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pot_abcd.f90
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pot_abcd.f90
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!
! This unit defines all specific routines for a fouratomic molecule of ABCD type
!
module pot_abcd
use accuracy
use moltype
use lapack
implicit none
public MLloc2pqr_abcd,MLdms2pqr_abcd,ML_MEP_ABCD_tau_ref,MLpoten_h2o2_koput,MLpoten_hsoh
public mlpoten_hsoh_ref,MLdms2xyz_abcd,MLpoten_h2o2_koput_morse,MLdms_hooh_MB,MLpoten_h2o2_koput_unique,MLpoten_v_c2h2_katy,&
MLpoten_v_c2h2_mlt
public MLpoten_c2h2_morse,MLpoten_c2h2_7,MLpoten_c2h2_7_xyz,MLpoten_c2h2_streymills,MLdms_HCCH_MB,MLdms_HCCH_7D,&
MLpoten_c2h2_7_r_rr_nnnn,MLpoten_c2h2_7_r_zz_nnnn,MLpoten_c2h2_7_r_rr_xy,MLpoten_c2h2_7_q1q2q3q4,&
MLpoten_c2h2_7_q2q1q4q3,MLpoten_c2h2_7_415,MLpoten_c2h2_morse_costau,MLpoten_p2h2_morse_cos,MLdms_hpph_MB,&
MLpoten_c2h2_7_q2q1q4q3_linearized,MLdms_HCCH_7D_local,MLpoten_c2h2_7_q2q1q4q3_linearized_morphing,MLdms_HCCH_7D_7ORDER,&
MLdms_HCCH_7D_7ORDER_linear,MLalpha_hooh_MB
public MLalpha_iso_c2h2_7_q2q1q4q3
private
integer(ik), parameter :: verbose = 4 ! Verbosity level
contains
!
! Defining potential energy function
!
! This type is for ABCD-molecules, Morse+cos+Taylor type of expansion
! with respect to the symmetrized GD-coordinates
! V = sum_{ind} f_ind prod(xi(:)**ind(:))
! with xi(1:3) = 1-exp(-a(1:3)*(r(1:3)-re(1:3)))
! xi(4:6) = cos-type or taylor type
!
function MLpoten_hsoh(ncoords,natoms,local,xyz,force) result(f)
!
integer(ik),intent(in) :: ncoords,natoms
real(ark),intent(in) :: local(ncoords)
real(ark),intent(in) :: xyz(natoms,3)
real(ark),intent(in) :: force(:)
real(ark) :: f
!
integer(ik) :: i,k(6),i1
real(ark) :: xi(6),y(6),beta(3),rho,req(6)
if (verbose>=6) write(out,"('MLpoten_hsoh/start')")
!
beta(1:3) = molec%specparam(1:3)
!
rho = local(6)
!
select case(trim(molec%meptype))
case default
!
req(1:3) = molec%req(1:3)
req(4:5) = molec%alphaeq(1:2)
!
case('MEP_ABCD_TAU_REF')
!
req(1:6) = ML_MEP_ABCD_tau_ref(rho)
!
end select
!
y(1:3)=1.0_ark-exp(-beta(1:3)*(local(1:3)-req(1:3)))
y(4)= local(4)-req(4)
y(5)= local(5)-req(5)
!
!rho = mod(rho+2.0_ark*pi,2.0_ark*pi)
!
!if (rho>pi) then
! rho = 2.0_ark*pi-rho
!endif
!
y(6) = cos(rho) - cos(molec%taueq(1))
!
f = 0
do i = 1,molec%parmax
k(:) = molec%pot_ind(:,i)
do i1 = 1,6
!xi(i1) =1.0_ark ; if (k(i1)/=0)
!
xi(i1) = y(i1)**k(i1)
!
enddo
!
f = f + force(i)*product(xi(:))
!
enddo
if (verbose>=6) write(out,"('MLpoten_hsoh/end')")
end function MLpoten_hsoh
!
! Defining potential energy function
!
