq = rik(1)*rik(1) + rik(2)*rik(2) + rik(3)*rik(3)
riksq = SQRT(rikq)
coephi0 = molecule(i) % kang0(j,3) * ( riksq - molecule(i) % kang0(j,4) )/riksq
rterm0 = HALF*molecule(i)%kang0(j,3) * ( riksq - molecule(i)%kang0(j,4) )**2
atom(atk) % fang(:) = atom(atk) % fang(:) - coephi0*rik(:)
atom(atj) % fang(:) = atom(atj) % fang(:) + coephi0*rik(:)
angpot = angpot + rterm0
end if
end select
end if
end do
end do
!====================================================================
! Dihedral Potential Angle ...
! USING IUPAC first convention for dihedral definitions: trans = 180 deg ...
do i = 1 , MM % N_of_molecules
do j = 1 , molecule(i) % Ndiheds
ati = molecule(i) % diheds(j,1)
atj = molecule(i) % diheds(j,2)
atk = molecule(i) % diheds(j,3)
atl = molecule(i) % diheds(j,4)
if ( atom(atj) % flex .OR. atom(ati) % flex .OR. atom(atk) % flex .OR. atom(atl) % flex ) then
! Definition of vector rij = ri - rj
rij(:) = atom(ati) % xyz(1:3) - atom(atj) % xyz(1:3)
rij(:) = rij(1:3) - MM % box(1:3) * DNINT( rij(1:3) * MM % ibox(1:3) ) * PBC(1:3)
! Definition of vector rjk = rj - rk
rjk(:) = atom(atj) % xyz(1:3) - atom(atk) % xyz(1:3)
rjk(:) = rjk(1:3) - MM % box(1:3) * DNINT( rjk(1:3) * MM % ibox(1:3) ) * PBC(1:3)
rjkq = rjk(1)*rjk(1) + rjk(2)*rjk(2) + rjk(3)*rjk(3)
rjksq = 1.d0 / SQRT(rjkq)
rjksq2 = rjksq * rjksq
! Definition of vector rkl = rk - rl
rkl(:) = atom(atk) % xyz(1:3) - atom(atl) % xyz(1:3)
rkl(:) = rkl(1:3) - MM % box(1:3) * DNINT( rkl(1:3) * MM % ibox(1:3) ) * PBC(1:3)
! Cross Product M = | rij X rjk | :: First dihedral vector ...
rijk(1) = rij(2) * rjk(3) - rij(3) * rjk(2)
rijk(2) = rij(3) * rjk(1) - rij(1) * rjk(3)
rijk(3) = rij(1) * rjk(2) - rij(2) * rjk(1)
rijkj = rijk(1)*rijk(1) + rijk(2)*rijk(2) + rijk(3)*rijk(3)
rijkj = 1.d0 / SQRT(rijkj)
rijkj2 = rijkj * rijkj
! Cross Product N = | rjk X rkl | :: Second dihedral vector ...
rjkl(1) = rjk(2) * rkl(3) - rjk(3) * rkl(2)
rjkl(2) = rjk(3) * rkl(1) - rjk(1) * rkl(3)
rjkl(3) = rjk(1) * rkl(2) - rjk(2) * rkl(1)
rjkkl = rjkl(1)*rjkl(1) + rjkl(2)*rjkl(2) + rjkl(3)*rjkl(3)
rjkkl = 1.d0 / SQRT(rjkkl)
rjkkl2 = rjkkl * rjkkl
! Cross Product O = | rjk X rkl | X | rij X rjk |
rijkl(1) = rjkl(2) * rijk(3) - rjkl(3) * rijk(2)
rijkl(2) = rjkl(3) * rijk(1) - rjkl(1) * rijk(3)
rijkl(3) = rjkl(1) * rijk(2) - rjkl(2) * rijk(1)
rijkl2 = rijkl(1)*rijkl(1)+rijkl(2)*rijkl(2)+rijkl(3)*rijkl(3)
rijkll = SQRT(rijkl2)
! PHI is the dihedral angle defined by PHI = ACOS(B), where B(rij,rjk,rkl) = [ (rij X rjk).(rjk X rkl) / |rij X rjk||rjk X rkl| ]
! and the sign of PHI is positive if the vector O is in the same direction as the bond vector rjk
coephi = sum( rijk(:)*rjkl(:) )
cosphi = coephi * rijkj * rjkkl
If( Abs(cosphi) > 1.0d0 ) cosphi=Sign(1.0d0,cosphi)
sinphi = sum( rjk(:)*rijkl(:) ) * rjksq * rijkj * rjkkl
phi = ATAN2( sinphi,cosphi )
! Avoid singularity in sinphi
sinphi = sign( max(1.d-10 , abs(sinphi) ) , sinphi )
rsinphi = 1.d0 / sinphi
! selection of potential energy function type
if( MM_input_format == "GMX" ) then
CALL gmx
else
CALL not_gmx
end if
! Calculate atomic forces ...
