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mol_c2h6.f90
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! This unit defines all specific routines for a eight-atomic molecule of ethane-type
module mol_c2h6
use accuracy
use moltype
implicit none
public ML_coordinate_transform_C2H6, ML_b0_C2H6, ML_symmetry_transformation_C2H6, ML_rotsymmetry_C2H6
private
integer(ik), parameter :: verbose = 3 ! Verbosity level
!--------------------------
! ZMAT_4BETA_1TAU
!--------------------------
!
!ZMAT
!C 0 0 0 0 12.00000000
!C 1 0 0 0 12.00000000
!H 1 2 0 0 1.00782505
!H 1 2 3 2 1.00782505
!H 1 2 3 -2 1.00782505
!H 2 1 3 2 1.00782505
!H 2 1 5 2 1.00782505
!H 2 1 5 -2 1.00782505
!end
! 1 r_12 0 1.52579576
! 2 r_31 0 1.09074923
! 3 r_41 0 1.09074923
! 4 r_51 0 1.09074923
! 5 r_62 0 1.09074923
! 6 r_72 0 1.09074923
! 7 r_82 0 1.09074923
! 8 alpha_312 0 111.0 DEG
! 9 alpha_412 0 111.0 DEG
! 10 alpha_512 0 111.0 DEG
! 11 alpha_621 0 111.0 DEG
! 12 alpha_721 0 111.0 DEG
! 13 alpha_821 0 111.0 DEG
! 14 thet12 0 120.00 DEG
! 15 thet13 0 120.00 DEG
! 16 thet45 0 120.00 DEG
! 17 thet64 0 120.00 DEG
! 18 t14 0 180.00 DEG
!end
contains
function ML_coordinate_transform_C2H6(src,ndst,direct) result (dst)
!
! Transformtation from Z-matrix to TROVE coords
!
real(ark),intent(in) :: src(:)
integer(ik),intent(in) :: ndst
logical,intent(in):: direct
!
real(ark),dimension(ndst) :: dst
integer(ik) :: nsrc
real(ark) :: tau4213,tau5124,tau6213,tau5126
real(ark) :: tau1, tau2, b1_zmat, b2_zmat, tau1_zmat, dtau, db1, db2
!
real(ark) :: tau16,tau34,tau36,tau24,tau25,theta12,theta23,theta31,theta56,theta45,theta64,&
S1,S2,S3,S4,S5,S6,taubar,tau,S14,S15,S16,S17,S18
real(ark) :: tau14,tau35,theta13,theta46
if (verbose>=5) write(out, '(/a)') 'ML_coordinate_transform_C2H6/start'
!
nsrc = size(src)
!
select case(trim(molec%coords_transform))
!
case default
!
write(out, '(/a,1x,a,1x,a)') &
'ML_coordinate_transform_C2H6 error: coordinate type =', trim(molec%coords_transform), 'is unknown'
stop 'ML_coordinate_transform_C2H6 error: bad coordinate type'
!
case('ZMAT_4BETA_1TAU','C2H6_4BETA_1TAU')
! ORDER CHANGED HERE AS WANT TBAR TO BE 18TH COORDINATE BUT NEEDS
! TO BE 16TH COORDINATE IN Z-MAT
!
if (direct) then ! transform from Z-matrix coords to TROVE coords
dst(1:13) = src(1:13)-molec%local_eq(1:13)
dst(14) = (3.0_ark*src(14) - 2.0_ark*pi)/sqrt(6.0_ark)
dst(15) = ( 2.0_ark*src(15) - 2.0_ark*pi + src(14))/sqrt(2.0_ark)
dst(16) = (3.0_ark*src(18) - 2.0_ark*pi)/sqrt(6.0_ark)
dst(17) = ( 2.0_ark*src(17) - 2.0_ark*pi + src(18))/sqrt(2.0_ark)
dst(18) = ( ( 3.0_ark*src(16) + src(14) - src(15) + src(17) - src(18))/3.0_ark ) - molec%local_eq(16)
!
else ! transform from TROVE coords to Z-matrix coords
!
