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mol_zxy2.f90
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mol_zxy2.f90
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!
! This unit defines all specific routines for a fouratomic molecule of ZXY2 type
!
module mol_zxy2
use accuracy
use moltype
implicit none
public ML_b0_ZXY2,ML_coordinate_transform_ZXY2,ML_b0_SOHF
public ML_coordinate_transform_SOHF,ML_symmetry_transformation_ZXY2
public ML_rotsymmetry_ZXY2
public ML_MEP_zxy2_R_rho,ML_MEP_zxy2_rho_coeff
!public MLpoten_zxy2_mlt,MLpoten_zxy2_mep_r_alpha_rho_powers,MLpotential_zxy2_mep_r_alpha_rho_powers
!public MLdms2xyz_zxy2_symadap_powers,MLpoten_zxy2_andrey_coeff,MLpoten_h2cs_tz_damp1
!public MLpoten_h2cs_damp,MLpoten_sohf,MLpoten_zxy2_andrey_01
private
integer(ik), parameter :: verbose = 3 ! Verbosity level
contains
!
! Here we define the coordinate transformation from the local coordinates (r,alpha) to
! the internal coordinates chi used in the jacobian transformation and thereafter in the
! as conjugate momenta coordinates
!
function ML_coordinate_transform_ZXY2(src,ndst,direct) result (dst)
!
real(ark),intent(in) :: src(:)
integer(ik),intent(in) :: ndst
logical,intent(in):: direct
!
real(ark),dimension(ndst) :: dst
real(ark) :: dsrc(size(src))
real(ark) :: rho1,rho2,rho3,alpha1,alpha2,alpha3,cosdelta,cosalpha,delta,req(6)
real(ark) :: theta1,theta2,theta,phi,theta3,costheta3,tx1,ty1,tx2,ty2,tx0,t1,x1,x2,cosphi
real(ark) :: norm_2,tau,sindelta
!
!
integer(ik) :: nsrc
!
if (verbose>=5) write(out,"('ML_coordinate_transform_ZXY2/start')")
!
if (direct) then
!
dsrc(:) = src(:) - molec%local_eq(:)
!
else
!
dsrc(:) = src(:)
!
endif
!
nsrc = size(src)
!
select case(trim(molec%coords_transform))
case default
write (out,"('MLcoordinate_transform_func: coord. type ',a,' unknown')") trim(molec%coords_transform)
stop 'MLcoordinate_transform_func - bad coord. type'
!
case('SYMM-C2V')
!
!
if (direct) then
!
rho1 = (src(1) - molec%local_eq(1))/(src(1))
rho2 = (src(2) - molec%local_eq(2))/(src(2))
rho3 = (src(3) - molec%local_eq(3))/(src(3))
!
dst(1) = (rho2+rho3)/sqrt(2.0_ark)
dst(2) = rho1
dst(3) = (dsrc(4)+dsrc(5))/sqrt(2.0_ark)
dst(4) = dsrc(6)
dst(5) = (rho2-rho3)/sqrt(2.0_ark)
dst(6) = (dsrc(4)-dsrc(5))/sqrt(2.0_ark)
!
else ! not direct
!
dst(6) = dsrc(4)+molec%local_eq(6)
!
rho2 = (src(1)+src(5))/sqrt(2.0_ark)
rho3 = (src(1)-src(5))/sqrt(2.0_ark)
rho1 = src(2)
!
dst(1) = molec%local_eq(1)/(1.0_ark-rho1)
dst(2) = molec%local_eq(2)/(1.0_ark-rho2)
dst(3) = molec%local_eq(3)/(1.0_ark-rho3)
!
dst(4) = (src(3)+src(6))/sqrt(2.0_ark)+molec%local_eq(4)
dst(5) = (src(3)-src(6))/sqrt(2.0_ark)+molec%local_eq(5)
!
endif
!
!
case('R-S-TAU')
!
if (direct) then
!
dst(1:3) = dsrc(1:3)
!
dst(4) = (dsrc(4)+dsrc(5))/sqrt(2.0_ark)
dst(5) = (dsrc(4)-dsrc(5))/sqrt(2.0_ark)
!
dst(6) = src(6)
!