! This type is for ABCD-molecules, Morse+cos+Taylor type of expansion
! with respect to the symmetrized GD-coordinates
! V = sum_{ind} f_ind prod(xi(:)**ind(:))
! with xi(1:3) = 1-exp(-a(1:3)*(r(1:3)-re(1:3)))
! xi(4:6) = cos-type or taylor type
! This is for the expansion around a non-rigid reference configuration
!
function mlpoten_hsoh_ref(ncoords,natoms,local,xyz,force) result(f)
!
integer(ik),intent(in) :: ncoords,natoms
real(ark),intent(in) :: local(ncoords)
real(ark),intent(in) :: xyz(natoms,3)
real(ark),intent(in) :: force(:)
real(ark) :: f
!
integer(ik) :: i,k(6),i1,i0
real(ark) :: xi(6),y(6),beta(3),rho,re(6),rref(5,0:4)
if (verbose>=6) write(out,"('MLpoten_hsoh_ref/start')")
!
rho = local(6)
!
if (rho>pi) then
rho = 2.0_ark*pi-rho
endif
!
!re(1:6) = ML_MEP_ABCD_tau_ref(rho)
!
rref(1,0:4) = force(1:5)
rref(2,0:4) = force(6:10)
rref(3,0:4) = force(11:15)
rref(4,0:4) = force(16:20)/rad
rref(5,0:4) = force(21:25)/rad
k(1)=1; k(2)=2; k(3)=3; k(4)=4
!re(1) = rref(1,0)+sum(rref(1,1:4)*cos(rho)**k(1:4))
!re(2) = rref(2,0)+sum(rref(2,1:4)*cos(rho)**k(1:4))
!re(3) = rref(3,0)+sum(rref(3,1:4)*cos(rho)**k(1:4))
!re(4) = rref(4,0)+sum(rref(4,1:4)*cos(rho)**k(1:4))
!re(5) = rref(5,0)+sum(rref(5,1:4)*cos(rho)**k(1:4))
re(1) = rref(1,0)+sum(rref(1,1:4)*(1.0_ark+cos(rho))**k(1:4))
re(2) = rref(2,0)+sum(rref(2,1:4)*(1.0_ark+cos(rho))**k(1:4))
re(3) = rref(3,0)+sum(rref(3,1:4)*(1.0_ark+cos(rho))**k(1:4))
re(4) = rref(4,0)+sum(rref(4,1:4)*(1.0_ark+cos(rho))**k(1:4))
re(5) = rref(5,0)+sum(rref(5,1:4)*(1.0_ark+cos(rho))**k(1:4))
!
beta(1:3) = molec%specparam(1:3)
!
y(1)=1.0_ark-exp(-beta(1)*(local(1)-re(1)))
y(2)=1.0_ark-exp(-beta(2)*(local(2)-re(2)))
y(3)=1.0_ark-exp(-beta(3)*(local(3)-re(3)))
y(4)= local(4)-(4)
y(5)= local(5)-(5)
!
y(6) = cos(rho) - cos(molec%taueq(1))
f = 0
i0 = 26
do i = i0,molec%parmax
k(:) = molec%pot_ind(:,i)
do i1 = 1,6
xi(i1) =1.0_ark ; if (k(i1)/=0) xi(i1) = y(i1)**k(i1)
enddo
!
f = f + force(i)*product(xi(:))
!
enddo
if (verbose>=6) write(out,"('MLpoten_hsoh_ref/end')")
end function MLpoten_hsoh_ref
!
!
! Jacek Koput
! updated 12/01/2010
! the potential energy surface of small-amplitude
! vibrations and internal rotation of HOOH:
! q1 - OO, q2 - OHa, q3 - OHb, q4 - OOHa, q5 - OOHb, q6 -HOOH
! bond stretches in the SPF coordinates
! energy in atomic units !
function MLpoten_h2o2_koput(ncoords,natoms,local,xyz,force) result(f)
!
integer(ik),intent(in) :: ncoords,natoms
real(ark),intent(in) :: local(ncoords)
real(ark),intent(in) :: xyz(natoms,3)
real(ark),intent(in) :: force(:)
real(ark) :: f
!
integer(ik) :: i,i1,i2,i3,i4,i5,i6
real(ark) :: x1,x2,x3,x4,x5,x6,e1,e2,e4,e6,vpot,cphi,q1,q2,q3,q4,q5,q6,pd
!
real(ark),parameter :: tocm = 219474.63067_ark
!
x1 = local(1)
x2 = local(2)
x3 = local(3)
x4 = local(4)
x5 = local(5)
x6 = local(6)
!
pd=pi/180.0_ark
e1=force(1)
e2=force(2)
e4=force(3)*pd
e6=force(4)*pd
!
