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pot_xy2.f90
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pot_xy2.f90
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!
! This unit defines all specific routines for a triatomic molecule of XY2 type
!
module pot_xy2
use accuracy
use moltype
!use pot_h216o
implicit none
public MLpoten_xy2_morbid
public MLpoten_xy2_halonen_I,MLpoten_xy2_dmbe,MLdms2pqr_xy2,MLloc2pqr_xy2,MLpoten_xy2_tyuterev
public MLpoten_h2o_tennyson,MLpoten_xy2_schwenke,MLpoten_c3_mladenovic
public MLpoten_SO2_pes_8d,MLpoten_so2_damp,MLpoten_co2_ames1,MLpoten_so2_ames1,MLpoten_c3_R_theta
public MLpoten_xy2_tyuterev_damp,MLdms2pqr_xy2_coeff,MLpoten_xy2_mlt_co2,MLpoten_h2s_dvr3d,MLdipole_so2_ames1,MLdipole_ames1,&
MLdipole_xy2_lorenzo,MLdms2pqr_xy2_linear,MLpoten_xy2_bubukina,MLpoten_xyz_tyuterev,MLdms2pqr_xyz_coeff,MLpoten_xy2_tyuterev_alpha
public MLpoten_xy2_morse_cos,MLpoten_xyz_Koput,MLdipole_bisect_s1s2theta_xy2
private
integer(ik), parameter :: verbose = 4 ! Verbosity level
contains
!
! Defining potential energy function
!
! This is a MORBID type PES for XY2 molecules, Taylor expansion...
! with respect to the GD-coordinates
! V = ..........
!
function MLpoten_xy2_morbid(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
!
real(ark) :: r12,r32,alpha,rhoe,re13
real(ark) :: ve ,re12 ,aa1 ,f1 ,f11 ,f13,&
f111 ,f113 ,f1111 ,f1113 ,f1133 ,fa1 , &
fa2 ,fa3 ,fa4 ,fa5 ,fa6 ,fa7 , &
fa8 ,f1a1 ,f2a1 ,f3a1 ,f4a1 ,f1a11 , &
f2a11 ,f3a11 ,f1a13 ,f2a13 ,f3a13 ,f1a111, &
f2a111,f1a113,f2a113,f1a1111,f1a1113,f1a1133
real(ark) :: fe1,fe3,fe11,fe33,fe13,fe111,fe333, &
fe113,fe133,fe1111,fe3333,fe1113,fe1333,fe1133 , &
f1a3 ,f2a3 ,f3a3 ,f4a3 ,f1a33 ,f2a33 ,f3a33 , &
f1a333,f2a333,f1a133,f2a133,f1a3333,f1a1333 , &
f3,f33 ,f333 ,f133 ,f3333,f1333
real(ark) :: y1,y3,v,coro,v0,a1(3),a0(3),a2(3),t1,t2,w(3),cosalpha,xyz0(3,3)
integer(ik) :: vtype
character(len=cl) :: txt
if (verbose>=6) write(out,"('MLpoten_xy2_morbid/start')")
!
vtype = 2
!
r12 = local(1) ; r32 = local(2) ; alpha = local(3)
!
if (size(force)/=36) then
!
write(out,"('MLpoten_xy2_morbid: The new form of this potential must include re,rhoe,a and 36 parameters')")
stop 'MLpoten_xy2_morbid: Illegal number of potential parameteres'
!
endif
!
re12 = force( 1)
rhoe = force( 2)*pi/180.0_ark
aa1 = force( 3)
!
!if (molec%Ndihedrals>1) then
! !
! alpha = pi-asin( sqrt( sin(local(3))**2+sin(local(4))**2 ))
! !
!endif
!
!if (molec%Ndihedrals>1) then
! !
! !alpha = pi-asin( sqrt( sin(local(3))**2+sin(local(4))**2 ))
! !
! !
! !
! alpha = pi-asin( sqrt( (local(3))**2+(local(4))**2 ))
! !
!endif
!
select case(trim(molec%coords_transform))
case default
!
alpha = local(3)
!
case('R-PHI1-PHI2','R-PHI1-PHI2-Z')
!
a1(:) = xyz(2,:) - xyz(1,:)
a2(:) = xyz(3,:) - xyz(1,:)
!
t1 = sqrt(sum(a1(:)**2))
t2 = sqrt(sum(a2(:)**2))
!
a1 = a1(:)/t1
a2 = a2(:)/t2
!
w(:) = MLvector_product(a1,a2)
!
cosalpha = sum(a1(:)*a2(:))
!
txt = "pot_xy2"
!
alpha = aacos(cosalpha,txt)
!
if (alpha<sqrt(small_)) alpha = pi-asin( sqrt( sin(local(3))**2+sin(local(4))**2 ))
!