dst(1:13) = src(1:13)+molec%local_eq(1:13)
dst(14) = ((sqrt(6.0_ark))*src(14) + 2.0_ark*pi)/3.0_ark
dst(15) = ( (sqrt(2.0_ark))*src(15) - dst(14) + 2.0_ark*pi)/2.0_ark
dst(18) = ((sqrt(6.0_ark))*src(16) + 2.0_ark*pi)/3.0_ark
dst(17) = ( (sqrt(2.0_ark))*src(17) - dst(18) + 2.0_ark*pi)/2.0_ark
dst(16) = ( (3.0_ark*src(18) - dst(14) + dst(15) - dst(17) + dst(18) )/3.0_ark ) + molec%local_eq(16)
!
endif
!
case('R-R16-BETA16-THETA-TAU-XXXX')
! ORDER CHANGED HERE AS WANT TBAR TO BE 18TH COORDINATE BUT NEEDS
! TO BE 16TH COORDINATE IN Z-MAT
!
if (direct) then ! transform from Z-matrix coords to TROVE coords
dst(1:13) = src(1:13)-molec%local_eq(1:13)
!
tau14 = src(14)
tau24 = src(15)
tau25 = src(16)
tau35 = src(17)
tau36 = src(18)
!
theta12 = tau14-tau24
theta23 = tau25-tau35
theta13 = 2.0_ark*pi-theta12-theta23
!
theta56 = tau35-tau36
theta45 = tau24-tau25
theta46 = 2.0_ark*pi-theta56-theta45
!
dst(14) = ( 2.0_ark*theta12 - theta13 - theta23 )/sqrt(6.0_ark)
dst(15) = ( theta13 - theta23 )/sqrt(2.0_ark)
!
dst(16) = ( 2.0_ark*theta46 - theta45 - theta56 )/sqrt(6.0_ark)
dst(17) = ( theta45 - theta56 )/sqrt(2.0_ark)
!
dst(18) = ( tau14+tau25+tau36 )/(3.0_ark)-pi
!
else ! transform from TROVE coords to Z-matrix coords
!
dst(1:13) = src(1:13)+molec%local_eq(1:13)
!
S14 = src(14)
S15 = src(15)
S16 = src(16)
S17 = src(17)
S18 = src(18)
!tau14 = 1.0_ark/3.0_ark*sqrt(2.0_ark)*S17-1.0_ark/3.0_ark*sqrt(2.0_ark)*S15+S18+Pi
!tau35 = S18+1.0_ark/3.0_ark*Pi-1.0_ark/6.0_ark*sqrt(2.0_ark)*S17+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15-1.0_ark/6.0_ark*sqrt(6.0_ark)*S14-1.0_ark/6.0_ark*sqrt(6.0_ark)*S16
!tau36 = -1.0_ark/6.0_ark*sqrt(6.0_ark)*S14+1.0_ark/6.0_ark*sqrt(6.0_ark)*S16+S18+Pi-1.0_ark/6.0_ark*sqrt(2.0_ark)*S17+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15
!tau25 = -1.0_ark/6.0_ark*sqrt(2.0_ark)*S17+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15+S18+Pi+1.0_ark/6.0_ark*sqrt(6.0_ark)*S14-1.0_ark/6.0_ark*sqrt(6.0_ark)*S16
!tau24 = S18+1.0_ark/3.0_ark*Pi+1.0_ark/6.0_ark*sqrt(6.0_ark)*S14+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15+1.0_ark/3.0_ark*sqrt(2.0_ark)*S17
tau14 = 1.0_ark/6.0_ark*sqrt(2._ark)*S17+4.0_ark/3.0_ark*Pi-1.0_ark/6.0_ark*sqrt(2._ark)*S15-1.0_ark/6*sqrt(2._ark)*&
sqrt(3.0_ark)*S16+1.0_ark/6*sqrt(2.0_ark)*sqrt(3.0_ark)*S14+&
1.0_ark/3.0_ark*sqrt(3.0_ark)*S18
tau24 = 2.0_ark/3.0_ark*Pi+1.0_ark/3*sqrt(3.0_ark)*S18-1.0_ark/6.0_ark*sqrt(2.0_ark)*S15+1.0_ark/6*sqrt(2.0_ark)*S17-&
1.0_ark/6*sqrt(2.0_ark)*sqrt(3.0_ark)*S14-&
1.0_ark/6.0_ark*sqrt(2.0_ark)*sqrt(3.0_ark)*S16
tau25 = -1.0_ark/3.0_ark*sqrt(2.0_ark)*S17-1.0_ark/6.0_ark*sqrt(2.0_ark)*S15-1.0_ark/6.0_ark*sqrt(2.0_ark)*sqrt(3.0_ark)*S14+&
1.0_ark/3.0_ark*sqrt(3.0_ark)*S18
tau36 = 1.0_ark/3.0_ark*sqrt(3.0_ark)*S18-4.0_ark/3.0_ark*Pi+1.0_ark/3.0_ark*sqrt(2.0_ark)*S15+1.0_ark/6*sqrt(2.0_ark)*S17+&
1.0_ark/6.0_ark*sqrt(2.0_ark)*sqrt(3.0_ark)*S16
tau35 = -2.0_ark/3.0_ark*Pi+1.0_ark/3.0_ark*sqrt(3.0_ark)*S18+1.0_ark/3.0_ark*sqrt(2.0_ark)*S15-1.0_ark/3.0_ark*sqrt(2.0_ark)*S17
!S1 = src(14)
!S2 = src(15)
!S3 = 2.0_ark*pi
!S4 = src(16)
!S5 = src(17)
!S6 = 2.0_ark*pi
!taubar = src(18)+3.0_ark*pi/sqrt(3.0_ark)
!Tau = taubar*sqrt(3.0_ark)
!