q1=(x1-e1)/x1
q2=(x2-e2)/x2
q3=(x3-e2)/x3
q4=(x4-e4)
q5=(x5-e4)
q6=x6
!
vpot=0.0_ark
!
do i=5,molec%parmax
!
i1=molec%pot_ind(1,i)
i2=molec%pot_ind(2,i)
i3=molec%pot_ind(3,i)
i4=molec%pot_ind(4,i)
i5=molec%pot_ind(5,i)
i6=molec%pot_ind(6,i)
!
cphi=1.0_ark
if (i6.ne.0) cphi=cos(real(i6,ark)*q6)
!
vpot=vpot+force(i)*q1**i1*q2**i2*q3**i3*q4**i4*q5**i5*cphi
!
enddo
!
f = tocm*vpot
!
end function MLpoten_h2o2_koput
!
! Jacek Koput
! updated 12/01/2010
! the potential energy surface of small-amplitude
! vibrations and internal rotation of HOOH:
! q1 - OO, q2 - OHa, q3 - OHb, q4 - OOHa, q5 - OOHb, q6 -HOOH
! bond stretches in the SPF coordinates
! energy in atomic units !
function MLpoten_h2o2_koput_unique(ncoords,natoms,local,xyz,force) result(f)
!
integer(ik),intent(in) :: ncoords,natoms
real(ark),intent(in) :: local(ncoords)
real(ark),intent(in) :: xyz(natoms,3)
real(ark),intent(in) :: force(:)
real(ark) :: f
!
integer(ik) :: i,i1,i2,i3,i4,i5,i6
real(ark) :: x1,x2,x3,x4,x5,x6,e1,e2,e4,e6,vpot,cphi,q1,q2,q3,q4,q5,q6,pd
!
real(ark),parameter :: tocm = 219474.63067_ark
!
x1 = local(1)
x2 = local(2)
x3 = local(3)
x4 = local(4)
x5 = local(5)
x6 = local(6)
!
pd=pi/180.0_ark
e1=force(1)
e2=force(2)
e4=force(3)*pd
e6=force(4)*pd
!
q1=(x1-e1)/x1
q2=(x2-e2)/x2
q3=(x3-e2)/x3
q4=(x4-e4)
q5=(x5-e4)
q6=x6
!
vpot=0.0_ark
!
do i=5,molec%parmax
!
i1=molec%pot_ind(1,i)
i2=molec%pot_ind(2,i)
i3=molec%pot_ind(3,i)
i4=molec%pot_ind(4,i)
i5=molec%pot_ind(5,i)
i6=molec%pot_ind(6,i)
!
cphi=1.0_ark
!
if (i6.ne.0) cphi=cos(real(i6,ark)*q6)
!
vpot=vpot+force(i)*q1**i1*q2**i2*q3**i3*q4**i4*q5**i5*cphi
!
if (i2/=i3.or.i4/=i5) then
!
i2 = molec%pot_ind(3,i)
i3 = molec%pot_ind(2,i)
i4 = molec%pot_ind(5,i)
i5 = molec%pot_ind(4,i)
!
!vpot=vpot+force(i)*product(y(1:6))
!
vpot=vpot+force(i)*q1**i1*q2**i2*q3**i3*q4**i4*q5**i5*cphi
!
endif
!
enddo
!
f = tocm*vpot
!
end function MLpoten_h2o2_koput_unique
function MLpoten_h2o2_koput_morse(ncoords,natoms,local,xyz,force) result(f)
!
integer(ik),intent(in) :: ncoords,natoms
real(ark),intent(in) :: local(ncoords)
real(ark),intent(in) :: xyz(natoms,3)
real(ark),intent(in) :: force(:)
real(ark) :: f
!
integer(ik) :: i,i1,i2,i3,i4,i5,i6,k_ind(6)
real(ark) :: x1,x2,x3,x4,x5,x6,e1,e2,e4,e6,vpot,cphi,q(6),y(6),a1,a2,pd
!
real(ark),parameter :: tocm = 219474.63067_ark
!
x1 = local(1)
x2 = local(2)
x3 = local(3)
x4 = local(4)
x5 = local(5)
x6 = local(6)
!
pd=pi/180.0_ark
e1=force(1)
e2=force(2)
e4=force(3)*pd
e6=force(4)*pd
!