f1x = gamma * ( (-rjkl(2) * rjk(3) + rjkl(3) * rjk(2)) - (-rijk(2) * rjk(3) + rijk(3) * rjk(2)) * coephi * rijkj2)
f1y = gamma * ( ( rjkl(1) * rjk(3) - rjkl(3) * rjk(1)) - ( rijk(1) * rjk(3) - rijk(3) * rjk(1)) * coephi * rijkj2)
f1z = gamma * ( (-rjkl(1) * rjk(2) + rjkl(2) * rjk(1)) - (-rijk(1) * rjk(2) + rijk(2) * rjk(1)) * coephi * rijkj2)
f3x = gamma * ( (-rjkl(2) * rij(3) + rjkl(3) * rij(2)) - (-rijk(2) * rij(3) + rijk(3) * rij(2)) * coephi * rijkj2)
f3y = gamma * ( ( rjkl(1) * rij(3) - rjkl(3) * rij(1)) - ( rijk(1) * rij(3) - rijk(3) * rij(1)) * coephi * rijkj2)
f3z = gamma * ( (-rjkl(1) * rij(2) + rjkl(2) * rij(1)) - (-rijk(1) * rij(2) + rijk(2) * rij(1)) * coephi * rijkj2)
f2x = gamma * ( (-rijk(2) * rkl(3) + rijk(3) * rkl(2)) - (-rjkl(2) * rkl(3) + rjkl(3) * rkl(2)) * coephi * rjkkl2)
f2y = gamma * ( ( rijk(1) * rkl(3) - rijk(3) * rkl(1)) - ( rjkl(1) * rkl(3) - rjkl(3) * rkl(1)) * coephi * rjkkl2)
f2z = gamma * ( (-rijk(1) * rkl(2) + rijk(2) * rkl(1)) - (-rjkl(1) * rkl(2) + rjkl(2) * rkl(1)) * coephi * rjkkl2)
f4x = gamma * ( (-rijk(2) * rjk(3) + rijk(3) * rjk(2)) - (-rjkl(2) * rjk(3) + rjkl(3) * rjk(2)) * coephi * rjkkl2)
f4y = gamma * ( ( rijk(1) * rjk(3) - rijk(3) * rjk(1)) - ( rjkl(1) * rjk(3) - rjkl(3) * rjk(1)) * coephi * rjkkl2)
f4z = gamma * ( (-rijk(1) * rjk(2) + rijk(2) * rjk(1)) - (-rjkl(1) * rjk(2) + rjkl(2) * rjk(1)) * coephi * rjkkl2)
atom(ati) % fdihed(1) = atom(ati) % fdihed(1) + f1x
atom(ati) % fdihed(2) = atom(ati) % fdihed(2) + f1y
atom(ati) % fdihed(3) = atom(ati) % fdihed(3) + f1z
atom(atj) % fdihed(1) = atom(atj) % fdihed(1) - f1x - f3x + f2x
atom(atj) % fdihed(2) = atom(atj) % fdihed(2) - f1y - f3y + f2y
atom(atj) % fdihed(3) = atom(atj) % fdihed(3) - f1z - f3z + f2z
atom(atk) % fdihed(1) = atom(atk) % fdihed(1) - f2x - f4x + f3x
atom(atk) % fdihed(2) = atom(atk) % fdihed(2) - f2y - f4y + f3y
atom(atk) % fdihed(3) = atom(atk) % fdihed(3) - f2z - f4z + f3z
atom(atl) % fdihed(1) = atom(atl) % fdihed(1) + f4x
atom(atl) % fdihed(2) = atom(atl) % fdihed(2) + f4y
atom(atl) % fdihed(3) = atom(atl) % fdihed(3) + f4z
dihpot = dihpot + pterm
end if
end do
end do
!====================================================================
! Nonbonding Interactions
! parameters:
! rcut = cutoff radius for vdW and Coulomb interactions (defined in card.intp)
! rcutsq = rcut*rcut
! FScut(i,j) = LJ/Bck Force at a spherical Surface of radius rcut for each MM atom pair
! VScut(i,j) = LJ/Bck energy at a spherical Surface of radius rcut for each MM atom pair
! rij(:)/dij is the direction versor of the atomic pair ij
!====================================================================
! Non-bonded 1,4 intramolecular interactions ...
If( allocated(SpecialPairs14) ) there_are_NB_SpecialPairs14 = .true.
do i = 1 , MM % N_of_molecules
do j = 1 , molecule(i) % Nbonds14
ati = molecule(i) % bonds14(j,1)
atj = molecule(i) % bonds14(j,2)
if ( atom(atj) % flex .OR. atom(ati) % flex ) then
rij(:) = atom(ati) % xyz(:) - atom(atj) % xyz(:)
rij(:) = rij(:) - MM % box(:) * DNINT( rij(:) * MM % ibox(:) ) * PBC(:)
rij2 = sum( rij(:)**2 )
call Lennard_Jones_14 (rij2 , ati , atj , fs)
atom(ati) % fnonbd14(1:3) = atom(ati) % fnonbd14(1:3) + fs * rij(1:3)
atom(atj) % fnonbd14(1:3) = atom(atj) % fnonbd14(1:3) - fs * rij(1:3)
call Coulomb14 (rij2 , ati , atj , Fcoul)
atom(ati) % fnonch14(1:3) = atom(ati) % fnonch14(1:3) + Fcoul * rij(1:3)
atom(atj) % fnonch14(1:3) = atom(atj) % fnonch14(1:3) - Fcoul * rij(1:3)
end if
end do
end do
!====================================================================
! Non-bonding intramolecular interactions ...