!theta23 = 1.0_ark/3.0_ark*(sqrt(6.0_ark)*S1+S3)
!theta13 = sqrt(6.0_ark)/18.0_ark*( 3.0_ark*sqrt(3.0_ark)*S2+sqrt(6.0_ark)*S3-3.0_ark*S1)
!theta12 = sqrt(6.0_ark)/18.0_ark*(-3.0_ark*sqrt(3.0_ark)*S2+sqrt(6.0_ark)*S3-3.0_ark*S1)
!
!theta56 = 1.0_ark/3.0_ark*(sqrt(6.0_ark)*S4+S6)
!theta46 = sqrt(6.0_ark)/18.0_ark*( 3.0_ark*sqrt(3.0_ark)*S5+sqrt(6.0_ark)*S6-3.0_ark*S4)
!theta45 = sqrt(6.0_ark)/18.0_ark*(-3.0_ark*sqrt(3.0_ark)*S5+sqrt(6.0_ark)*S6-3.0_ark*S4)
!tau36 = 1.0_ark/3.0_ark*(-2.0_ark*theta23+Tau+2.0_ark*theta56+ theta45- theta12)
!tau35 = 1.0_ark/3.0_ark*(-2.0_ark*theta23+Tau- theta56+ theta45- theta12)
!tau14 = 1.0_ark/3.0_ark*( theta23+Tau- theta56-2.0_ark*theta45+2.0_ark*theta12)
!tau24 = 1.0_ark/3.0_ark*( theta23+Tau- theta56-2.0_ark*theta45- theta12)
!tau25 = 1.0_ark/3.0_ark*( theta23+Tau- theta56+ theta45- theta12)
!
dst(14) = tau14
dst(15) = tau24
dst(16) = tau25
dst(17) = tau35
dst(18) = tau36
!
endif
!
case('R-R16-BETA16-THETA-TAU-2')
! ORDER CHANGED HERE AS WANT TBAR TO BE 18TH COORDINATE BUT NEEDS
! TO BE 16TH COORDINATE IN Z-MAT
!
if (direct) then ! transform from Z-matrix coords to TROVE coords
dst(1) = src(1)-molec%local_eq(1)
!
dst(2) = src(2)-molec%local_eq(2)
dst(3) = src(4)-molec%local_eq(4)
dst(4) = src(6)-molec%local_eq(6)
dst(5) = src(3)-molec%local_eq(3)
dst(6) = src(7)-molec%local_eq(7)
dst(7) = src(5)-molec%local_eq(5)
!
dst( 8) = src( 8)-molec%local_eq(8)
dst( 9) = src(10)-molec%local_eq(10)
dst(10) = src(12)-molec%local_eq(12)
dst(11) = src( 9)-molec%local_eq(9)
dst(12) = src(13)-molec%local_eq(13)
dst(13) = src(11)- molec%local_eq(11)
!
tau16 = mod(src(14)+2.0_ark*pi,2.0_ark*pi)
tau36 = mod(src(15)+2.0_ark*pi,2.0_ark*pi)
tau34 = mod(src(16)+2.0_ark*pi,2.0_ark*pi)
tau24 = mod(src(17)+2.0_ark*pi,2.0_ark*pi)
tau25 = mod(src(18)+2.0_ark*pi,2.0_ark*pi)
!