a1 = force(5)
a2 = force(6)
!
q(1)=1.0d0-exp(-a1*(x1-e1))
q(2)=1.0d0-exp(-a2*(x2-e2))
q(3)=1.0d0-exp(-a2*(x3-e2))
q(4)=(x4-e4)
q(5)=(x5-e4)
q(6)=x6
!
vpot=0.0_ark
!
do i=7,molec%parmax
!
y(1:5) = q(1:5)**molec%pot_ind(1:5,i)
y(6)=cos(real(molec%pot_ind(6,i),4)*q(6))
!
vpot=vpot+force(i)*product(y(1:6))
!
if (molec%pot_ind(2,i)/=molec%pot_ind(3,i).or.molec%pot_ind(4,i)/=molec%pot_ind(5,i)) then
!
k_ind(2) = molec%pot_ind(3,i)
k_ind(3) = molec%pot_ind(2,i)
k_ind(4) = molec%pot_ind(5,i)
k_ind(5) = molec%pot_ind(4,i)
!
y(2:5) = q(2:5)**k_ind(2:5)
!
vpot=vpot+force(i)*product(y(1:6))
!
endif
!
enddo
!
f = vpot
!
end function MLpoten_h2o2_koput_morse
function MLpoten_c2h2_morse(ncoords,natoms,local,xyz,force) result(f)
!
integer(ik),intent(in) :: ncoords,natoms
real(ark),intent(in) :: local(ncoords)
real(ark),intent(in) :: xyz(natoms,3)
real(ark),intent(in) :: force(:)
real(ark) :: f
!
integer(ik) :: i,i1,i2,i3,i4,i5,i6,k_ind(6)
real(ark) :: x1,x2,x3,x4,x5,x6,e1,e2,e4,e6,vpot,cphi,q(6),y(6),a1,a2,pd,rc1c2,rc1h1,rc2h2,delta1x,delta1y,delta2x,&
delta2y,tau
real(ark) :: alpha1,alpha2,sinalpha2,sinalpha1,tau1,tau2,v1(3),v2(3),v3(3),v12(3),v31(3),r21,r31,n3(3),sintau,&
costau,cosalpha1,cosalpha2
character(len=cl) :: txt = 'MLpoten_c2h2_morse'
!
integer(ik) :: Nangles
!
Nangles = molec%Nangles
!
pd=pi/180.0_ark
e1=force(1)
e2=force(2)
e4=force(3)*pd
e6=force(4)*pd
!
a1 = force(5)
a2 = force(6)
!
rc1c2 = local(1)
rc1h1 = local(2)
rc2h2 = local(3)
!
if (molec%zmatrix(3)%connect(4)==101) then
!
delta1x = local(4)
delta1y = local(5)
!
delta2x = local(6)
delta2y = local(7)
!
tau1 = pi-atan2(sin(delta1y),-sin(delta1x))
tau2 = pi-atan2(sin(delta2y),-sin(delta2x))
!
!tau1 = pi-atan2((delta1y),-(delta1x))
!tau2 = pi-atan2((delta2y),-(delta2x))
!
tau = tau2-tau1
!
sinalpha1 = sqrt(sin(delta1x)**2+sin(delta1y)**2)
sinalpha2 = sqrt(sin(delta2x)**2+sin(delta2y)**2)
!
!sinalpha1 = sqrt((delta1x)**2+(delta1y)**2)
!sinalpha2 = sqrt((delta2x)**2+(delta2y)**2)
!
alpha1 = pi-asin(sinalpha1)
alpha2 = pi-asin(sinalpha2)
!
x1 = rc1c2
x3 = rc1h1
x2 = rc2h2
x5 = alpha1
x4 = alpha2
!
x6 = cos(tau)*sin(alpha1)*sin(alpha2)
!
else
!
v1(:) = xyz(2,:)-xyz(1,:)
v2(:) = xyz(3,:)-xyz(1,:)
v3(:) = xyz(4,:)-xyz(2,:)
!
x1 = sqrt(sum(v1(:)**2))
x2 = sqrt(sum(v2(:)**2))
x3 = sqrt(sum(v3(:)**2))
!
cosalpha1 = sum( v1(:)*v2(:))/(x1*x2)
cosalpha2 = sum(-v1(:)*v3(:))/(x1*x3)
!
x4 = aacos(cosalpha1,txt)
x5 = aacos(cosalpha2,txt)
!