! Van der Walls , Buckingham , Electrostatic
allocate( tmp_vdw (MM%N_of_atoms,3,numthr) , source = D_zero )
allocate( tmp_ele (MM%N_of_atoms,3,numthr) , source = D_zero )
If( allocated(SpecialPairs) ) there_are_NB_SpecialPairs = .true.
do i = 1 , MM % N_of_molecules
if ( molecule(i) % NintraIJ == 0 ) cycle
!$OMP parallel DO &
!$OMP default (shared) &
!$OMP private (j , ithr , ati , atj , rij , rij2 , fs , Fcoul , E_vdw , E_coul) &
!$OMP reduction (+: LJ_intra , Coul_intra)
do j = 1 , molecule(i) % NintraIJ
ithr = OMP_get_thread_num() + 1
ati = molecule(i) % IntraIJ(j,1)
atj = molecule(i) % IntraIJ(j,2)
if ( atom(atj) % flex .OR. atom(ati) % flex ) then
rij(:) = atom(ati) % xyz(:) - atom(atj) % xyz(:)
rij(:) = rij(:) - MM % box(:) * DNINT( rij(:) * MM % ibox(:) ) * PBC(:)
rij2 = sum( rij(:)**2 )
if ( rij2 < rcutsq ) then
select case( molecule(i)% intraIJ(j,3) )
case(1)
call Lennard_Jones( rij2 , ati , atj , fs , E_vdw )
case(2)
call Buckingham( rij2 , ati , atj , fs , E_vdw )
case(0) ! <== electrostatic
fs = d_zero
E_vdw = d_zero
end select
tmp_vdw(ati,1:3,ithr) = tmp_vdw(ati,1:3,ithr) + fs * rij(:)
tmp_vdw(atj,1:3,ithr) = tmp_vdw(atj,1:3,ithr) - fs * rij(:)
LJ_intra = LJ_intra + E_vdw*factor3 ! <== LJ and/or Buck energy
! Coulomb Interaction
call Coulomb_DSF( rij2 , ati , atj , Fcoul , E_coul )
tmp_ele(ati,1:3,ithr) = tmp_ele(ati,1:3,ithr) + Fcoul * rij(:)
tmp_ele(atj,1:3,ithr) = tmp_ele(atj,1:3,ithr) - Fcoul * rij(:)
Coul_intra = Coul_intra + E_coul*factor3 ! <== Coulomb energy
end if
end if
end do
!$OMP end parallel do
end do
! force units = J/mts = Newtons ...
do i = 1, MM % N_of_atoms
do k=1,numthr
atom(i)% fnonbd(1:3) = atom(i)% fnonbd(1:3) + tmp_vdw(i,1:3,k)
atom(i)% fnonch(1:3) = atom(i)% fnonch(1:3) + tmp_ele(i,1:3,k)
enddo
end do
deallocate( tmp_vdw , tmp_ele )
!====================================================================
! Morse Intra/Inter potential for H transfer ...
If( allocated(MorsePairs) ) then
do i = 1 , MM % N_of_atoms - 1
do j = i+1 , MM % N_of_atoms
read_loop2: do n = 1, size(MorsePairs)
flag1 = ( adjustl( MorsePairs(n) % MMSymbols(1) ) == adjustl( atom(i) % MMSymbol ) ) .AND. &
( adjustl( MorsePairs(n) % MMSymbols(2) ) == adjustl( atom(j) % MMSymbol ) )
flag2 = ( adjustl( MorsePairs(n) % MMSymbols(2) ) == adjustl( atom(i) % MMSymbol ) ) .AND. &
( adjustl( MorsePairs(n) % MMSymbols(1) ) == adjustl( atom(j) % MMSymbol ) )
if ( flag1 .OR. flag2 ) then
ati = atom(i) % my_id
atj = atom(j) % my_id
rij(:) = atom(ati) % xyz(:) - atom(atj) % xyz(:)
rij(:) = rij(:) - MM % box(:) * DNINT( rij(:) * MM % ibox(:) ) * PBC(:)
rij2 = sum( rij(:)**2 )
dij = sqrt(rij2)
MorsA = MorsePairs(n) % Parms(1)
MorsB = MorsePairs(n) % Parms(2)
MorsC = MorsePairs(n) % Parms(3)
! Morse potential ...
qterm0 = exp( - MorsC*(dij-MorsB) )
qterm = MorsA*( d_one - qterm0 )**2
coephi = TWO * MorsA*MorsC * qterm0 * (d_one - qterm0)
atom(ati) % fMorse(:) = atom(ati) % fMorse(:) - coephi*rij(:)/dij
atom(atj) % fMorse(:) = atom(atj) % fMorse(:) + coephi*rij(:)/dij
Morspot = Morspot + qterm*factor3
end if
end do read_loop2
end do
end do
end If
!