theta31 = mod(tau16-tau36+2.0_ark*pi,2.0_ark*pi)
theta23 = mod(tau34-tau24+2.0_ark*pi,2.0_ark*pi)
theta12 = mod(2.0_ark*pi-theta31-theta23+2.0_ark*pi,2.0_ark*pi)
!
theta45 = mod(tau25-tau24+2.0_ark*pi,2.0_ark*pi)
theta64 = mod(tau34-tau36+2.0_ark*pi,2.0_ark*pi)
theta56 = mod(2.0_ark*pi-theta64-theta45+2.0_ark*pi,2.0_ark*pi)
!
dst(14) = ( 2.0_ark*theta31 - theta23 - theta12 )/sqrt(6.0_ark)
dst(15) = ( theta23 - theta12 )/sqrt(2.0_ark)
!
dst(16) = ( 2.0_ark*theta64 - theta56 - theta45 )/sqrt(6.0_ark)
dst(17) = ( theta56 - theta45 )/sqrt(2.0_ark)
!
dst(18) = ( tau16+tau25+tau34 )/(3.0_ark) -Pi
!
else ! transform from TROVE coords to Z-matrix coords
!
dst(1) = src(1)+molec%local_eq(1)
!
dst(2) = src(2)+molec%local_eq(2)
dst(4) = src(3)+molec%local_eq(4)
dst(6) = src(4)+molec%local_eq(6)
dst(3) = src(5)+molec%local_eq(3)
dst(7) = src(6)+molec%local_eq(7)
dst(5) = src(7)+molec%local_eq(5)
!
dst(8) = src( 8)+ molec%local_eq(8)
dst(10) = src( 9)+molec%local_eq(10)
dst(12) = src(10)+molec%local_eq(12)
dst( 9) = src(11)+molec%local_eq(9)
dst(13) = src(12)+molec%local_eq(13)
dst(11) = src(13)+ molec%local_eq(11)
!
S14 = src(14)
S15 = src(15)
S16 = src(16)
S17 = src(17)
S18 = src(18)
!
!tau16 = 1.0_ark/3.0_ark*sqrt(2.0_ark)*S17-1.0_ark/3.0_ark*sqrt(2.0_ark)*S15+S18+Pi
!tau24 = S18+1.0_ark/3.0_ark*Pi-1.0_ark/6.0_ark*sqrt(2.0_ark)*S17+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15-1.0_ark/6.0_ark*sqrt(6.0_ark)*S14-1.0_ark/6.0_ark*sqrt(6.0_ark)*S16
!tau25 = -1.0_ark/6.0_ark*sqrt(6.0_ark)*S14+1.0_ark/6.0_ark*sqrt(6.0_ark)*S16+S18+Pi-1.0_ark/6.0_ark*sqrt(2.0_ark)*S17+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15
!tau34 = -1.0_ark/6.0_ark*sqrt(2.0_ark)*S17+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15+S18+Pi+1.0_ark/6.0_ark*sqrt(6.0_ark)*S14-1.0_ark/6.0_ark*sqrt(6.0_ark)*S16
!tau36 = S18+1.0_ark/3.0_ark*Pi+1.0_ark/6.0_ark*sqrt(6.0_ark)*S14+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15+1.0_ark/3.0_ark*sqrt(2.0_ark)*S17
!tau14 = sqrt(2.0_ark)*S17/3.0_ark-sqrt(2.0_ark)*S15/3.0_ark+pi+S18
!tau35 = -sqrt(2.0_ark)*S17/6.0_ark+sqrt(2.0_ark)*S15/6.0_ark+pi/3.0_ark-sqrt(6.0_ark)*S16/6.0_ark-sqrt(6.0_ark)*S14/6.0_ark+S18
!tau36 = -sqrt(2.0_ark)*S17/6.0_ark+sqrt(2.0_ark)*S15/6.0_ark+pi+sqrt(6.0_ark)*S16/6.0_ark-sqrt(6.0_ark)*S14/6.0_ark+S18
!tau25 = -sqrt(2.0_ark)*S17/6.0_ark+sqrt(2.0_ark)*S15/6.0_ark+pi-sqrt(6.0_ark)*S16/6.0_ark+sqrt(6.0_ark)*S14/6.0_ark+S18
!tau24 = sqrt(2.0_ark)*S17/3.0_ark+sqrt(2.0_ark)*S15/6.0_ark+pi/3.0_ark+sqrt(6.0_ark)*S14/6.0_ark+S18
tau16 = Pi + S14/sqrt(6.0_ark) +S15/(3.0_ark*Sqrt(2.0_ark)) - S16/sqrt(6.0_ark) +S17/(3.0_ark*sqrt(2.0_ark)) +s18
!