v12(:) = MLvector_product(v2(:),v1(:))
v31(:) = MLvector_product(v3(:),v1(:))
!
v12(:) = v12(:)/(x1*x2)
v31(:) = v31(:)/(x1*x3)
!
x6 = sum(v12*v31)
!
r21 = sqrt(sum(v12(:)**2))
r31 = sqrt(sum(v31(:)**2))
!
tau = 0
!
x6 = 0
!
if (r21>sqrt(small_).and.r31>sqrt(small_)) then
!
v12(:) = v12(:)/r21
v31(:) = v31(:)/r31
!
n3(:) = MLvector_product(v12(:),v31(:))
!
sintau = sqrt( sum( n3(:)**2 ) )
costau = sum( v12(:)*v31(:) )
!
tau = atan2(sintau,costau)
tau = aacos(costau,txt)
!
!q(6)= x6
!
x6 = tau
!
!if (abs(x6-q(6))>sqrt(small_)) then
! !
! continue
! !
!endif
!
endif
!
endif
!
q(1)=1.0_ark-exp(-a1*(x1-e1))
q(2)=1.0_ark-exp(-a2*(x2-e2))
q(3)=1.0_ark-exp(-a2*(x3-e2))
!
q(4)=(x4-e4)
q(5)=(x5-e4)
q(6)=x6
!
f = 0
!
vpot=0.0_ark
!
do i=7,molec%parmax
!
if ((molec%pot_ind(4,i)==0.or.molec%pot_ind(5,i)==0).and.molec%pot_ind(6,i)/=0) return
!
y(1:5) = q(1:5)**molec%pot_ind(1:5,i)
!
y(6) = 1.0_ark
!
if (molec%pot_ind(4,i)/=0.and.molec%pot_ind(5,i)/=0) y(6)=cos(real(molec%pot_ind(6,i),ark)*q(6))
!
!y(6)=cos(real(molec%pot_ind(6,i),4)*q(6))
!
!if (molec%pot_ind(6,i)/=0) y(6)=y(6)*sin(x4)*sin(x5)
!
!y(6) =q(6)**molec%pot_ind(6,i)
!
!y(6)=(cos(x6)*sin(x4)*sin(x5))**molec%pot_ind(6,i)
!
vpot=vpot+force(i)*product(y(1:6))
!
if (molec%pot_ind(2,i)/=molec%pot_ind(3,i).or.molec%pot_ind(4,i)/=molec%pot_ind(5,i)) then
!
k_ind(2) = molec%pot_ind(3,i)
k_ind(3) = molec%pot_ind(2,i)
k_ind(4) = molec%pot_ind(5,i)
k_ind(5) = molec%pot_ind(4,i)
!
y(2:5) = q(2:5)**k_ind(2:5)
!
vpot=vpot+force(i)*product(y(1:6))
!
endif
!
enddo
!
f = vpot
!
end function MLpoten_c2h2_morse
function MLpoten_c2h2_morse_costau(ncoords,natoms,local,xyz,force) result(f)
!
integer(ik),intent(in) :: ncoords,natoms
real(ark),intent(in) :: local(ncoords)
real(ark),intent(in) :: xyz(natoms,3)
real(ark),intent(in) :: force(:)
real(ark) :: f
!
integer(ik) :: i,i1,i2,i3,i4,i5,i6,k_ind(6)
real(ark) :: x1,x2,x3,x4,x5,x6,e1,e2,e4,e6,vpot,cphi,q(6),y(6),a1,a2,pd,rc1c2,rc1h1,rc2h2,delta1x,delta1y,&
delta2x,delta2y,tau
real(ark) :: alpha1,alpha2,sinalpha2,sinalpha1,tau1,tau2,v1(3),v2(3),v3(3),v12(3),v31(3),r21,r31,n3(3),sintau,&
costau,cosalpha1,cosalpha2
character(len=cl) :: txt = 'MLpoten_c2h2_morse_costau'
!
integer(ik) :: Nangles
!
Nangles = molec%Nangles
!
pd=pi/180.0_ark
e1=force(1)
e2=force(2)
e4=force(3)*pd
e6=force(4)*pd
!
a1 = force(5)
a2 = force(6)
!
rc1c2 = local(1)
rc1h1 = local(2)
rc2h2 = local(3)
!
if (molec%zmatrix(3)%connect(4)==101) then
!
delta1x = local(4)
delta1y = local(5)
!
delta2x = local(6)
delta2y = local(7)
!
tau1 = pi-atan2(sin(delta1y),-sin(delta1x))
tau2 = pi-atan2(sin(delta2y),-sin(delta2x))
!