!====================================================================
! factor used to compensate the factor1 and factor2 factors ...
! factor3 = 1.0d-20
pot_INTRA = (bdpot + angpot + dihpot)*factor3 + LJ_14 + LJ_intra + Coul_14 + Coul_intra + Morspot
pot_total = pot_INTER + pot_INTRA - Vself
pot_total = pot_total * (mol*micro/MM % N_of_molecules)
if( QMMM ) then
select case (driver)
case( "slice_CSDM" )
CALL Ehrenfest_master( system , size(basis) )
CALL DecoherenceForce( system , MO_bra , MO_ket , QM%erg , PST )
case( "slice_AO")
CALL EhrenfestForce( system , basis , QM , MO_bra , MO_ket )
case("slice_FSSH")
CALL SH_Force( system , basis , MO_bra , MO_ket , QM , t_rate )
end select
endif
! Get total MM force; force units = J/mts = Newtons ...
do i = 1 , MM % N_of_atoms
atom(i)% f_MM(:) = atom(i)% f_MM(:) + (atom(i) % fbond(:) + &
atom(i) % fang(:) + &
atom(i) % fdihed(:) + &
atom(i) % fnonbd14(:) + &
atom(i) % fnonch14(:) + &
atom(i) % fnonbd(:) + &
atom(i) % fMorse(:) + &
atom(i) % fnonch(:) &
) * Angs_2_mts
atom(i)% ftotal(:) = atom(i)% f_MM(:)
enddo
end subroutine ForceINTRA
!
!
!
!==========================================================
subroutine Coulomb_DSF (rij2 , ati , atj , fcoul , E_coul)
!==========================================================
implicit none
real*8 , intent(in) :: rij2
integer , intent(in) :: ati
integer , intent(in) :: atj
real*8 , intent(out) :: fcoul
real*8 , intent(out) :: E_coul
! local variables ...
real*8 :: chrgi , chrgj , ir2 , KRIJ , expar , dij
! Coulomb damped shifted field, V_dsf ...
! the damped and cutoff-neutralized Coulomb potential ...
! incorporates both image charges at Rc surface and damping of electrostatic interaction ...
! for details: JPC 124, 234104 (2006)
chrgi = atom(ati)% charge
chrgj = atom(atj)% charge
dij = sqrt(rij2)
ir2 = 1.d0 / rij2
KRIJ = KAPPA * dij
expar = EXP(-KRIJ**2)
!Force
Fcoul = coulomb * chrgi * chrgj * (ir2/dij)
! damped Fcoul
Fcoul = Fcoul * ( ERFC(KRIJ) + TWO*rsqPI*KAPPA*dij*expar )
! shifted force: F_sf(R) = F(R) - F(Rc) ...
Fcoul = Fcoul - (frecut * chrgi * chrgj / dij)
!Energy
E_coul = (coulomb*chrgi*chrgj/dij) * ERFC(KRIJ)
! Coulomb shifted potential: V_sf(R) = V(R) - V(Rc) - (dV/dR)[Rc]x(R-Rc) ...
E_coul = E_coul - (vrecut*chrgi*chrgj) + (frecut*chrgi*chrgj*( dij-rcut ))
end subroutine Coulomb_DSF
!
!
!
!
!===============================================
subroutine Coulomb14 (rij2 , ati , atj , Fcoul)
!===============================================
implicit none
real*8 , intent(in) :: rij2
integer , intent(in) :: ati
integer , intent(in) :: atj
real*8 , intent(out) :: Fcoul
! local variables ...
real*8 :: chrgi , chrgj , ir2 , KRIJ , expar , dij , E_coul
! Coulomb damped field for 1-4 pairs ...
chrgi = atom(ati)% charge
chrgj = atom(atj)% charge
dij = sqrt(rij2)
ir2 = 1.d0 / rij2
KRIJ = KAPPA * dij
expar = EXP(-KRIJ**2)
! for preserving 1-4 Coulomb interactions mind the parameters below
!erfc(kappa*dij) ~ 0.98 for kappa = 0.005 and dij = 2.5
!Force
Fcoul = coulomb * chrgi * chrgj * ( ir2/dij )
! damped Fcoul
Fcoul = Fcoul * ( ERFC(KRIJ) + TWO*rsqPI*KAPPA*dij*expar ) * MM%fudgeQQ
!Energy
E_coul = (coulomb*chrgi*chrgj/dij) * ERFC(KRIJ) * MM%fudgeQQ
Coul_14 = Coul_14 + E_coul*factor3
end subroutine Coulomb14
!
!
!
!