!
else ! not direct
!
dst(1:3) = dsrc(1:3)+molec%local_eq(1:3)
dst(6) = src(6)
!
dst(4) = (src(4)+src(5))/sqrt(2.0_ark)+molec%local_eq(4)
dst(5) = (src(4)-src(5))/sqrt(2.0_ark)+molec%local_eq(5)
!
endif
!
case('R-THETA-TAU')
!
if (direct) then
!
if (size(src)==7) then
!
dst(1:3) = dsrc(1:3)
dst(4:5) = dsrc(4:5)
dst(6) = dsrc(7)
!
else
!
dst(:) = dsrc(:)
!
endif
!
else ! not direct
!
if (size(dst)==7) then
!
dst(1:3) = dsrc(1:3)+molec%local_eq(1:3)
dst(4:5) = dsrc(4:5)+molec%local_eq(4:5)
dst(7) = dsrc(6)+molec%local_eq(7)
!
else
!
dst(:) = dsrc(:)+molec%local_eq(:)
!
endif
!
endif
!
case('R-THETA-TAU-MEP')
!
delta = src(6)
!
req(:) = ML_MEP_zxy2_R_rho(delta)
req(6) = pi
!
!cosdelta = cos(delta) + 1.0_ark
!
!req(1) = molec%local_eq(1)+sum(molec%force(2:5)*cosdelta**molec%pot_ind(1,2:5))
!req(2) = molec%local_eq(2)+sum(molec%force(7:10)*cosdelta**molec%pot_ind(2,7:10))
!req(3) = req(2)
!req(4) = molec%local_eq(4)+sum(molec%force(12:15)*cosdelta**molec%pot_ind(4,12:15))
!req(5) = req(4)
!req(6) = pi
!
if (direct) then
!
dst(:) = src(:)-req(:)
!
else ! not direct
!
dst(:) = src(:)+req(:)
!
endif
!
case('R-THETA-DELTA1')
!
! delta1 is the angle between r1 and [r2,r3]/(r2*r3*sin(alpha32))
!
if (direct) then
!
dst(1:5) = dsrc(1:5)
!
if (size(src)==7) then
!
alpha3 = src(6)
!
cosdelta = src(7)/sin(alpha3)
!
if ( abs(cosdelta)>1.0_ark+sqrt(small_) ) then
!
write (out,"('MLcoordinate_transform_func: cosdelta>1: ',f18.8)") cosdelta
write (out,"('Consider change difftype ')")
stop 'MLcoordinate_transform_func - bad cosdelta'
!
elseif ( cosdelta>=1.0_ark) then
!
dst(6) = 0.0_ark
!
else
dst(6) = acos(cosdelta)
!
endif
!
else
!
write (out,"('MLcoordinate_transform_func: wrong number of coordinates for R-THETA-DELTA: ',i6)") size(src)
stop 'MLcoordinate_transform_func - wrong number of coords'
!
endif
!
else ! not direct
!
if (size(dst)==7) then
!
dst(1:5) = dsrc(1:5)+molec%local_eq(1:5)
!
alpha1 = dsrc(4)+molec%local_eq(4)
alpha2 = dsrc(5)+molec%local_eq(5)
!
delta = src(6)
!
cosalpha=0.5_ark*(-2._ark*cos(alpha2)*cos(alpha1)+2._ark*sqrt(cos(alpha2)**2*cos(alpha1)**2 &
-2._ark*cos(delta)**2+cos(delta)**2*cos(alpha1)**2+cos(delta)**2*cos(alpha2)**2 &
+cos(delta)**4+1._ark-cos(alpha1)**2-cos(alpha2)**2))/(cos(delta)**2-1._ark)
!
if ( abs(cosalpha)>1.0_ark+sqrt(small_) ) then
!
write (out,"('MLcoordinate_transform_func: cosalpha>1: ',f18.8)") cosalpha
write (out,"('Consider change difftype ')")
stop 'MLcoordinate_transform_func - bad cosalpha'
!
elseif ( cosalpha>=1.0_ark) then
!
alpha3 = 0.0_ark
!
else
alpha3 = acos(cosalpha)
!
endif
!
dst(6) = alpha3
!
dst(7) = cos(delta)*sin(alpha3)
!
endif
endif
!
case('R-THETA-DELTA')
!
if (direct) then
!
dst(1:3) = dsrc(1:3)
!
if (size(src)==7) then
!
!dst(4) = dsrc(4)
!dst(5) = dsrc(5)
!dst(6) = src(7)
!
!theta1 = src(4)
!theta2 = src(5)
!theta3 = src(6)
!