tau36 = 1.0_ark/6.0_ark*(2.0_ark*Pi-sqrt(6.0_ark)*S14+sqrt(2.0_ark)*S15-sqrt(6.0_ark)*S16+sqrt(2.0_ark)*S17+6.0_ark*S18)
!
tau34 = Pi -S14/sqrt(6.0_ark) +S15/(3.0_ark*sqrt(2.0_ark)) + S16/sqrt(6.0_ark) +S17/(3.0_ark*sqrt(2.0_ark)) +S18
!
tau24 = Pi/3.0_ark - sqrt(2.0_ark)/3.0_ark*S15 +S16/sqrt(6.0_ark) + S17/(sqrt(2.0_ark)*3.0_ark) + S18
!
tau25 = Pi -sqrt(2.0_ark)/3.0_ark*S15 -sqrt(2.0_ark)/3.0_ark*S17 + S18
!
!S1 = src(14)
!S2 = src(15)
!S3 = 2.0_ark*pi
!S4 = src(16)
!S5 = src(17)
!S6 = 2.0_ark*pi
!taubar = src(18)+3.0_ark*pi/sqrt(3.0_ark)
!Tau = taubar*sqrt(3.0_ark)
!
!theta23 = 1.0_ark/3.0_ark*(sqrt(6.0_ark)*S1+S3)
!theta13 = sqrt(6.0_ark)/18.0_ark*( 3.0_ark*sqrt(3.0_ark)*S2+sqrt(6.0_ark)*S3-3.0_ark*S1)
!theta12 = sqrt(6.0_ark)/18.0_ark*(-3.0_ark*sqrt(3.0_ark)*S2+sqrt(6.0_ark)*S3-3.0_ark*S1)
!
!theta56 = 1.0_ark/3.0_ark*(sqrt(6.0_ark)*S4+S6)
!theta46 = sqrt(6.0_ark)/18.0_ark*( 3.0_ark*sqrt(3.0_ark)*S5+sqrt(6.0_ark)*S6-3.0_ark*S4)
dst(14) = mod(tau16+2.0_ark, 2.0_ark)
dst(15) = mod(tau36+2.0_ark, 2.0_ark)
dst(16) = mod(tau34+2.0_ark, 2.0_ark)
dst(17) = mod(tau24+2.0_ark, 2.0_ark)
dst(18) = mod(tau25+2.0_ark, 2.0_ark)
endif
!
case('R-R16-BETA16-THETA-TAU')
!
if (direct) then ! transform from Z-matrix coords to TROVE coords
!
dst(1) = src(1)-molec%local_eq(1)
!
dst(2) = src(2)-molec%local_eq(2)
dst(3) = src(4)-molec%local_eq(4)
dst(4) = src(6)-molec%local_eq(6)
dst(5) = src(3)-molec%local_eq(3)
dst(6) = src(5)-molec%local_eq(5)
dst(7) = src(7)-molec%local_eq(7)
!
dst( 8) = src( 8)-molec%local_eq( 8)
dst( 9) = src(10)-molec%local_eq(10)
dst(10) = src(12)-molec%local_eq(12)
dst(11) = src( 9)-molec%local_eq( 9)
dst(12) = src(11)-molec%local_eq(11)
dst(13) = src(13)-molec%local_eq(13)
!
tau14 = mod(src(14)+4.0_ark*pi,4.0_ark*pi)
tau24 = mod(src(15)+4.0_ark*pi,4.0_ark*pi)
tau25 = mod(src(16)+4.0_ark*pi,4.0_ark*pi)
tau35 = mod(src(17)+4.0_ark*pi,4.0_ark*pi)
tau36 = mod(src(18)+4.0_ark*pi,4.0_ark*pi)
!
taubar = ( tau14+tau25+tau36 )/(3.0_ark)-pi
!
!if (abs(taubar)<10.0_ark*small_) taubar = 0.0_ark
!if (abs(4.0_ark*pi-taubar)<10.0_ark*small_) taubar = 4.0_ark*pi
!