!========================================================
subroutine Lennard_Jones (rij2 , ati , atj , fs , E_vdw)
!========================================================
implicit none
real*8 , intent(in) :: rij2
integer , intent(in) :: ati
integer , intent(in) :: atj
real*8 , intent(out) :: fs
real*8 , intent(out) :: E_vdw
! local variables ...
integer :: n , ati1 , atj1
real*8 :: sr2 , sr6 , sr12 , dij , eps
logical :: flag1 , flag2
! Lennard Jones ...
select case ( MM % CombinationRule )
case (2)
! AMBER FF :: GMX COMB-RULE 2
sr2 = (atom(ati)%sig + atom(atj)%sig)**2 / rij2
case (3)
! OPLS FF :: GMX COMB-RULE 3
sr2 = (atom(ati)%sig * atom(atj)%sig)**2 / rij2
end select
eps = atom(ati)%eps * atom(atj)%eps
If( there_are_NB_SpecialPairs ) then ! <== check whether (I,J) is a SpecialPair ...
read_loop: do n = 1, size(SpecialPairs)
flag1 = ( adjustl( SpecialPairs(n) % MMSymbols(1) ) == adjustl( atom(ati) % MMSymbol ) ) .AND. &
( adjustl( SpecialPairs(n) % MMSymbols(2) ) == adjustl( atom(atj) % MMSymbol ) )
flag2 = ( adjustl( SpecialPairs(n) % MMSymbols(2) ) == adjustl( atom(ati) % MMSymbol ) ) .AND. &
( adjustl( SpecialPairs(n) % MMSymbols(1) ) == adjustl( atom(atj) % MMSymbol ) )
if ( flag1 .OR. flag2 ) then ! <== apply SpecialPair parms ...
sr2 = SpecialPairs(n)%Parms(1)**2 / rij2
eps = SpecialPairs(n)%Parms(2)
exit read_loop
end if
end do read_loop
end if
dij = sqrt(rij2)
sr6 = sr2 * sr2 * sr2
sr12 = sr6 * sr6
!Forces
fs = 24.d0 * eps * ( TWO * sr12 - sr6 )
! including cut-off ...
ati1 = atom(ati) % my_intra_id + species_offset( atom(ati)%my_species )
atj1 = atom(atj) % my_intra_id + species_offset( atom(atj)%my_species )
! shifted force: F_sf(R) = F(R) - F(Rc) ...
fs = fs/rij2 - fscut(ati1,atj1)/dij
!Energy
E_vdw = 4.d0 * eps * ( sr12 - sr6 )
! LJ shifted potential: V_sf(R) = V(R) - V(Rc) - (dV/dR)[Rc]x(R-Rc) ...
E_vdw = E_vdw - vscut(ati1,atj1) + fscut(ati1,atj1)*( dij - rcut )
end subroutine Lennard_Jones
!
!
!
!
!===================================================
subroutine Lennard_Jones_14 (rij2 , ati , atj , fs)
!===================================================
implicit none
real*8 , intent(in) :: rij2
integer , intent(in) :: ati
integer , intent(in) :: atj
real*8 , intent(out) :: fs
! local variables ...
integer :: n
real*8 :: sr2 , sr6 , sr12 , eps , E_vdw
logical :: flag1 , flag2
! Lennard Jones for 1-4 pairs ...
select case ( MM % CombinationRule )
case (2)
! AMBER FF :: GMX COMB-RULE 2
sr2 = (atom(ati)%sig14 + atom(atj)%sig14)**2 / rij2
case (3)
! OPLS FF :: GMX COMB-RULE 3
sr2 = (atom(ati)%sig14 * atom(atj)%sig14)**2 / rij2
end select
eps = atom(ati)%eps14 * atom(atj)%eps14
If( there_are_NB_SpecialPairs14 ) then ! <== check whether (I,J) is a SpecialPair ...
read_loop1: do n = 1, size(SpecialPairs14)
flag1 = ( adjustl( SpecialPairs14(n) % MMSymbols(1) ) == adjustl( atom(ati) % MMSymbol ) ) .AND. &
( adjustl( SpecialPairs14(n) % MMSymbols(2) ) == adjustl( atom(atj) % MMSymbol ) )
flag2 = ( adjustl( SpecialPairs14(n) % MMSymbols(2) ) == adjustl( atom(ati) % MMSymbol ) ) .AND. &
( adjustl( SpecialPairs14(n) % MMSymbols(1) ) == adjustl( atom(atj) % MMSymbol ) )
if ( flag1 .OR. flag2 ) then ! <== apply SpecialPair parms ...
sr2 = SpecialPairs14(n)%Parms(1)**2 / rij2
eps = SpecialPairs14(n)%Parms(2)
exit read_loop1
end if
end do read_loop1
end if
sr6 = sr2 * sr2 * sr2
sr12 = sr6 * sr6
!Forces
fs = 24.d0 * eps * ( TWO * sr12 - sr6 )
fs = (fs / rij2) * MM % fudgeLJ
!Energy
E_vdw = 4.d0 * eps * ( sr12 - sr6 ) * MM % fudgeLJ
LJ_14 = LJ_14 + E_vdw*factor3 ! <== LJ energy
end subroutine Lennard_Jones_14
!
!
!
!