!cosphi = (-cos(theta2)*cos(theta1)+cos(theta3))/(sin(theta2)*sin(theta1))
!
!if ( abs(cosphi)>1.0_ark+sqrt(small_) ) then
! !
! write (out,"('MLcoordinate_transform_func: cosphi>1: ',f18.8)") cosphi
! stop 'MLcoordinate_transform_func - bad cosphi'
! !
!elseif ( cosphi>=1.0_ark) then
! !
! phi = 0.0_ark
! !
!elseif ( cosphi<=-1.0_ark) then
! !
! phi = pi
! !
!else
! !
! phi = acos(cosphi)
! !
!endif
!
!if (src(7)>0) phi = 2.0_ark*pi-phi
!
dst(4) = dsrc(4)
dst(5) = dsrc(5)
dst(6) = src(7)
!
else
!
write (out,"('MLcoordinate_transform_func: wrong number of coordinates: ',i6)") size(src)
stop 'MLcoordinate_transform_func - wrong number of coords'
!
endif
!
else ! not direct
!
!
if (size(dst)==7) then
!
dst(1:3) = dsrc(1:3)+molec%local_eq(1:3)
!
theta1 = dsrc(4)+molec%local_eq(4)
theta2 = dsrc(5)+molec%local_eq(5)
!
delta = src(6)
!
!
t1 = ( cos(theta2)-1.0_ark )*( cos(theta2)+2.0_ark*cos(delta)**2-1.0_ark )*&
( cos(theta1)-1.0_ark )*( cos(theta1)-1.0_ark+2.0_ark*cos(delta)**2 )
!
if ( t1<-sqrt(small_) ) then
write (out,"('MLcoordinate_transform_func: sqrt(-1) for t1= ',f18.8)") t1
stop 'MLcoordinate_transform_func - bad sqrt(-1)'
elseif ( t1<sqrt(small_) ) then
t1 = 0
endif
!
x1 = -(-1.0_ark+cos(delta)**2+cos(theta2)-cos(theta2)*cos(delta)**2+cos(theta1)-&
cos(theta1)*cos(delta)**2-cos(theta2)*cos(theta1)+cos(theta1)*cos(theta2)*cos(delta)**2+sqrt( t1 ) )/&
(cos(delta)**2*sin(theta1)*sin(theta2))
!
t1 = ( cos(theta1)-1.0_ark )*( cos(theta1)-1.0_ark+2.0_ark*cos(delta)**2 )*&
( 2.0_ark*cos(theta2)*cos(delta)**2-2.0_ark*cos(delta)**2+1.0_ark-2.0_ark*cos(theta2)+cos(theta2)**2 )
!
if ( t1<-sqrt(small_) ) then
write (out,"('MLcoordinate_transform_func: sqrt(-1) for t1= ',f18.8)") t1
stop 'MLcoordinate_transform_func - bad sqrt(-1)'
elseif ( t1<sqrt(small_) ) then
t1 = 0
endif
!
x2 = -(-1.0_ark+cos(delta)**2+cos(theta2)-cos(theta2)*cos(delta)**2+cos(theta1)-&
cos(theta1)*cos(delta)**2-cos(theta2)*cos(theta1)+cos(theta1)*cos(theta2)*cos(delta)**2-sqrt( t1 ) )/&
(cos(delta)**2*sin(theta1)*sin(theta2))
!
cosphi = x1
!
costheta3 =sin(theta2)*cosphi*sin(theta1)+cos(theta2)*cos(theta1)
!
!if ( abs(cosphi)>1.0_ark+sqrt(small_) ) then
! !
! write (out,"('MLcoordinate_transform_func: costheta3>1: ',f18.8)") costheta3
! stop 'MLcoordinate_transform_func - bad costheta3'
! !
!elseif ( cosphi>=1.0_ark) then
! !
! phi = 0.0_ark
! !
!else
! phi = acos(cosphi)
! !
!endif
!
if ( abs(costheta3)>1.0_ark+sqrt(small_) ) then
!
write (out,"('MLcoordinate_transform_func: costheta3>1: ',f18.8)") costheta3
stop 'MLcoordinate_transform_func - bad costheta3'
!
elseif ( costheta3>=1.0_ark) then
!
theta3 = 0.0_ark
!
else
theta3 = acos(costheta3)
!
endif
!
!tau = sin(theta1)*sin(theta2)*sin(phi)
!