!dst(18) = mod(taubar+4.0_ark*pi,4.0_ark*pi)
!
dst(18) = taubar
!
tau14 = mod(tau14+2.0_ark*pi,2.0_ark*pi)
tau24 = mod(tau24+2.0_ark*pi,2.0_ark*pi)
tau25 = mod(tau25+2.0_ark*pi,2.0_ark*pi)
tau35 = mod(tau35+2.0_ark*pi,2.0_ark*pi)
tau36 = mod(tau36+2.0_ark*pi,2.0_ark*pi)
!
theta12 = mod(tau14-tau24+2.0_ark*pi,2.0_ark*pi)
theta23 = mod(tau25-tau35+2.0_ark*pi,2.0_ark*pi)
theta13 = mod(2.0_ark*pi-theta12-theta23+2.0_ark*pi,2.0_ark*pi)
!
theta56 = mod(tau36-tau35+2.0_ark*pi,2.0_ark*pi)
theta45 = mod(tau25-tau24+2.0_ark*pi,2.0_ark*pi)
theta46 = mod(2.0_ark*pi-theta56-theta45+2.0_ark*pi,2.0_ark*pi)
!
dst(14) = ( 2.0_ark*theta23 - theta13 - theta12 )/sqrt(6.0_ark)
dst(15) = ( theta13 - theta12 )/sqrt(2.0_ark)
!
dst(16) = ( 2.0_ark*theta56 - theta46 - theta45 )/sqrt(6.0_ark)
dst(17) = ( theta46 - theta45 )/sqrt(2.0_ark)
!
else ! transform from TROVE coords to Z-matrix coords
!
dst(1) = src(1)+molec%local_eq(1)
!
dst(2) = src(2)+molec%local_eq(2)
dst(4) = src(3)+molec%local_eq(3)
dst(6) = src(4)+molec%local_eq(4)
dst(3) = src(5)+molec%local_eq(5)
dst(5) = src(6)+molec%local_eq(6)
dst(7) = src(7)+molec%local_eq(7)
!
dst( 8) = src( 8)+molec%local_eq( 8)
dst(10) = src( 9)+molec%local_eq( 9)
dst(12) = src(10)+molec%local_eq(10)
dst( 9) = src(11)+molec%local_eq(11)
dst(11) = src(12)+molec%local_eq(12)
dst(13) = src(13)+molec%local_eq(13)
!
S14 = src(14)
S15 = src(15)
S16 = src(16)
S17 = src(17)
S18 = src(18)
!
!tau14 = 1.0_ark/3.0_ark*sqrt(2.0_ark)*S17-1.0_ark/3.0_ark*sqrt(2.0_ark)*S15+S18+Pi
!tau35 = S18+1.0_ark/3.0_ark*Pi-1.0_ark/6.0_ark*sqrt(2.0_ark)*S17+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15-1.0_ark/6.0_ark*sqrt(6.0_ark)*S14-1.0_ark/6.0_ark*sqrt(6.0_ark)*S16
!tau36 = -1.0_ark/6.0_ark*sqrt(6.0_ark)*S14+1.0_ark/6.0_ark*sqrt(6.0_ark)*S16+S18+Pi-1.0_ark/6.0_ark*sqrt(2.0_ark)*S17+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15
!tau25 = -1.0_ark/6.0_ark*sqrt(2.0_ark)*S17+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15+S18+Pi+1.0_ark/6.0_ark*sqrt(6.0_ark)*S14-1.0_ark/6.0_ark*sqrt(6.0_ark)*S16
!tau24 = S18+1.0_ark/3.0_ark*Pi+1.0_ark/6.0_ark*sqrt(6.0_ark)*S14+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15+1.0_ark/3.0_ark*sqrt(2.0_ark)*S17
tau14 = sqrt(2.0_ark)*S17/3.0_ark-sqrt(2.0_ark)*S15/3.0_ark+pi+S18
tau35 = -sqrt(2.0_ark)*S17/6.0_ark+sqrt(2.0_ark)*S15/6.0_ark+pi/3.0_ark-sqrt(6.0_ark)*S16/6.0_ark-&
sqrt(6.0_ark)*S14/6.0_ark+S18
tau36 = -sqrt(2.0_ark)*S17/6.0_ark+sqrt(2.0_ark)*S15/6.0_ark+pi+sqrt(6.0_ark)*S16/6.0_ark-sqrt(6.0_ark)*S14/6.0_ark+S18
tau25 = -sqrt(2.0_ark)*S17/6.0_ark+sqrt(2.0_ark)*S15/6.0_ark+pi-sqrt(6.0_ark)*S16/6.0_ark+sqrt(6.0_ark)*S14/6.0_ark+S18
tau24 = sqrt(2.0_ark)*S17/3.0_ark+sqrt(2.0_ark)*S15/6.0_ark+pi/3.0_ark+sqrt(6.0_ark)*S14/6.0_ark+S18
!