!tau1 = pi-atan2((delta1y),-(delta1x))
!tau2 = pi-atan2((delta2y),-(delta2x))
!
tau = tau2-tau1
!
sinalpha1 = sqrt(sin(delta1x)**2+sin(delta1y)**2)
sinalpha2 = sqrt(sin(delta2x)**2+sin(delta2y)**2)
!
!sinalpha1 = sqrt((delta1x)**2+(delta1y)**2)
!sinalpha2 = sqrt((delta2x)**2+(delta2y)**2)
!
alpha1 = pi-asin(sinalpha1)
alpha2 = pi-asin(sinalpha2)
!
x1 = rc1c2
x3 = rc1h1
x2 = rc2h2
x5 = alpha1
x4 = alpha2
!
x6 = cos(tau)*sin(alpha1)*sin(alpha2)
!
else
!
v1(:) = xyz(2,:)-xyz(1,:)
v2(:) = xyz(3,:)-xyz(1,:)
v3(:) = xyz(4,:)-xyz(2,:)
!
x1 = sqrt(sum(v1(:)**2))
x2 = sqrt(sum(v2(:)**2))
x3 = sqrt(sum(v3(:)**2))
!
cosalpha1 = sum( v1(:)*v2(:))/(x1*x2)
cosalpha2 = sum(-v1(:)*v3(:))/(x1*x3)
!
x4 = aacos(cosalpha1,txt)
x5 = aacos(cosalpha2,txt)
!
v12(:) = MLvector_product(v2(:),v1(:))
v31(:) = MLvector_product(v3(:),v1(:))
!
v12(:) = v12(:)/(x1*x2)
v31(:) = v31(:)/(x1*x3)
!
x6 = sum(v12*v31)
!
r21 = sqrt(sum(v12(:)**2))
r31 = sqrt(sum(v31(:)**2))
!
tau = 0
!
x6 = 0
!
if (r21>sqrt(small_).and.r31>sqrt(small_)) then
!
v12(:) = v12(:)/r21
v31(:) = v31(:)/r31
!
n3(:) = MLvector_product(v12(:),v31(:))
!
sintau = sqrt( sum( n3(:)**2 ) )
costau = sum( v12(:)*v31(:) )
!
tau = atan2(sintau,costau)
tau = aacos(costau,txt)
!
!q(6)= x6
!
x6 = tau
!
!if (abs(x6-q(6))>sqrt(small_)) then
! !
! continue
! !
!endif
!
endif
!
endif
!
q(1)=1.0_ark-exp(-a1*(x1-e1))
q(2)=1.0_ark-exp(-a2*(x2-e2))
q(3)=1.0_ark-exp(-a2*(x3-e2))
!
q(4)=(x4-e4)
q(5)=(x5-e4)
q(6)=cos(tau)
!
f = 0
!
vpot=0.0_ark
!
do i=7,molec%parmax
!
if ((molec%pot_ind(4,i)==0.or.molec%pot_ind(5,i)==0).and.molec%pot_ind(6,i)/=0) return
!
y(1:5) = q(1:5)**molec%pot_ind(1:5,i)
!
y(6) = 1.0_ark
!
if (molec%pot_ind(4,i)/=0.and.molec%pot_ind(5,i)/=0) y(6)=cos(real(molec%pot_ind(6,i),ark)*q(6))
!
!y(6)=cos(real(molec%pot_ind(6,i),4)*q(6))
!
!if (molec%pot_ind(6,i)/=0) y(6)=y(6)*sin(x4)*sin(x5)
!
!y(6) =q(6)**molec%pot_ind(6,i)
!