!alpha = pi-asin( sqrt( (local(3))**2+(local(4))**2 ))
!
case('R1-R2-Y+X')
!
call MLfromlocal2cartesian(1_ik,local,xyz0)
!
a1(:) = xyz0(3,:) - xyz0(1,:)
a2(:) = xyz0(2,:) - xyz0(1,:)
!
t1 = sqrt(sum(a1(:)**2))
t2 = sqrt(sum(a2(:)**2))
!
a1 = a1(:)/t1
a2 = a2(:)/t2
!
w(:) = MLvector_product(a1,a2)
!
cosalpha = sum(a1(:)*a2(:))
!
txt = "pot_xy2"
!
alpha = aacos(cosalpha,txt)
!
!if (alpha<sqrt(small_)) alpha = pi-asin( sqrt( sin(local(3))**2+sin(local(4))**2 ))
!
end select
!
!if (molec%Nangles==0) then
! if (molec%Ndihedrals>1) then
! alpha = pi-asin( sqrt( sin(local(3))**2+sin(local(4))**2 ))
! else
! alpha = pi-asin( sqrt( sin(local(3))**2))
! endif
!endif
!
if (rhoe==0.0_ark) vtype = 1
!
ve = force( 4)
fa1 = force( 5)
fa2 = force( 6)
fa3 = force( 7)
fa4 = force( 8)
fa5 = force( 9)
fa6 = force(10)
fa7 = force(11)
fa8 = force(12)
f1a1 = force(13)
f2a1 = force(14)
f3a1 = force(15)
f4a1 = force(16)
f11 = force(17)
f1a11 = force(18)
f2a11 = force(19)
f3a11 = force(20)
f13 = force(21)
f1a13 = force(22)
f2a13 = force(23)
f3a13 = force(24)
f111 = force(25)
f1a111 = force(26)
f2a111 = force(27)
f113 = force(28)
f1a113 = force(29)
f2a113 = force(30)
f1111 = force(31)
f1a1111 = force(32)
f1113 = force(33)
f1a1113 = force(34)
f1133 = force(35)
f1a1133 = force(36)
f1 = 0.0_ark
f3 = f1
f33 = f11
f333 = f111
f133 = f113
f3333 = f1111
f1333 = f1113
f1a3 = f1a1
f2a3 = f2a1
f3a3 = f3a1
f4a3 = f4a1
f1a33 = f1a11
f2a33 = f2a11
f3a33 = f3a11
f1a333 = f1a111
f2a333 = f2a111
f1a133 = f1a113
f2a133 = f2a113
f1a3333 = f1a1111
f1a1333 = f1a1113
!
! calculate potential energy function values
!
if (vtype.eq.1) then
coro=1.0_ark+cos(alpha)
else if (vtype==2) then
coro=cos(rhoe)+cos(alpha)
else
stop 'vtype = 1 or 2 only!'
endif
!
!coro=cos(rhoe)+cos(alpha)
!
!coro= pi-alpha-rhoe
!
!
!if(trim(molec%coords_transform)=='R12-RHO') then
! !
! re12 = ML_MEP_xy2_R12_ALPHA(alpha)
! !
!elseif(trim(molec%coords_transform)=='R13-RHO') then
! !
! re13 = ML_MEP_xy2_R13_ALPHA(alpha)
! re12 = 0.5_ark*re13/sin(alpha*0.5_ark)
! !
!endif
!
y1=1.0_ark-exp(-aa1*(r12-re12))
y3=1.0_ark-exp(-aa1*(r32-re12))
!
! calculate potential energy function values
!
v0= ve+fa1*coro+fa2*coro**2+fa3*coro**3+fa4*coro**4+fa5*coro**5+fa6*coro**6+fa7*coro**7+fa8*coro**8
fe1= f1+f1a1*coro+f2a1*coro**2+f3a1*coro**3+f4a1*coro**4
fe3= f3+f1a3*coro+f2a3*coro**2+f3a3*coro**3+f4a3*coro**4
fe11= f11+f1a11*coro+f2a11*coro**2+f3a11*coro**3
fe33= f33+f1a33*coro+f2a33*coro**2+f3a33*coro**3
fe13= f13+f1a13*coro+f2a13*coro**2+f3a13*coro**3
fe111= f111+f1a111*coro+f2a111*coro**2
fe333= f333+f1a333*coro+f2a333*coro**2
fe113= f113+f1a113*coro+f2a113*coro**2
fe133= f133+f1a133*coro+f2a133*coro**2
fe1111= f1111+f1a1111*coro
fe3333= f3333+f1a3333*coro
fe1113= f1113+f1a1113*coro
fe1333= f1333+f1a1333*coro
fe1133= f1133+f1a1133*coro
v = v0+fe1*y1+fe3*y3 &
+fe11*y1**2+fe33*y3**2+fe13*y1*y3 &
+fe111*y1**3+fe333*y3**3+fe113*y1**2*y3 &
+fe133*y1*y3**2 &
+fe1111*y1**4+fe3333*y3**4+fe1113*y1**3*y3 &
+fe1333*y1*y3**3+fe1133*y1**2*y3**2
f = v
!f = alpha
if (verbose>=6) write(out,"('MLpoten_xy2_morbid/end')")
end function MLpoten_xy2_morbid
function MLpoten_xy2_halonen_I(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
!