!S1 = src(14)
!S2 = src(15)
!S3 = 2.0_ark*pi
!S4 = src(16)
!S5 = src(17)
!S6 = 2.0_ark*pi
!taubar = src(18)+3.0_ark*pi/sqrt(3.0_ark)
!Tau = taubar*sqrt(3.0_ark)
!
!theta23 = 1.0_ark/3.0_ark*(sqrt(6.0_ark)*S1+S3)
!theta13 = sqrt(6.0_ark)/18.0_ark*( 3.0_ark*sqrt(3.0_ark)*S2+sqrt(6.0_ark)*S3-3.0_ark*S1)
!theta12 = sqrt(6.0_ark)/18.0_ark*(-3.0_ark*sqrt(3.0_ark)*S2+sqrt(6.0_ark)*S3-3.0_ark*S1)
!
!theta56 = 1.0_ark/3.0_ark*(sqrt(6.0_ark)*S4+S6)
!theta46 = sqrt(6.0_ark)/18.0_ark*( 3.0_ark*sqrt(3.0_ark)*S5+sqrt(6.0_ark)*S6-3.0_ark*S4)
!theta45 = sqrt(6.0_ark)/18.0_ark*(-3.0_ark*sqrt(3.0_ark)*S5+sqrt(6.0_ark)*S6-3.0_ark*S4)
!tau36 = 1.0_ark/3.0_ark*(-2.0_ark*theta23+Tau+2.0_ark*theta56+ theta45- theta12)
!tau35 = 1.0_ark/3.0_ark*(-2.0_ark*theta23+Tau- theta56+ theta45- theta12)
!tau14 = 1.0_ark/3.0_ark*( theta23+Tau- theta56-2.0_ark*theta45+2.0_ark*theta12)
!tau24 = 1.0_ark/3.0_ark*( theta23+Tau- theta56-2.0_ark*theta45- theta12)
!tau25 = 1.0_ark/3.0_ark*( theta23+Tau- theta56+ theta45- theta12)
!
dst(14) = mod(tau14+4.0_ark*pi,4.0_ark*pi)
dst(15) = mod(tau24+4.0_ark*pi,4.0_ark*pi)
dst(16) = mod(tau25+4.0_ark*pi,4.0_ark*pi)
dst(17) = mod(tau35+4.0_ark*pi,4.0_ark*pi)
dst(18) = mod(tau36+4.0_ark*pi,4.0_ark*pi)
!
endif
!
case('R-R16-BETA16-THETA-TAU-4')
!
! ORDER CHANGED HERE AS WANT TBAR TO BE 18TH COORDINATE BUT NEEDS
! TO BE 16TH COORDINATE IN Z-MAT
!
if (direct) then ! transform from Z-matrix coords to TROVE coords
dst(1) = src(1)-molec%local_eq(1)
!
dst(2) = src(2)-molec%local_eq(2)
dst(3) = src(4)-molec%local_eq(4)
dst(4) = src(6)-molec%local_eq(6)
dst(5) = src(3)-molec%local_eq(3)
dst(6) = src(7)-molec%local_eq(7)
dst(7) = src(5)-molec%local_eq(5)
!
dst( 8) = src( 8)-molec%local_eq( 8)
dst( 9) = src(12)-molec%local_eq(12)
dst(10) = src(10)-molec%local_eq(10)
dst(11) = src( 9)-molec%local_eq( 9)
dst(12) = src(13)-molec%local_eq(13)
dst(13) = src(11)-molec%local_eq(11)
!
tau14 = mod(src(14)+2.0_ark*pi,2.0_ark*pi)
tau24 = mod(src(15)+2.0_ark*pi,2.0_ark*pi)
tau25 = mod(src(16)+2.0_ark*pi,2.0_ark*pi)
tau35 = mod(src(17)+2.0_ark*pi,2.0_ark*pi)
tau36 = mod(src(18)+2.0_ark*pi,2.0_ark*pi)
!