!y(6)=(cos(x6)*sin(x4)*sin(x5))**molec%pot_ind(6,i)
!
vpot=vpot+force(i)*product(y(1:6))
!
if (molec%pot_ind(2,i)/=molec%pot_ind(3,i).or.molec%pot_ind(4,i)/=molec%pot_ind(5,i)) then
!
k_ind(2) = molec%pot_ind(3,i)
k_ind(3) = molec%pot_ind(2,i)
k_ind(4) = molec%pot_ind(5,i)
k_ind(5) = molec%pot_ind(4,i)
!
y(2:5) = q(2:5)**k_ind(2:5)
!
vpot=vpot+force(i)*product(y(1:6))
!
endif
!
enddo
!
f = vpot
!
end function MLpoten_c2h2_morse_costau
function MLpoten_c2h2_morse_kappa(ncoords,natoms,local,xyz,force) result(f)
!
integer(ik),intent(in) :: ncoords,natoms
real(ark),intent(in) :: local(ncoords)
real(ark),intent(in) :: xyz(natoms,3)
real(ark),intent(in) :: force(:)
real(ark) :: f
!
integer(ik) :: i,i1,i2,i3,i4,i5,i6,k_ind(6)
real(ark) :: x1,x2,x3,x4,x5,x6,e1,e2,e4,e6,vpot,cphi,q(6),y(6),a1,a2,pd,rc1c2,rc1h1,rc2h2,delta1x,delta1y,delta2x,&
delta2y,tau
real(ark) :: alpha1,alpha2,sinalpha2,sinalpha1,tau1,tau2,v1(3),v2(3),v3(3),v12(3),v31(3),r21,r31,n3(3),sintau,&
costau,cosalpha1,cosalpha2
character(len=cl) :: txt = 'MLpoten_c2h2_morse'
!
integer(ik) :: Nangles
!
Nangles = molec%Nangles
!
pd=pi/180.0_ark
e1=force(1)
e2=force(2)
e4=force(3)*pd
e6=force(4)*pd
!
a1 = force(5)
a2 = force(6)
!
rc1c2 = local(1)
rc1h1 = local(2)
rc2h2 = local(3)
!
if (molec%zmatrix(3)%connect(4)==101) then
!
delta1x = local(4)
delta1y = local(5)
!
delta2x = local(6)
delta2y = local(7)
!
tau1 = pi-atan2(sin(delta1y),-sin(delta1x))
tau2 = pi-atan2(sin(delta2y),-sin(delta2x))
!
!tau1 = pi-atan2((delta1y),-(delta1x))
!tau2 = pi-atan2((delta2y),-(delta2x))
!
tau = tau2-tau1
!
sinalpha1 = sqrt(sin(delta1x)**2+sin(delta1y)**2)
sinalpha2 = sqrt(sin(delta2x)**2+sin(delta2y)**2)
!
!sinalpha1 = sqrt((delta1x)**2+(delta1y)**2)
!sinalpha2 = sqrt((delta2x)**2+(delta2y)**2)
!
alpha1 = pi-asin(sinalpha1)
alpha2 = pi-asin(sinalpha2)
!
x1 = rc1c2
x3 = rc1h1
x2 = rc2h2
x5 = alpha1
x4 = alpha2
!
x6 = cos(tau)*sin(alpha1)*sin(alpha2)
!
elseif (molec%zmatrix(3)%connect(4)==102) then
!
delta1x = local(4)
delta1y = local(5)
!
delta2x = local(6)
delta2y = local(7)
!
!tau1 = pi-atan2(sin(delta1y),-sin(delta1x))
!tau2 = pi-atan2(sin(delta2y),-sin(delta2x))
!
tau1 = pi-atan2((delta1y),-(delta1x))
tau2 = pi-atan2((delta2y),-(delta2x))
!
tau = tau2-tau1
!
!sinalpha1 = sqrt(sin(delta1x)**2+sin(delta1y)**2)
!sinalpha2 = sqrt(sin(delta2x)**2+sin(delta2y)**2)
!
sinalpha1 = sqrt((delta1x)**2+(delta1y)**2)
sinalpha2 = sqrt((delta2x)**2+(delta2y)**2)
!
alpha1 = pi-asin(sinalpha1)
alpha2 = pi-asin(sinalpha2)
!
x1 = rc1c2
x3 = rc1h1
x2 = rc2h2
x5 = alpha1
x4 = alpha2
x6 = tau
!
x6 = cos(tau)*sin(alpha1)*sin(alpha2)
!
elseif (molec%zmatrix(3)%connect(4)==103) then
!
v1(:) = xyz(2,:)-xyz(1,:)
v2(:) = xyz(3,:)-xyz(1,:)
v3(:) = xyz(4,:)-xyz(2,:)
!