!=====================================================
subroutine Buckingham (rij2 , ati , atj , fs , E_vdw)
!=====================================================
implicit none
real*8 , intent(in) :: rij2
integer , intent(in) :: ati
integer , intent(in) :: atj
real*8 , intent(out) :: fs
real*8 , intent(out) :: E_vdw
! local variables ...
real*8 :: Aij , Bij , Cij
integer :: n , ati1 , atj1
real*8 :: ir2 , ir6 , ir8 , dij
logical :: flag1 , flag2
! Bukingham Potential and Forces ...
! Combination Rules
Aij = atom(ati)% BuckA * atom(atj)% BuckA
Bij = atom(ati)% BuckB + atom(atj)% BuckB
Cij = atom(ati)% BuckC * atom(atj)% BuckC
If( there_are_NB_SpecialPairs ) then ! <== check whether (I,J) is a SpecialPair ...
read_loop: do n = 1, size(SpecialPairs)
flag1 = ( adjustl( SpecialPairs(n) % MMSymbols(1) ) == adjustl( atom(ati) % MMSymbol ) ) .AND. &
( adjustl( SpecialPairs(n) % MMSymbols(2) ) == adjustl( atom(atj) % MMSymbol ) )
flag2 = ( adjustl( SpecialPairs(n) % MMSymbols(2) ) == adjustl( atom(ati) % MMSymbol ) ) .AND. &
( adjustl( SpecialPairs(n) % MMSymbols(1) ) == adjustl( atom(atj) % MMSymbol ) )
if ( flag1 .OR. flag2 ) then ! <== apply SpecialPair parms ...
Aij = SpecialPairs(n)% Parms(1)
Bij = SpecialPairs(n)% Parms(2)
Cij = SpecialPairs(n)% Parms(3)
exit read_loop
end if
end do read_loop
end if
dij = sqrt(rij2)
ir2 = 1.d0 / rij2
ir6 = ir2 * ir2 * ir2
ir8 = ir2 * ir2 * ir2 * ir2
!Force
fs = Aij*Bij*exp(-Bij*dij) / dij - SIX*Cij*ir8
ati1 = atom(ati) % my_intra_id + species_offset( atom(ati)%my_species )
atj1 = atom(atj) % my_intra_id + species_offset( atom(atj)%my_species )
! shifted force: F_sf(R) = F(R) - F(Rc) ...
fs = fs - fscut(ati1,atj1)/dij
!Energy
E_vdw = Aij*exp(-Bij*dij) - Cij*ir6
! Buckingham shifted potential: V_sf(R) = V(R) - V(Rc) - (dV/dR)[Rc]x(R-Rc) ...
E_vdw = E_vdw - vscut(ati1,atj1) + fscut(ati1,atj1)*( dij - rcut )
end subroutine Buckingham
!
!
!
!==============
subroutine gmx
!==============
implicit none
! local variables ...
real*8 :: psi, cos_Psi, dtheta
real*8 :: term, term1, term2, term3, term4
select case( adjustl(molecule(i) % Dihedral_Type(j)) )
case ('cos') ! V = k_phi * [ 1 + cos( n * phi - phi_s ) ]
! Eq. 4.60 (GMX 5.0.5 manual)
term = int(molecule(i) % kdihed0(j,3)) * phi - molecule(i) % kdihed0(j,1)
pterm = molecule(i) % kdihed0(j,2) * ( 1.d0 + cos(term) )
proper_dih = proper_dih + pterm
gamma = - molecule(i) % kdihed0(j,2) * int(molecule(i) % kdihed0(j,3)) * sin(term) * rsinphi * rijkj * rjkkl
case ('harm') ! V = 1/2.k( xi - xi_0 )²
! Eq. 4.59 (GMX 5.0.5 manual)
dtheta = ( phi - molecule(i) % kdihed0(j,1) )
dtheta = dtheta - Dnint( dtheta * 1.d0/TWOPI ) * TWOPI
term = molecule(i) % kdihed0(j,2) * dtheta
pterm = 0.5d0 * term * dtheta
harm_dih = harm_dih + pterm
gamma = term * rsinphi * rijkj * rjkkl
case('cos3') ! V = C0 + C1*cos(phi - 180) + C2*cos^2(phi - 180) + C3*cos^3(phi - 180) + C4*cos^4(phi - 180) + C5*cos(phi - 180)
! Eq. 4.61 (GMX 5.0.5 manual)
psi = phi - PI
cos_Psi = cos(psi)
pterm = molecule(i) % kdihed0(j,1) + &
molecule(i) % kdihed0(j,2) * cos_Psi + &
molecule(i) % kdihed0(j,3) * cos_Psi * cos_Psi + &
molecule(i) % kdihed0(j,4) * cos_Psi * cos_Psi * cos_Psi + &
molecule(i) % kdihed0(j,5) * cos_Psi * cos_Psi * cos_Psi * cos_Psi + &
molecule(i) % kdihed0(j,6) * cos_Psi * cos_Psi * cos_Psi * cos_Psi * cos_Psi