!norm_2 = 3.0_ark-cos(theta3)**2-cos(theta2)**2-cos(theta1)**2+2.0_ark*cos(theta3)*cos(theta2)-2.0_ark*cos(theta2)+&
! 2.0_ark*cos(theta2)*cos(theta3)-2.0_ark*cos(theta2)+2.0_ark*cos(theta2)*cos(theta2)-2.0_ark*cos(theta3)
!!
!if (norm_2<small_.and.abs(tau)<small_) then
! !
! sindelta = 1.0_ark
! !
!elseif(norm_2<small_) then
! !
! write (out,"('MLcoordinate_transform_func: norm2 = ',f18.8', delta = infty!')") norm_2
! stop 'MLcoordinate_transform_func - bad norm2'
! !
!else
! !
! sindelta = tau/sqrt(norm_2)
! !
!endif
!!
!if ( abs(sindelta)>1.0_ark+sqrt(small_) ) then
! !
! write (out,"('MLcoordinate_transform_func: sindelta>1: ',f18.8)") sindelta
! stop 'MLcoordinate_transform_func - bad sindelta'
! !
!elseif ( sindelta>=1.0_ark) then
! !
! delta = 0.0_ark
! !
!else
! !
! delta = asin(sindelta)
! !
!endif
!
dst(4) = theta1
dst(5) = theta2
dst(6) = theta3
!
dst(7) = src(6)
!
elseif (size(src)==6) then
!
write(out,"('MLcoordinate_transform_func: inverse for r-s-delta with 6 coords not implemenetd')")
stop 'MLcoordinate_transform_func: inverse for r-s-delta with 6 coords not implemenetd'
!
endif
!
endif
!
end select
!
!
if (verbose>=5) write(out,"('ML_coordinate_transform_ZXY2/end')")
!
!
end function ML_coordinate_transform_ZXY2
!
!
! Here we define structural parameters a0 for rigid XY twoatomic molecule.
!
subroutine ML_b0_ZXY2(Npoints,Natoms,b0,rho_i,rho_ref,rho_borders)
integer(ik),intent(in) :: Npoints,Natoms
real(ark), intent(out) :: b0(Natoms,3,0:Npoints)
real(ark), intent(in),optional :: rho_i(0:Npoints)
real(ark), intent(out),optional :: rho_ref
real(ark), intent(in),optional :: rho_borders(2) ! rhomim, rhomax - borders
real(ark) :: a0(molec%Natoms,3),CM_shift,tau,cosalpha_2,costau,delta,cosrho,req(1:3),alphaeq(1:2),tau_
real(ark) :: xieq(6),rho,theta,sint_2,theta12,beta
integer(ik) :: Nbonds,i,n
if (verbose>=4) write(out,"('ML_b0_ZXY2/start')")
Nbonds = size(molec%req)
if (Nbonds/=3) then
write(out,"('ML_b0_ZXY2: Nbonds must be 3 in this routine, not ',i9)") Nbonds
stop 'ML_b0_ZXY2: wrong Nbonds '
endif
if (molec%Natoms/=4) then
write(out,"('ML_b0_ZXY2: Natoms must be 4 in this routine, not ',i9)") molec%Natoms
stop 'ML_b0_ZXY2: wrong Natoms '
endif
select case(molec%dihedtype(1))
case default
write (out,"('ML_b0_ZXY2: dihedral type ',i4,' is not working here')") molec%dihedtype(1)
stop 'ML_b0_ZXY2 - bad dihedral type'
!
case( 1)
!
tau = pi
!
case(-2)
!
tau = molec%taueq(1)
!
case(2)
!
tau = molec%taueq(1)
!
end select
!
if (trim(molec%coords_transform)=='R-THETA-TAU-MEP') then
!
!if (trim(molec%potentype)/='POTEN_ZXY2_MEP_R_ALPHA_RHO_POWERS') then
! write (out,"('ML_b0_ZXY2: potential function',a,' cannot be used with coord type ',a)") trim(molec%potentype),trim(molec%coords_transform)
! stop 'ML_b0_ZXY2 - bad PES type'
!endif
!