real(ark) :: r1,r2,da,T2,T1,y1,y2,alpha
real(ark) :: r0,alpha0
real(ark) :: v1,v0,v5,v4,v2,v3,ar,de, frr1,ftt,fttt,ftttt,frrr1,frt,frrt,frtt,frr1t,frrtt
if (verbose>=6) write(out,"('MLpoten_xy3_halonen_I/start')")
r0 = molec%req(1)
alpha0 = molec%alphaeq(1)
ar = molec%specparam(1)
de = force( 1)
T1 = force( 2)
T2 = force( 3)
ftt = force( 4)
fttt = force( 5)
ftttt = force( 6)
frr1 = force( 7)
frrr1 = force( 8)
frt = force( 9)
frtt = force( 10)
frrt = force( 11)
frr1t = force( 12)
frrtt = force( 13)
!
r1 = local(1) ; r2 = local(2) ; alpha = local(3)
!
r1 = r1-r0
r2 = r2-r0
!
da = alpha-alpha0
!
y1=1.0_ark-exp(-ar*(r1))
y2=1.0_ark-exp(-ar*(r2))
!
!------------------------------------------------------
!
v0 = De*(y1**2+y2**2)+frr1/ar**2*(y1*y2) + &
T1*(y1**3+y2**3)+&
T2*(y1**4+y2**4)+&
frt*(y1+y2)*da/ar+&
0.5_ark*(frrr1/ar**3+frr1/ar**2)*(y1**2*y2+y2**2*y1)
v1 = 0.5_ark*ftt*da**2+&
fttt*da**3/6.0_ark+&
ftttt*da**4/24.0_ark
v2 = frt/ar*(y1+y2)*da
v3 = 0.5_ark*frtt/ar*(y1+y2)*da**2
v4 = 0.25_ark*(frrtt/ar**2+frtt/ar)*(y1**2+y2**2)*da**2
v5 = 0.5_ark*(frrt/ar**2+frt/ar)*(y1**2+y2**2)*da+frr1t/ar**2*y1*y2*da
!
f = (v0+v1+v2+v3+v4+v5)*1.0e-11/planck/vellgt ! 50340.359783704819122_ark
if (verbose>=6) write(out,"('MLpoten_xy3_halonen_I/end')")
end function MLpoten_xy2_halonen_I
function MLpoten_xy2_mlt_co2(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
!
real(ark) :: r1,r2,da,y1,y2,rho
real(ark) :: v0,r0,rho0,frr,frr1,faa,frrr,frrr1,faar,frrrr,frrrr1,frrr1r1,faarr,faarr1,faaaa
if (verbose>=6) write(out,"('MLpoten_xy2_mlt_co2/start')")
!
r1 = local(1) ; r2 = local(2) ; rho = pi-local(3)
!
if (molec%Ndihedrals>1) then
!
rho = asin( sqrt( sin(local(3))**2+sin(local(4))**2 ))
!
endif
!
!r0 = molec%req(1)
!alpha0 = molec%alphaeq(1)
!
v0 = force( 1)
r0 = force( 2)
rho0 = force( 3)
frr = force( 4)
frr1 = force( 5)
faa = force( 6)
frrr = force( 7)
frrr1 = force( 8)
faar = force( 9)
frrrr = force( 10)
frrrr1 = force( 11)
frrr1r1 = force( 12)
faarr = force( 13)
faarr1 = force( 14)
faaaa = force( 15)
!
y1 = r1-r0
y2 = r2-r0
!
da = rho-rho0
!
f = v0+&
frr*(y1**2+y2**2)/2.0_ark+&
frr1*(y1*y2) + &
faa*da**2/2.0_ark+&
frrr*(y1**3+y2**3)/6.0_ark+&
frrr1*(y1**2*y2+y2**2*y1)/2.0_ark+&
faar*(y1+y2)*da**2/2.0_ark+&
frrrr*(y1**4+y2**4)/24.0_ark+&
frrrr1*(y1**3*y2+y2**3*y1)/6.0_ark+&
frrr1r1*(y1**2*y2**2)/4.0_ark+&
faarr*(y1**2+y2**2)*da**2/4.0_ark+&
faarr1*(y1*y2)*da**2/2.0_ark+&
faaaa*da**4/24.0_ark
!
f = f*1.0e-11/planck/vellgt ! 50340.359783704819122_ark
if (verbose>=6) write(out,"('MLpoten_xy2_mlt_co2/end')")
end function MLpoten_xy2_mlt_co2
!
! Defining potential energy function
!
function MLpoten_xy2_tyuterev(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
!
real(ark) :: r12,r32,alpha,xcos,v,v1,v2,v3,v4,v5,v6,v7,v8
real(ark) :: aa1,re12,alphae,xst,y1,y2,y3,xs1,xs2,v0,vp1,vp2,vp3
real(ark) :: g1,g2,b1,b2,rhh,vhh
integer(ik) :: N
real(ark) :: ycos,v_t,q1,q2
real(ark) :: a1(3),a2(3),t1,t2,w(3),cosalpha
character(len=cl) :: txt
!
if (verbose>=6) write(out,"('MLpoten_xy2_tyuterev/start')")
!
r12 = local(1) ; r32 = local(2) ; alpha = local(3)
!