ryck_dih = ryck_dih + pterm
gamma = - sin(psi) * ( molecule(i) % kdihed0(j,2) + &
2.0d0 * molecule(i) % kdihed0(j,3) * cos_Psi + &
3.0d0 * molecule(i) % kdihed0(j,4) * cos_Psi * cos_Psi + &
4.0d0 * molecule(i) % kdihed0(j,5) * cos_Psi * cos_Psi * cos_Psi + &
5.0d0 * molecule(i) % kdihed0(j,6) * cos_Psi * cos_Psi * cos_Psi * cos_PSi ) * rsinphi * rijkj * rjkkl
case ('imp') ! V = k_phi * [ 1 + cos( n * phi - phi_s ) ] (improper)
! Eq. 4.60 (GMX 5.0.5 manual)
term = int(molecule(i) % kdihed0(j,3)) * phi - molecule(i) % kdihed0(j,1)
pterm = molecule(i) % kdihed0(j,2) * ( 1.d0 + cos(term) )
imp_dih = imp_dih + pterm
gamma = - molecule(i) % kdihed0(j,2) * int(molecule(i) % kdihed0(j,3)) * sin(term) * rsinphi * rijkj * rjkkl
case ('chrm') ! V = k_phi * [ 1 + cos( n * phi - phi_s ) ] (multiple)
! Eq. 4.60 (GMX 5.0.5 manual)
term = int(molecule(i) % kdihed0(j,3)) * phi - molecule(i) % kdihed0(j,1)
term1 = int(molecule(i) % kdihed0(j,6)) * phi - molecule(i) % kdihed0(j,4)
term2 = int(molecule(i) % kdihed0(j,9)) * phi - molecule(i) % kdihed0(j,7)
term3 = int(molecule(i) % kdihed0(j,12)) * phi - molecule(i) % kdihed0(j,10)
term4 = int(molecule(i) % kdihed0(j,15)) * phi - molecule(i) % kdihed0(j,13)
pterm = molecule(i) % kdihed0(j,2) * ( 1.d0 + cos(term) )
pterm = pterm + molecule(i) % kdihed0(j,5) * ( 1.d0 + cos(term1) )
pterm = pterm + molecule(i) % kdihed0(j,8) * ( 1.d0 + cos(term2) )
pterm = pterm + molecule(i) % kdihed0(j,11) * ( 1.d0 + cos(term3) )
pterm = pterm + molecule(i) % kdihed0(j,14) * ( 1.d0 + cos(term4) )
proper_dih = proper_dih + pterm
gamma = - molecule(i) % kdihed0(j,2) * int(molecule(i) % kdihed0(j,3)) * sin(term) * rsinphi * rijkj * rjkkl
gamma = gamma - molecule(i) % kdihed0(j,5) * int( molecule(i) % kdihed0(j,6)) * sin(term1) * rsinphi * rijkj * rjkkl
gamma = gamma - molecule(i) % kdihed0(j,8) * int( molecule(i) % kdihed0(j,9)) * sin(term2) * rsinphi * rijkj * rjkkl
gamma = gamma - molecule(i) % kdihed0(j,11) * int(molecule(i) % kdihed0(j,12)) * sin(term3) * rsinphi * rijkj * rjkkl
gamma = gamma - molecule(i) % kdihed0(j,14) * int(molecule(i) % kdihed0(j,15)) * sin(term4) * rsinphi * rijkj * rjkkl
end select
end subroutine gmx
!
!
!
!==================
subroutine not_gmx
!==================
implicit none
! local variables ...
real*8 :: eme, dphi
real*8 :: A0, A1, A2, A3, C0, C1, C2, C3, C4, C5
real*8 :: term, term1, term2, term3, term4 !, dphi1, dphi2
select case( adjustl(molecule(i) % Dihedral_Type(j)) )
case ('cos') ! V = k[1 + cos(n.phi - theta)]
term = int(molecule(i) % kdihed0(j,3)) * phi - molecule(i) % kdihed0(j,1)
pterm = molecule(i) % kdihed0(j,2) * ( 1.d0 + cos(term) )
proper_dih = proper_dih + pterm
gamma = - molecule(i) % kdihed0(j,2) * int(molecule(i) % kdihed0(j,3)) * sin(term) * rsinphi * rijkj * rjkkl
case('harm') ! V = 1/2.k(phi - phi0)²
stop "dead end"
! dphi = phi - molecule(i) % kdihed0(j,1)
! dphi = dphi - DNINT(dphi * rtwopi) * twopi
! dphi1 = phi - molecule(i) % kdihed0(j,3)
! dphi1 = dphi1 - DNINT(dphi1 * rtwopi) * twopi
! dphi2 = phi - molecule(i) % kdihed0(j,5)
! dphi2 = dphi2 - DNINT(dphi2 * rtwopi) * twopi
! term = molecule(i) % kdihed0(j,2) * dphi
! term = term + molecule(i) % kdihed0(j,4) * dphi1
! term = term + molecule(i) % kdihed0(j,6) * dphi2
! pterm = HALF * term * dphi