!
rho = tau
!
xieq(:) = ML_MEP_zxy2_R_rho(rho)
!
req(1:3) = xieq(1:3)
alphaeq(1:2) = xieq(1:2)
!
endif
!
a0(1,1) = 0.0_ark
a0(1,2) = 0.0_ark
a0(1,3) = 0.0_ark
!
a0(2,1) = 0.0_ark
a0(2,2) = 0.0_ark
a0(2,3) = molec%req(1)
!
a0(3,1) = molec%req(2)*sin(molec%alphaeq(1))*cos(tau*0.5_ark)
a0(3,2) =-molec%req(2)*sin(molec%alphaeq(1))*sin(tau*0.5_ark)
a0(3,3) = molec%req(2)*cos(molec%alphaeq(1))
!
a0(4,1) = molec%req(2)*sin(molec%alphaeq(1))*cos(tau*0.5_ark)
a0(4,2) = molec%req(2)*sin(molec%alphaeq(1))*sin(tau*0.5_ark)
a0(4,3) = molec%req(2)*cos(molec%alphaeq(1))
!
do n = 1,3
CM_shift = sum(a0(:,n)*molec%AtomMasses(:))/sum(molec%AtomMasses(:))
a0(:,n) = a0(:,n) - CM_shift
enddo
!
b0(:,:,0) = a0(:,:)
!
!
if (Npoints/=0) then
!
if (.not.present(rho_borders).or..not.present(rho_ref)) then
write(out,"('ML_b0_ZXY2: rho_borders and rho_ref must be presented if Npoints ne 0 ')")
stop 'ML_b0_ZXY2: rho_borders or rho_ref not specified '
endif
!
rho_ref = 0 ! pi
!
do i = 0,npoints
!
theta = molec%alphaeq(1)
!
tau = rho_i(i)
!
select case(molec%dihedtype(1))
!
case( -1,1)
!
beta = rho_i(i)+pi*0.5_ark
!
sint_2 = sin(molec%alphaeq(1)*0.5_ark)*sin(beta)
!
if ( abs(sint_2)>1.0_ark+sqrt(small_) ) then
!
write (out,"('ML_b0_ZXY2: sint_2>1: ',f18.8)") sint_2
stop 'ML_b0_ZXY2 - bad sint_2'
!
elseif ( sint_2>=1.0_ark) then
theta = pi
else
theta = 2.0_ark*asin(sint_2)
endif
!
theta12 = 2.0_ark*(pi-molec%alphaeq(1))
!
sint_2 = sin(molec%alphaeq(1))*sin(beta)
!
if ( abs(sint_2)>1.0_ark+sqrt(small_) ) then
!
write (out,"('ML_b0_ZXY2: sint_2>1: ',f18.8)") sint_2
stop 'ML_b0_ZXY2 - bad sint_2'
!
elseif ( sint_2>=1.0_ark) then
theta12 = pi
else
theta12 = 2.0_ark*asin(sint_2)
endif
!
costau = (-cos(theta)*cos(theta)+cos(theta12))/(sin(theta)*sin(theta))
!
if ( abs(costau)>1.0_ark+sqrt(small_) ) then
!
write (out,"('ML_b0_ZXY2: costau>1: ',f18.8)") costau
stop 'ML_b0_ZXY2 - bad costau'
!
elseif ( costau>=1.0_ark) then
tau = 0.0_ark
elseif ( costau<=-1.0_ark) then
tau = pi
else
tau = acos(costau)
endif
!
if (beta>pi*0.5_ark) tau = 2.0_ark*pi-tau
!
case(-2,2)
!
tau = rho_i(i)+pi
!
end select
!
if (trim(molec%coords_transform)=='R-THETA-TAU-MEP') then
!
rho = tau
!
xieq(:) = ML_MEP_zxy2_R_rho(rho)
!
req(1:3) = xieq(1:3)
alphaeq(1:2) = xieq(1:2)
!
!cosrho = cos(tau) + 1.0_ark
!
!req(1) = molec%req(1)+sum(molec%force(2:5 )*cosrho**molec%pot_ind(1,2:5 ))
!req(2) = molec%req(2)+sum(molec%force(7:10)*cosrho**molec%pot_ind(2,7:10))
!req(3) = req(2)
!alphaeq(1) = molec%alphaeq(1)+sum(molec%force(12:15)*cosrho**molec%pot_ind(4,12:15))
!alphaeq(2) = alphaeq(1)
!