re12 = molec%req(1)
aa1 = molec%specparam(1)
!
if (molec%Nangles>0) then
alphae = molec%alphaeq(1)
else
alphae = pi+(-molec%taueq(1)+molec%taueq(2))
alpha = pi - local(3)
endif
!
select case(trim(molec%coords_transform))
case default
!
alpha = local(3)
!
case('R-PHI1-PHI2','R-PHI1-PHI2-Z')
!
a1(:) = xyz(2,:) - xyz(1,:)
a2(:) = xyz(3,:) - xyz(1,:)
!
t1 = sqrt(sum(a1(:)**2))
t2 = sqrt(sum(a2(:)**2))
!
a1 = a1(:)/t1
a2 = a2(:)/t2
!
w(:) = MLvector_product(a1,a2)
!
cosalpha = sum(a1(:)*a2(:))
!
txt = "pot_xy2"
!
alpha = aacos(cosalpha,txt)
!
if (alpha<sqrt(small_)) alpha = pi-asin( sqrt( sin(local(3))**2+sin(local(4))**2 ))
!
!alpha = pi-asin( sqrt( (local(3))**2+(local(4))**2 ))
!
end select
!
b1 = force(1)
b2 = force(2)
g1 = force(3)
g2 = force(4)
!
rhh=sqrt(r12**2+r32**2-2._ark*r12*r32*cos(alpha))
vhh=b1*exp(-g1*rhh)+b2*exp(-g2*rhh**2)
!
! calculate potential energy function values
!
y1=1.0_ark-exp(-aa1*(r12-re12))
y2=1.0_ark-exp(-aa1*(r32-re12))
!
y3=cos(alpha)-cos(alphae)
!
N = size(force)
!
v4 = 0 ; v5 = 0 ; v6 = 0 ; v7 = 0 ; v8 = 0
!
v0 = force(5)*y1**0*y2**0*y3**0
v1 = force(6)*y1**0*y2**0*y3**1&
+ force(7)*y1**1*y2**0*y3**0&
+ force(7)*y1**0*y2**1*y3**0
v2 = force(8)*y1**0*y2**0*y3**2&
+ force(9)*y1**1*y2**0*y3**1&
+ force(9)*y1**0*y2**1*y3**1&
+ force(10)*y1**1*y2**1*y3**0&
+ force(11)*y1**2*y2**0*y3**0&
+ force(11)*y1**0*y2**2*y3**0
v3 = force(12)*y1**0*y2**0*y3**3&
+ force(13)*y1**1*y2**0*y3**2&
+ force(13)*y1**0*y2**1*y3**2&
+ force(14)*y1**1*y2**1*y3**1&
+ force(15)*y1**2*y2**0*y3**1&
+ force(15)*y1**0*y2**2*y3**1&
+ force(16)*y1**2*y2**1*y3**0&
+ force(16)*y1**1*y2**2*y3**0&
+ force(17)*y1**3*y2**0*y3**0&
+ force(17)*y1**0*y2**3*y3**0
if (N>18) then
v4 = force(18)*y1**0*y2**0*y3**4&
+ force(19)*y1**1*y2**0*y3**3&
+ force(19)*y1**0*y2**1*y3**3&
+ force(20)*y1**1*y2**1*y3**2&
+ force(21)*y1**2*y2**0*y3**2&
+ force(21)*y1**0*y2**2*y3**2&
+ force(22)*y1**2*y2**1*y3**1&
+ force(22)*y1**1*y2**2*y3**1&
+ force(23)*y1**2*y2**2*y3**0&
+ force(24)*y1**3*y2**0*y3**1&
+ force(24)*y1**0*y2**3*y3**1&
+ force(25)*y1**3*y2**1*y3**0&
+ force(25)*y1**1*y2**3*y3**0&
+ force(26)*y1**4*y2**0*y3**0&
+ force(26)*y1**0*y2**4*y3**0
endif
if (N>26) then
v5 = force(27)*y1**0*y2**0*y3**5&
+ force(28)*y1**1*y2**0*y3**4&
+ force(28)*y1**0*y2**1*y3**4&
+ force(29)*y1**1*y2**1*y3**3&
+ force(30)*y1**2*y2**0*y3**3&
+ force(30)*y1**0*y2**2*y3**3&
+ force(31)*y1**2*y2**1*y3**2&
+ force(31)*y1**1*y2**2*y3**2&
+ force(32)*y1**2*y2**2*y3**1&
+ force(33)*y1**3*y2**0*y3**2&
+ force(33)*y1**0*y2**3*y3**2&
+ force(34)*y1**3*y2**1*y3**1&
+ force(34)*y1**1*y2**3*y3**1&
+ force(35)*y1**3*y2**2*y3**0&
+ force(35)*y1**2*y2**3*y3**0&
+ force(36)*y1**4*y2**0*y3**1&
+ force(36)*y1**0*y2**4*y3**1&
+ force(37)*y1**4*y2**1*y3**0&
+ force(37)*y1**1*y2**4*y3**0&
+ force(38)*y1**5*y2**0*y3**0&
+ force(38)*y1**0*y2**5*y3**0
endif
if (N>38) then
v6 = force(39)*y1**0*y2**0*y3**6&
+ force(40)*y1**1*y2**0*y3**5&
+ force(40)*y1**0*y2**1*y3**5&
+ force(41)*y1**1*y2**1*y3**4&
+ force(42)*y1**2*y2**0*y3**4&
+ force(42)*y1**0*y2**2*y3**4&
+ force(43)*y1**2*y2**1*y3**3&
+ force(43)*y1**1*y2**2*y3**3&
+ force(44)*y1**2*y2**2*y3**2&