x1 = sqrt(sum(v1(:)**2))
x2 = sqrt(sum(v2(:)**2))
x3 = sqrt(sum(v3(:)**2))
!
cosalpha1 = sum( v1(:)*v2(:))/(x1*x2)
cosalpha2 = sum(-v1(:)*v3(:))/(x1*x3)
!
x4 = aacos(cosalpha1,txt)
x5 = aacos(cosalpha2,txt)
!
v12(:) = MLvector_product(v2(:),v1(:))
v31(:) = MLvector_product(v3(:),v1(:))
!
v12(:) = v12(:)/(x1*x2)
v31(:) = v31(:)/(x1*x3)
!
x6 = sum(v12*v31)
!
r21 = sqrt(sum(v12(:)**2))
r31 = sqrt(sum(v31(:)**2))
!
if (r21>sqrt(small_).and.r31>sqrt(small_)) then
!
v12(:) = v12(:)/r21
v31(:) = v31(:)/r31
!
n3(:) = MLvector_product(v12(:),v31(:))
!
sintau = sqrt( sum( n3(:)**2 ) )
costau = -sum( v12(:)*v31(:) )
!
tau = atan2(sintau,costau)
!
!q(6)= x6
!
x6 = cos(tau)*sin(x4)*sin(x5)
!
!if (abs(x6-q(6))>sqrt(small_)) then
! !
! continue
! !
!endif
!
endif
!
!cosalpha1 = v2(3)/rc1h1
!cosalpha2 = -v3(3)/rc2h2
!
!x4 = aacos(cosalpha1,txt)
!x5 = aacos(cosalpha2,txt)
!
!x6 = (v2(1)*v3(1)+v2(2)*v3(2))/(rc1h1*rc2h2)
!
!e4 = cos(e4)
!
!
!n3(:) = MLvector_product(v12(:),v31(:))
!
!sintau = sqrt( sum( n3(:)**2 ) )
!costau = -sum( v12(:)*v31(:) )
!
!tau = atan2(sintau,costau)
!
else
!
write(out,"('MLpoten_v_c2h2_katy: only designed for 7 coordinates, not ',i6)") ncoords
stop 'only designed for 7 coordinates '
!
endif
!
q(1)=1.0_ark-exp(-a1*(x1-e1))
q(2)=1.0_ark-exp(-a2*(x2-e2))
q(3)=1.0_ark-exp(-a2*(x3-e2))
!
q(4)=(x4-e4)
q(5)=(x5-e4)
q(6)=x6
!
vpot=0.0_ark
!
do i=7,molec%parmax
!
y(1:6) = q(1:6)**molec%pot_ind(1:6,i)
!
!y(6)=cos(real(molec%pot_ind(6,i),4)*q(6))
!
!if (molec%pot_ind(6,i)/=0) y(6)=y(6)*sin(x4)*sin(x5)
!
y(6) =q(6)**molec%pot_ind(6,i)
!
!y(6)=(cos(x6)*sin(x4)*sin(x5))**molec%pot_ind(6,i)
!
vpot=vpot+force(i)*product(y(1:6))
!
if (molec%pot_ind(2,i)/=molec%pot_ind(3,i).or.molec%pot_ind(4,i)/=molec%pot_ind(5,i)) then
!
k_ind(2) = molec%pot_ind(3,i)
k_ind(3) = molec%pot_ind(2,i)
k_ind(4) = molec%pot_ind(5,i)
k_ind(5) = molec%pot_ind(4,i)
!
y(2:5) = q(2:5)**k_ind(2:5)
!
vpot=vpot+force(i)*product(y(1:6))
!
endif
!
enddo
!
f = vpot
!
end function MLpoten_c2h2_morse_kappa
!===============================================================================
! electric dipole moment section
!===============================================================================
function MLloc2pqr_abcd(r) result(f)
!
!define cartesian coordinates of atoms in space-fixed system
!
! s = (0,0,0)
! so = (0,0,+z)
! sh = (0,+y,z)
!
! +z
! |
! |
! |
! | H
! |/
! O
! |
! S-------- +x
! /
! H
! /
! /
! /
! +y
!
real(ark), intent(in) :: r(molec%ncoords)
real(ark) :: f(molec%natoms, 3)
!
integer(ik) :: icart
real(ark) :: rho, a0(molec%natoms, 3), cm
!