!
endif
!
b0(1,1,i) = 0.0_ark
b0(1,2,i) = 0.0_ark
b0(1,3,i) = 0.0_ark
!
b0(2,1,i) = 0.0_ark
b0(2,2,i) = 0.0_ark
b0(2,3,i) = molec%req(1)
!
b0(3,1,i) = molec%req(2)*sin(theta)*cos(tau*0.5_ark)
b0(3,2,i) =-molec%req(2)*sin(theta)*sin(tau*0.5_ark)
b0(3,3,i) = molec%req(2)*cos(theta)
!
b0(4,1,i) = molec%req(2)*sin(theta)*cos(tau*0.5_ark)
b0(4,2,i) = molec%req(2)*sin(theta)*sin(tau*0.5_ark)
b0(4,3,i) = molec%req(2)*cos(theta)
!
call MLorienting_a0(molec%Natoms,molec%AtomMasses,b0(:,:,i))
!
! Find center of mass
!
do n = 1,3
CM_shift = sum(b0(:,n,i)*molec%AtomMasses(:))/sum(molec%AtomMasses(:))
b0(:,n,i) = b0(:,n,i) - CM_shift
enddo
!
!do n = 1,molec%Natoms
! b0(n,:,i) = matmul(transpose(transform),b0(n,:,i))
!enddo
!
if (verbose>=3) then
write(out,"(i6)") molec%natoms
!
write(out,"(/'C',3x,3f14.8)") b0(1,:,i)
write(out,"( 'O',3x,3f14.8)") b0(2,:,i)
write(out,"( 'H',3x,3f14.8)") b0(3,:,i)
write(out,"( 'H',3x,3f14.8)") b0(4,:,i)
!
endif
!
if (verbose>=4) then
write(out,"('b0',i4,12f12.8)") i,b0(:,:,i)
endif
!
enddo
!
endif
!
if (verbose>=4) write(out,"('ML_b0_ZXY2/end')")
end subroutine ML_b0_ZXY2
!
! Defining MEP function for H2CO molecule
!
function ML_MEP_zxy2_R_rho(x) result(dst)
real(ark),intent(in) :: x
real(ark) :: dst(6)
real(ark) :: cosrho
!
cosrho = cos(x) + 1.0_ark
!
dst(1) = sum(molec%mep_params(1:5 )*cosrho**molec%mep_ind(1,1:5 ))
dst(2) = sum(molec%mep_params(6:10)*cosrho**molec%mep_ind(2,6:10))
dst(3) = dst(2)
dst(4) = sum(molec%mep_params(11:15)*cosrho**molec%mep_ind(4,11:15))
dst(5) = dst(4)
dst(6) = x
!
end function ML_MEP_zxy2_R_rho
!
! Defining MEP function for H2CS molecule
!
function ML_MEP_zxy2_rho_coeff(x) result(dst)
real(ark),intent(in) :: x
real(ark) :: dst(6)
real(ark) :: cs,rad
!
rad=pi/180.0_ark
!
cs=1.0_ark+cos(x)
!
dst(1) = molec%mep_params(1)+molec%mep_params(2)*cs+molec%mep_params(3)*cs**2+molec%mep_params(4)*cs**3+&
molec%mep_params( 5)*cs**4
dst(2) = molec%mep_params(6)+molec%mep_params(7)*cs+molec%mep_params(8)*cs**2+molec%mep_params(9)*cs**3+&
molec%mep_params(10)*cs**4
dst(3) = dst(2)
dst(4) = molec%mep_params(11)*rad+molec%mep_params(12)*cs+molec%mep_params(13)*cs**2+&
molec%mep_params(14)*cs**3+molec%mep_params(15)*cs**4
dst(5) = dst(4)
dst(6) = x
!
end function ML_MEP_zxy2_rho_coeff
! Here we define structural parameters a0 for ABCD molecule,
!
subroutine ML_b0_SOHF(Npoints,Natoms,b0,rho_i,rho_ref,rho_borders)
!
integer(ik),intent(in) :: Npoints,Natoms
real(ark), intent(out) :: b0(Natoms,3,0:Npoints)
real(ark), intent(in) ,optional :: rho_i(0:Npoints)
real(ark), intent(out),optional :: rho_ref
real(ark),intent(in),optional :: rho_borders(2) ! rhomim, rhomax - borders
!
real(ark) :: transform(3,3),a0(molec%Natoms,3),CM_shift
real(ark) :: r_at(1:molec%ncoords),a0_ark(molec%Natoms,3)
real(ark) :: tau,alpha_SOF,alpha_HOS,alpha_HOF,phi,cosa,tau_2,cosphi
!
integer(ik) :: i
!
if (verbose>=4) write(out,"('ML_b0_SOHF/start')")
!