+ force(45)*y1**3*y2**0*y3**3&
+ force(45)*y1**0*y2**3*y3**3&
+ force(46)*y1**3*y2**1*y3**2&
+ force(46)*y1**1*y2**3*y3**2&
+ force(47)*y1**3*y2**2*y3**1&
+ force(47)*y1**2*y2**3*y3**1&
+ force(48)*y1**3*y2**3*y3**0&
+ force(49)*y1**4*y2**0*y3**2&
+ force(49)*y1**0*y2**4*y3**2&
+ force(50)*y1**4*y2**1*y3**1&
+ force(50)*y1**1*y2**4*y3**1&
+ force(51)*y1**4*y2**2*y3**0&
+ force(51)*y1**2*y2**4*y3**0&
+ force(52)*y1**5*y2**0*y3**1&
+ force(52)*y1**0*y2**5*y3**1&
+ force(53)*y1**5*y2**1*y3**0&
+ force(53)*y1**1*y2**5*y3**0&
+ force(54)*y1**6*y2**0*y3**0&
+ force(54)*y1**0*y2**6*y3**0
endif
if (N>54) then
v7 = force(55)*y1**0*y2**0*y3**7&
+ force(56)*y1**1*y2**0*y3**6&
+ force(56)*y1**0*y2**1*y3**6&
+ force(57)*y1**1*y2**1*y3**5&
+ force(58)*y1**2*y2**0*y3**5&
+ force(58)*y1**0*y2**2*y3**5&
+ force(59)*y1**2*y2**1*y3**4&
+ force(59)*y1**1*y2**2*y3**4&
+ force(60)*y1**2*y2**2*y3**3&
+ force(61)*y1**3*y2**0*y3**4&
+ force(61)*y1**0*y2**3*y3**4&
+ force(62)*y1**3*y2**1*y3**3&
+ force(62)*y1**1*y2**3*y3**3&
+ force(63)*y1**3*y2**2*y3**2&
+ force(63)*y1**2*y2**3*y3**2&
+ force(64)*y1**3*y2**3*y3**1&
+ force(65)*y1**4*y2**0*y3**3&
+ force(65)*y1**0*y2**4*y3**3&
+ force(66)*y1**4*y2**1*y3**2&
+ force(66)*y1**1*y2**4*y3**2&
+ force(67)*y1**4*y2**2*y3**1&
+ force(67)*y1**2*y2**4*y3**1&
+ force(68)*y1**4*y2**3*y3**0&
+ force(68)*y1**3*y2**4*y3**0&
+ force(69)*y1**5*y2**0*y3**2&
+ force(69)*y1**0*y2**5*y3**2&
+ force(70)*y1**5*y2**1*y3**1&
+ force(70)*y1**1*y2**5*y3**1&
+ force(71)*y1**5*y2**2*y3**0&
+ force(71)*y1**2*y2**5*y3**0&
+ force(72)*y1**6*y2**0*y3**1&
+ force(72)*y1**0*y2**6*y3**1&
+ force(73)*y1**6*y2**1*y3**0&
+ force(73)*y1**1*y2**6*y3**0&
+ force(74)*y1**7*y2**0*y3**0&
+ force(74)*y1**0*y2**7*y3**0
endif
if (N>74) then
v8 = force(75)*y1**0*y2**0*y3**8&
+ force(76)*y1**1*y2**0*y3**7&
+ force(76)*y1**0*y2**1*y3**7&
+ force(77)*y1**1*y2**1*y3**6&
+ force(78)*y1**2*y2**0*y3**6&
+ force(78)*y1**0*y2**2*y3**6&
+ force(79)*y1**2*y2**1*y3**5&
+ force(79)*y1**1*y2**2*y3**5&
+ force(80)*y1**2*y2**2*y3**4&
+ force(81)*y1**3*y2**0*y3**5&
+ force(81)*y1**0*y2**3*y3**5&
+ force(82)*y1**3*y2**1*y3**4&
+ force(82)*y1**1*y2**3*y3**4&
+ force(83)*y1**3*y2**2*y3**3&
+ force(83)*y1**2*y2**3*y3**3&
+ force(84)*y1**3*y2**3*y3**2&
+ force(85)*y1**4*y2**0*y3**4&
+ force(85)*y1**0*y2**4*y3**4&
+ force(86)*y1**4*y2**1*y3**3&
+ force(86)*y1**1*y2**4*y3**3&
+ force(87)*y1**4*y2**2*y3**2&
+ force(87)*y1**2*y2**4*y3**2&
+ force(88)*y1**4*y2**3*y3**1&
+ force(88)*y1**3*y2**4*y3**1&
+ force(89)*y1**4*y2**4*y3**0&
+ force(90)*y1**5*y2**0*y3**3&
+ force(90)*y1**0*y2**5*y3**3&
+ force(91)*y1**5*y2**1*y3**2&
+ force(91)*y1**1*y2**5*y3**2&
+ force(92)*y1**5*y2**2*y3**1&
+ force(92)*y1**2*y2**5*y3**1&
+ force(93)*y1**5*y2**3*y3**0&
+ force(93)*y1**3*y2**5*y3**0&
+ force(94)*y1**6*y2**0*y3**2&
+ force(94)*y1**0*y2**6*y3**2&
+ force(95)*y1**6*y2**1*y3**1&
+ force(95)*y1**1*y2**6*y3**1&
+ force(96)*y1**6*y2**2*y3**0&
+ force(96)*y1**2*y2**6*y3**0&
+ force(97)*y1**7*y2**0*y3**1&
+ force(97)*y1**0*y2**7*y3**1&
+ force(98)*y1**7*y2**1*y3**0&
+ force(98)*y1**1*y2**7*y3**0&
+ force(99)*y1**8*y2**0*y3**0&
+ force(99)*y1**0*y2**8*y3**0
endif
!