! pterm = pterm + HALF * term1 * dphi1
! pterm = pterm + HALF * term2 * dphi2
! harm_dih = harm_dih + pterm
! gamma = term * rsinphi * rijkj * rjkkl
case('hcos') ! V = 1/2.k[cos(phi) - cos(phi0)]²
dphi = cos(phi) - cos( molecule(i) % kdihed0(j,2) )
term = molecule(i) % kdihed0(j,1) * dphi
pterm = 0.5d0 * term * dphi
gamma = term * rijkj * rjkkl
case('cos3') ! V = 1/2.A1[1 + cos(phi)] + 1/2.A2[1 - cos(2.phi)] + 1/2.A3[1 + cos(3.phi)]
pterm = 0.5d0 * ( molecule(i) % kdihed0(j,1) * ( 1.d0 + cos(phi) ) + &
molecule(i) % kdihed0(j,2) * ( 1.d0 - cos(2.d0*phi) ) + &
molecule(i) % kdihed0(j,3) * ( 1.d0 + cos(3.d0*phi) ) )
gamma = 0.5d0 * ( molecule(i) % kdihed0(j,1) * sin(phi) - &
2.0d0 * molecule(i) % kdihed0(j,2) * sin(2.d0*phi) + &
3.0d0 * molecule(i) % kdihed0(j,3) * sin(3.d0*phi) ) * rsinphi * rijkj * rjkkl
case('ryck') ! V = sum_i^5 Ci.[cos(phi)]^i
eme = cos(phi)
C0 = molecule(i) % kdihed0(j,1) ; C1 = molecule(i) % kdihed0(j,2) ; C2 = molecule(i) % kdihed0(j,3)
C3 = molecule(i) % kdihed0(j,4) ; C4 = molecule(i) % kdihed0(j,5) ; C5 = molecule(i) % kdihed0(j,6)
pterm = C0 - C1 * eme + C2 * eme**2 - C3 * eme**3 + C4 * eme**4 - C5 * eme**5
ryck_dih = ryck_dih + pterm
gamma = - ( -C1 + 2.d0 * C2 * eme - 3.d0 * C3 * eme**2 + 4.d0 * C4 * eme**3 - 5.d0 * C5 * eme**4 ) * rijkj * rjkkl
case('opls') ! V = A0 + 1/2{A1[1 + cos(phi)] + A2[1 - cos(2.phi)] + A3[1 + cos(3.phi)]}
dphi = phi - molecule(i) % kdihed0(j,5)
A0 = molecule(i) % kdihed0(j,1) ; A1 = molecule(i) % kdihed0(j,2) ; A2 = molecule(i) % kdihed0(j,3)
A3 = molecule(i) % kdihed0(j,4)
pterm = A0 + 0.5d0 * ( A1 * (1.d0 + cos(dphi)) + A2 * (1.d0 - cos(2.d0*dphi)) + A3 * (1.d0 + cos(3.d0*dphi)) )
gamma = 0.5d0 * ( A1 * sin(dphi) - 2.d0 * A2 * sin(2.d0*dphi) + 3.d0 * A3 * sin(3.d0*dphi) ) * rsinphi * rijkj * rjkkl
case ('chrm') ! V = k_phi * [ 1 + cos( n * phi - phi_s ) ] (multiple)
! Eq. 4.60 (GMX 5.0.5 manual)
term = int(molecule(i) % kdihed0(j,3)) * phi - molecule(i) % kdihed0(j,1)
term1 = int(molecule(i) % kdihed0(j,6)) * phi - molecule(i) % kdihed0(j,4)
term2 = int(molecule(i) % kdihed0(j,9)) * phi - molecule(i) % kdihed0(j,7)
term3 = int(molecule(i) % kdihed0(j,12)) * phi - molecule(i) % kdihed0(j,10)
term4 = int(molecule(i) % kdihed0(j,15)) * phi - molecule(i) % kdihed0(j,13)
pterm = molecule(i) % kdihed0(j,2) * ( 1.d0 + cos(term) )
pterm = pterm + molecule(i) % kdihed0(j,5) * ( 1.d0 + cos(term1) )
pterm = pterm + molecule(i) % kdihed0(j,8) * ( 1.d0 + cos(term2) )
pterm = pterm + molecule(i) % kdihed0(j,11) * ( 1.d0 + cos(term3) )
pterm = pterm + molecule(i) % kdihed0(j,14) * ( 1.d0 + cos(term4) )
proper_dih = proper_dih + pterm
gamma = - molecule(i) % kdihed0(j,2) * int(molecule(i) % kdihed0(j,3)) * sin(term) * rsinphi * rijkj * rjkkl
gamma = gamma - molecule(i) % kdihed0(j,5) * int( molecule(i) % kdihed0(j,6)) * sin(term1) * rsinphi * rijkj * rjkkl
gamma = gamma - molecule(i) % kdihed0(j,8) * int( molecule(i) % kdihed0(j,9)) * sin(term2) * rsinphi * rijkj * rjkkl
gamma = gamma - molecule(i) % kdihed0(j,11) * int(molecule(i) % kdihed0(j,12)) * sin(term3) * rsinphi * rijkj * rjkkl
gamma = gamma - molecule(i) % kdihed0(j,14) * int(molecule(i) % kdihed0(j,15)) * sin(term4) * rsinphi * rijkj * rjkkl
case('none')
pterm = 0.d0
gamma = 0.d0
end select
end subroutine not_gmx
!