if (size(molec%req)/=3) then
write(out,"('ML_b0_SOHF: Nbonds must be 3 in this routine, not ',i9)") size(molec%req)
stop 'ML_b0_SOHF: wrong Nbonds '
endif
if (molec%Natoms/=4) then
write(out,"('ML_b0_SOHF: Natoms must be 4 in this routine, not ',i9)") molec%Natoms
stop 'ML_b0_SOHF: wrong Natoms '
endif
!
r_at(:) = molec%local_eq(:)
!
if (molec%ncoords==7) then
!
r_at(1:7) = molec%local_eq(1:7)
!
else
!
write(out,"('ML_b0_SOHF: Ncoords must be 7 in this routine, not ',i9)") molec%ncoords
!stop 'ML_b0_SOHF: wrong Ncoords '
!
endif
!
alpha_SOF = r_at(4)
alpha_HOF = r_at(5)
alpha_HOS = r_at(6)
!
tau_2 = 1.0_ark-cos(alpha_SOF)**2-cos(alpha_HOF)**2-cos(alpha_HOS)**2 &
+2.0_ark*cos(alpha_SOF)*cos(alpha_HOF)*cos(alpha_HOS)
!
phi = sqrt(tau_2)
!
cosphi = ( cos(alpha_HOS)-cos(alpha_HOF)*cos(alpha_SOF) )/( sin(alpha_HOF)*sin(alpha_SOF) )
!
if ( abs(cosphi)>1.0_ark+sqrt(small_) ) then
!
write (out,"('ML_b0_transform_SOHF: cosphi>1: ',f18.8)") cosphi
write (out,"('Consider change difftype ')")
stop 'ML_b0_transform_SOHF - bad cosphi'
!
elseif ( abs(cosphi)>=1.0_ark) then
!
phi = 0.0_ark
!
else
phi = acos(cosphi)
!
endif
!
r_at(7) = phi
!
call MLfromlocal2cartesian(1,r_at,a0_ark)
!
a0 = a0_ark
!
call MLorienting_a0(molec%Natoms,molec%AtomMasses,a0,transform)
!
b0(:,:,0) = a0(:,:)
!
if (verbose>=3) then
write(out,"(i6)") molec%natoms
!
write(out,"(/'O',3x,3f14.8)") b0(1,:,0)
write(out,"( 'F',3x,3f14.8)") b0(2,:,0)
write(out,"( 'S',3x,3f14.8)") b0(3,:,0)
write(out,"( 'H',3x,3f14.8)") b0(4,:,0)
endif
if (Npoints/=0) then
!
if (.not.present(rho_borders).or..not.present(rho_ref)) then
write(out,"('ML_b0_SOHF: rho_borders and rho_ref must be presented if Npoints ne 0 ')")
stop 'ML_b0_SOHF: rho_borders or rho_ref not specified '
endif
!
do i = 0,npoints
!
rho_ref = pi*0.5_ark
!
r_at(1:6) = molec%local_eq(1:6)
!
phi =rho_i(i)
!
alpha_SOF = r_at(4)
alpha_HOF = r_at(5)
alpha_HOS = r_at(6)
!
cosa = cos(alpha_HOF)*cos(alpha_SOF) + sin(alpha_HOF)*sin(alpha_SOF)*cos(phi)
!
alpha_HOF = acos(cosa)
!
r_at(6) = alpha_HOF
!
tau_2 = 1.0_ark-cos(alpha_SOF)**2-cos(alpha_HOF)**2-cos(alpha_HOS)**2 &
+2.0_ark*cos(alpha_SOF)*cos(alpha_HOF)*cos(alpha_HOS)
!
!phi = sign(1.0_ark,phi-pi)*sqrt(tau_2)
!
r_at(7) = phi
!
call MLfromlocal2cartesian(1,r_at,a0_ark)
!
a0 = a0_ark
!
call MLorienting_a0(molec%Natoms,molec%AtomMasses,a0,transform)
!
b0(:,:,i) = a0(:,:)
!
if (verbose>=4) then
write(out,"(i6)") molec%natoms
!
write(out,"(/'O',3x,3f14.8)") b0(1,:,i)
write(out,"( 'F',3x,3f14.8)") b0(2,:,i)
write(out,"( 'S',3x,3f14.8)") b0(3,:,i)
write(out,"( 'H',3x,3f14.8)") b0(4,:,i)
!
endif
!
enddo
!
endif
!
if (verbose>=4) write(out,"('ML_b0_SOHF/start')")
end subroutine ML_b0_SOHF
!function ML_coordinate_transform_SOHF(src,ndst,direct) result (dst)
! !