!th1 = 0.5d0*( 1.0d0-tanh( 0.0001_ark*( v0+v1+v2-50000_ark ) ) )
!
!f=(v0+v1+v2)+(v3+v4+v5+v6+v7+v8)*th1+vhh
!
!vhh = (v0+v1+v2)*(1.0_ark/r12**12+1.0_ark/r32**12+1.0_ark/rhh**12)*b1
!
f=v0+v1+v2+v3+v4+v5+v6+v7+v8+vhh
!
q1 = local(1)/bohr ; q2 = local(2)/bohr ; ycos = cos(alpha)
!
v_t = 0
!
!call potv(v_t,q1,q2,ycos)
!
f = f + v_t*219474.630670_ark
!
if (verbose>=6) write(out,"('MLpoten_xy2_tyuterev/end')")
end function MLpoten_xy2_tyuterev
!
! Defining potential energy function
!
function MLpoten_xy2_morse_cos(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
!
real(ark) :: r12,r32,alpha,xcos,v,v1,v2,v3,v4,v5,v6,v7,v8
real(ark) :: aa1,re12,alphae,xst,y1,y2,y3,xs1,xs2,v0,vp1,vp2,vp3
real(ark) :: g1,g2,b1,b2,rhh,vhh
integer(ik) :: N
real(ark) :: ycos,v_t,q1,q2
real(ark) :: a1(3),a2(3),t1,t2,w(3),cosalpha
character(len=cl) :: txt
!
if (verbose>=6) write(out,"('MLpoten_xy2_morse_cos/start')")
!
r12 = local(1) ; r32 = local(2) ; alpha = local(3)
!
re12 = force(1)
alphae = force(2)*pi/180.0_ark
aa1 = force(3)
!
select case(trim(molec%coords_transform))
case default
!
alpha = local(3)
!
case('R-PHI1-PHI2','R-PHI1-PHI2-Z')
!
a1(:) = xyz(2,:) - xyz(1,:)
a2(:) = xyz(3,:) - xyz(1,:)
!
t1 = sqrt(sum(a1(:)**2))
t2 = sqrt(sum(a2(:)**2))
!
a1 = a1(:)/t1
a2 = a2(:)/t2
!
w(:) = MLvector_product(a1,a2)
!
cosalpha = sum(a1(:)*a2(:))
!
txt = "pot_xy2"
!
alpha = aacos(cosalpha,txt)
!
if (alpha<sqrt(small_)) alpha = pi-asin( sqrt( sin(local(3))**2+sin(local(4))**2 ))
!
!alpha = pi-asin( sqrt( (local(3))**2+(local(4))**2 ))
!
end select
!
b1 = force(4)
b2 = force(5)
g1 = force(6)
g2 = force(7)
!
rhh=sqrt(r12**2+r32**2-2._ark*r12*r32*cos(alpha))
vhh=b1*exp(-g1*rhh)+b2*exp(-g2*rhh**2)
!
! calculate potential energy function values
!
y1=1.0_ark-exp(-aa1*(r12-re12))
y2=1.0_ark-exp(-aa1*(r32-re12))
!
y3=cos(alpha)-cos(alphae)
!
v0 = force( 8)*y1**0*y2**0*y3**0
v1 = force( 9)*y1**0*y2**0*y3**1&
+ force(10)*y1**1*y2**0*y3**0&
+ force(10)*y1**0*y2**1*y3**0
v2 = force(11)*y1**0*y2**0*y3**2&
+ force(12)*y1**1*y2**0*y3**1&
+ force(12)*y1**0*y2**1*y3**1&
+ force(13)*y1**1*y2**1*y3**0&
+ force(14)*y1**2*y2**0*y3**0&
+ force(14)*y1**0*y2**2*y3**0
v3 = force(15)*y1**0*y2**0*y3**3&
+ force(16)*y1**1*y2**0*y3**2&
+ force(16)*y1**0*y2**1*y3**2&
+ force(17)*y1**1*y2**1*y3**1&
+ force(18)*y1**2*y2**0*y3**1&
+ force(18)*y1**0*y2**2*y3**1&
+ force(19)*y1**2*y2**1*y3**0&
+ force(19)*y1**1*y2**2*y3**0&
+ force(20)*y1**3*y2**0*y3**0&
+ force(20)*y1**0*y2**3*y3**0
v4 =force(21)*y1**0*y2**0*y3**4&
+ force(22)*y1**1*y2**0*y3**3&
+ force(22)*y1**0*y2**1*y3**3&
+ force(23)*y1**1*y2**1*y3**2&
+ force(24)*y1**2*y2**0*y3**2&
+ force(24)*y1**0*y2**2*y3**2&
+ force(25)*y1**2*y2**1*y3**1&
+ force(25)*y1**1*y2**2*y3**1&
+ force(26)*y1**2*y2**2*y3**0&
+ force(27)*y1**3*y2**0*y3**1&
+ force(27)*y1**0*y2**3*y3**1&
+ force(28)*y1**3*y2**1*y3**0&
+ force(28)*y1**1*y2**3*y3**0&
+ force(29)*y1**4*y2**0*y3**0&
+ force(29)*y1**0*y2**4*y3**0
v5 =force(30)*y1**0*y2**0*y3**5&
+ force(31)*y1**1*y2**0*y3**4&
+ force(31)*y1**0*y2**1*y3**4&
+ force(32)*y1**1*y2**1*y3**3&
+ force(33)*y1**2*y2**0*y3**3&
+ force(33)*y1**0*y2**2*y3**3&
+ force(34)*y1**2*y2**1*y3**2&
+ force(34)*y1**1*y2**2*y3**2&
+ force(35)*y1**2*y2**2*y3**1&
+ force(36)*y1**3*y2**0*y3**2&
+ force(36)*y1**0*y2**3*y3**2&
+ force(37)*y1**3*y2**1*y3**1&
+ force(37)*y1**1*y2**3*y3**1&
+ force(38)*y1**3*y2**2*y3**0&
+ force(38)*y1**2*y2**3*y3**0&
+ force(39)*y1**4*y2**0*y3**1&
+ force(39)*y1**0*y2**4*y3**1&
+ force(40)*y1**4*y2**1*y3**0&
+ force(40)*y1**1*y2**4*y3**0&
+ force(41)*y1**5*y2**0*y3**0&
+ force(41)*y1**0*y2**5*y3**0
v6 =force(42)*y1**0*y2**0*y3**6&
+ force(43)*y1**1*y2**0*y3**5&
+ force(43)*y1**0*y2**1*y3**5&
+ force(44)*y1**1*y2**1*y3**4&
+ force(45)*y1**2*y2**0*y3**4&
+ force(45)*y1**0*y2**2*y3**4&
+ force(46)*y1**2*y2**1*y3**3&
+ force(46)*y1**1*y2**2*y3**3&
+ force(47)*y1**2*y2**2*y3**2&
+ force(48)*y1**3*y2**0*y3**3&
+ force(48)*y1**0*y2**3*y3**3&
+ force(49)*y1**3*y2**1*y3**2&
+ force(49)*y1**1*y2**3*y3**2&
+ force(50)*y1**3*y2**2*y3**1&
+ force(50)*y1**2*y2**3*y3**1&
+ force(51)*y1**3*y2**3*y3**0&
+ force(52)*y1**4*y2**0*y3**2&
+ force(52)*y1**0*y2**4*y3**2&
+ force(53)*y1**4*y2**1*y3**1&
+ force(53)*y1**1*y2**4*y3**1&
+ force(54)*y1**4*y2**2*y3**0&
+ force(54)*y1**2*y2**4*y3**0&
+ force(55)*y1**5*y2**0*y3**1&
+ force(55)*y1**0*y2**5*y3**1&
+ force(56)*y1**5*y2**1*y3**0&
+ force(56)*y1**1*y2**5*y3**0&
+ force(57)*y1**6*y2**0*y3**0&
+ force(57)*y1**0*y2**6*y3**0
v7 = force(58)*y1**0*y2**0*y3**7&
+ force(59)*y1**1*y2**0*y3**6&
+ force(59)*y1**0*y2**1*y3**6&
+ force(60)*y1**1*y2**1*y3**5&
+ force(61)*y1**2*y2**0*y3**5&
+ force(61)*y1**0*y2**2*y3**5&
+ force(62)*y1**2*y2**1*y3**4&
+ force(62)*y1**1*y2**2*y3**4&
+ force(63)*y1**2*y2**2*y3**3&
+ force(64)*y1**3*y2**0*y3**4&
+ force(64)*y1**0*y2**3*y3**4&
+ force(65)*y1**3*y2**1*y3**3&
+ force(65)*y1**1*y2**3*y3**3&