! real(ark),intent(in) :: src(:)
! integer(ik),intent(in) :: ndst
! logical,intent(in):: direct
! !
! real(ark),dimension(ndst) :: dst
function ML_coordinate_transform_SOHF(src,ndst,direct) result (dst)
!
real(ark),intent(in) :: src(:)
integer(ik),intent(in) :: ndst
logical,intent(in):: direct
!
real(ark),dimension(ndst) :: dst
!
real(ark) :: dsrc(size(src))
real(ark) :: cosalpha,c_t(molec%Nmodes,molec%Nmodes)
real(ark) :: alpha,sinrho,s6,alpha1,alpha2,alpha3,tau_2,r1,r2,r3,norm_2,sindelta
real(ark) :: alpha_SOF,alpha_HOS,alpha_HOF,cosphi,phi,cosa
!
!
integer(ik) :: nsrc
!
if (verbose>=5) write(out,"('ML_coordinate_transform_SOHF/start')")
!
if (direct) then
!
dsrc(:) = src(:) - molec%local_eq(:)
!
else
!
dsrc(:) = src(:)
!
endif
!
nsrc = size(src)
!
select case(trim(molec%coords_transform))
case default
write (out,"('ML_coordinate_transform_SOHF: coord. type ',a,' unknown')") trim(molec%coords_transform)
stop 'ML_coordinate_transform_SOHF - bad coord. type'
!
case('NORMAL')
!
if (direct) then
dst = src
else
dst = src
endif
!
case('R-S-PHI')
!
if (direct) then
!
if (size(src)/=7) then
!
write(out,"('ML_coordinate_transform_SOHF, R-S-DELTA: Ncoords must be 7 in this routine, not ',i9)") molec%ncoords
stop 'ML_coordinate_transform_SOHF, R-S-DELTA: wrong Ncoords '
!
endif
!
dst(1:3) = dsrc(1:3)
!
!dst(4) = 1.0_ark/sqrt(6.0_ark)*( 2.0_ark*dsrc(4)-dsrc(5)-dsrc(6) )
!dst(5) = 1.0_ark/sqrt(2.0_ark)*( dsrc(5)-dsrc(6) )
!
alpha_SOF = src(4)
alpha_HOF = src(5)
alpha_HOS = src(6)
!
dst(4) = dsrc(4) !alpha_SOF
dst(5) = dsrc(5) !alpha_HOF
!
cosphi = ( cos(alpha_HOS)-cos(alpha_HOF)*cos(alpha_SOF) )/( sin(alpha_HOF)*sin(alpha_SOF) )
!
if ( abs(cosphi)>1.0_ark+sqrt(small_) ) then
!
write (out,"('ML_coordinate_transform_SOHF: cosphi>1: ',f18.8)") cosphi
write (out,"('Consider change difftype ')")
stop 'ML_coordinate_transform_SOHF - bad cosphi'
!
elseif ( abs(cosphi)>=1.0_ark) then
!
phi = 0.0_ark
!
else
phi = acos(cosphi)
!
if (src(7)>0) phi = phi + pi
!
endif
!
dst(6) = phi
!
else ! not direct
!
!
if (size(dst)/=7) then
!
write(out,"('ML_coordinate_transform_SOHF, R-S-DELTA: Ncoords must be 7 in this routine, not ',i9)") molec%ncoords
stop 'ML_coordinate_transform_SOHF, R-S-DELTA : wrong Ncoords '
!
endif
!
dst(1:3) = src(1:3)+molec%local_eq(1:3)
!
alpha_SOF = src(4)+molec%local_eq(4)
alpha_HOF = src(5)+molec%local_eq(5)
!
phi = src(6)
!
cosa = cos(alpha_HOF)*cos(alpha_SOF) + sin(alpha_HOF)*sin(alpha_SOF)*cos(phi)
!
if ( abs(cosa)>1.0_ark+sqrt(small_) ) then
!
write (out,"('ML_coordinate_transform_SOHF: cosa>1: ',f18.8)") cosa
write (out,"('Consider change difftype ')")
stop 'ML_coordinate_transform_SOHF - bad cosa'
!
elseif ( abs(cosa)>=1.0_ark) then