+ force(66)*y1**3*y2**2*y3**2&
+ force(66)*y1**2*y2**3*y3**2&
+ force(67)*y1**3*y2**3*y3**1&
+ force(68)*y1**4*y2**0*y3**3&
+ force(68)*y1**0*y2**4*y3**3&
+ force(69)*y1**4*y2**1*y3**2&
+ force(69)*y1**1*y2**4*y3**2&
+ force(70)*y1**4*y2**2*y3**1&
+ force(70)*y1**2*y2**4*y3**1&
+ force(71)*y1**4*y2**3*y3**0&
+ force(71)*y1**3*y2**4*y3**0&
+ force(72)*y1**5*y2**0*y3**2&
+ force(72)*y1**0*y2**5*y3**2&
+ force(73)*y1**5*y2**1*y3**1&
+ force(73)*y1**1*y2**5*y3**1&
+ force(74)*y1**5*y2**2*y3**0&
+ force(74)*y1**2*y2**5*y3**0&
+ force(75)*y1**6*y2**0*y3**1&
+ force(75)*y1**0*y2**6*y3**1&
+ force(76)*y1**6*y2**1*y3**0&
+ force(76)*y1**1*y2**6*y3**0&
+ force(77)*y1**7*y2**0*y3**0&
+ force(77)*y1**0*y2**7*y3**0
v8 = force(78)*y1**0*y2**0*y3**8&
+ force(79)*y1**1*y2**0*y3**7&
+ force(79)*y1**0*y2**1*y3**7&
+ force(80)*y1**1*y2**1*y3**6&
+ force(81)*y1**2*y2**0*y3**6&
+ force(81)*y1**0*y2**2*y3**6&
+ force(82)*y1**2*y2**1*y3**5&
+ force(82)*y1**1*y2**2*y3**5&
+ force(83)*y1**2*y2**2*y3**4&
+ force(84)*y1**3*y2**0*y3**5&
+ force(84)*y1**0*y2**3*y3**5&
+ force(85)*y1**3*y2**1*y3**4&
+ force(85)*y1**1*y2**3*y3**4&
+ force(86)*y1**3*y2**2*y3**3&
+ force(86)*y1**2*y2**3*y3**3&
+ force(87)*y1**3*y2**3*y3**2&
+ force(88)*y1**4*y2**0*y3**4&
+ force(88)*y1**0*y2**4*y3**4&
+ force(89)*y1**4*y2**1*y3**3&
+ force(89)*y1**1*y2**4*y3**3&
+ force(90)*y1**4*y2**2*y3**2&
+ force(90)*y1**2*y2**4*y3**2&
+ force(91)*y1**4*y2**3*y3**1&
+ force(91)*y1**3*y2**4*y3**1&
+ force(92)*y1**4*y2**4*y3**0&
+ force(93)*y1**5*y2**0*y3**3&
+ force(93)*y1**0*y2**5*y3**3&
+ force(94)*y1**5*y2**1*y3**2&
+ force(94)*y1**1*y2**5*y3**2&
+ force(95)*y1**5*y2**2*y3**1&
+ force(95)*y1**2*y2**5*y3**1&
+ force(96)*y1**5*y2**3*y3**0&
+ force(96)*y1**3*y2**5*y3**0&
+ force(97)*y1**6*y2**0*y3**2&
+ force(97)*y1**0*y2**6*y3**2&
+ force(98)*y1**6*y2**1*y3**1&
+ force(98)*y1**1*y2**6*y3**1&
+ force(99)*y1**6*y2**2*y3**0&
+ force(99)*y1**2*y2**6*y3**0&
+ force(100)*y1**7*y2**0*y3**1&
+ force(100)*y1**0*y2**7*y3**1&
+ force(101)*y1**7*y2**1*y3**0&
+ force(101)*y1**1*y2**7*y3**0&
+ force(102)*y1**8*y2**0*y3**0&
+ force(102)*y1**0*y2**8*y3**0
!
f=v0+v1+v2+v3+v4+v5+v6+v7+v8+vhh
!
if (verbose>=6) write(out,"('MLpoten_xy2_morse_cos/end')")
end function MLpoten_xy2_morse_cos
!
! Defining potential energy function
!
function MLpoten_xy2_tyuterev_alpha(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
!
real(ark) :: r12,r32,alpha,xcos,v,v1,v2,v3,v4,v5,v6,v7,v8
real(ark) :: aa1,re12,alphae,xst,y1,y2,y3,xs1,xs2,v0,vp1,vp2,vp3
real(ark) :: g1,g2,b1,b2,rhh,vhh
integer(ik) :: N
real(ark) :: ycos,v_t,q1,q2
real(ark) :: a1(3),a2(3),t1,t2,w(3),cosalpha
character(len=cl) :: txt
!
if (verbose>=6) write(out,"('MLpoten_xy2_tyuterev_alpha/start')")
!
r12 = local(1) ; r32 = local(2) ; alpha = local(3)
!
re12 = molec%req(1)
aa1 = molec%specparam(1)
!
if (molec%Nangles>0) then
alphae = molec%alphaeq(1)
else
alphae = pi+(-molec%taueq(1)+molec%taueq(2))
alpha = pi - local(3)
endif
!
select case(trim(molec%coords_transform))
case default
!
alpha = local(3)
!