theta12 = mod(tau14-tau24+2.0_ark*pi,2.0_ark*pi)
theta23 = mod(tau25-tau35+2.0_ark*pi,2.0_ark*pi)
theta13 = mod(2.0_ark*pi-theta12-theta23+2.0_ark*pi,2.0_ark*pi)
!
theta56 = mod(tau36-tau35+2.0_ark*pi,2.0_ark*pi)
theta45 = mod(tau25-tau24+2.0_ark*pi,2.0_ark*pi)
theta46 = mod(2.0_ark*pi-theta56-theta45+2.0_ark*pi,2.0_ark*pi)
!
dst(14) = ( 2.0_ark*theta23 - theta13 - theta12 )/sqrt(6.0_ark)
dst(15) = ( theta13 - theta12 )/sqrt(2.0_ark)
!
dst(16) = ( 2.0_ark*theta56 - theta46 - theta45 )/sqrt(6.0_ark)
dst(17) = ( theta46 - theta45 )/sqrt(2.0_ark)
!
dst(18) = ( tau14+tau25+tau36 )/(3.0_ark)-pi
!
else ! transform from TROVE coords to Z-matrix coords
!
dst(1) = src(1)+molec%local_eq(1)
!
dst(2) = src(2)+molec%local_eq(2)
dst(4) = src(3)+molec%local_eq(3)
dst(6) = src(4)+molec%local_eq(4)
dst(3) = src(5)+molec%local_eq(5)
dst(7) = src(6)+molec%local_eq(6)
dst(5) = src(7)+molec%local_eq(7)
!
dst( 8) = src( 8)+molec%local_eq( 8)
dst(10) = src( 9)+molec%local_eq( 9)
dst(12) = src(10)+molec%local_eq(10)
dst( 9) = src(11)+molec%local_eq(11)
dst(13) = src(12)+molec%local_eq(12)
dst(11) = src(13)+molec%local_eq(13)
!
S14 = src(14)
S15 = src(15)
S16 = src(16)
S17 = src(17)
S18 = src(18)
!
!tau14 = 1.0_ark/3.0_ark*sqrt(2.0_ark)*S17-1.0_ark/3.0_ark*sqrt(2.0_ark)*S15+S18+Pi
!tau35 = S18+1.0_ark/3.0_ark*Pi-1.0_ark/6.0_ark*sqrt(2.0_ark)*S17+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15-1.0_ark/6.0_ark*sqrt(6.0_ark)*S14-1.0_ark/6.0_ark*sqrt(6.0_ark)*S16
!tau36 = -1.0_ark/6.0_ark*sqrt(6.0_ark)*S14+1.0_ark/6.0_ark*sqrt(6.0_ark)*S16+S18+Pi-1.0_ark/6.0_ark*sqrt(2.0_ark)*S17+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15
!tau25 = -1.0_ark/6.0_ark*sqrt(2.0_ark)*S17+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15+S18+Pi+1.0_ark/6.0_ark*sqrt(6.0_ark)*S14-1.0_ark/6.0_ark*sqrt(6.0_ark)*S16
!tau24 = S18+1.0_ark/3.0_ark*Pi+1.0_ark/6.0_ark*sqrt(6.0_ark)*S14+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15+1.0_ark/3.0_ark*sqrt(2.0_ark)*S17
tau14 = sqrt(2.0_ark)*S17/3.0_ark-sqrt(2.0_ark)*S15/3.0_ark+pi+S18
tau35 = -sqrt(2.0_ark)*S17/6.0_ark+sqrt(2.0_ark)*S15/6.0_ark+pi/3.0_ark-sqrt(6.0_ark)*S16/6.0_ark-&
sqrt(6.0_ark)*S14/6.0_ark+S18
tau36 = -sqrt(2.0_ark)*S17/6.0_ark+sqrt(2.0_ark)*S15/6.0_ark+pi+sqrt(6.0_ark)*S16/6.0_ark-sqrt(6.0_ark)*S14/6.0_ark+S18
tau25 = -sqrt(2.0_ark)*S17/6.0_ark+sqrt(2.0_ark)*S15/6.0_ark+pi-sqrt(6.0_ark)*S16/6.0_ark+sqrt(6.0_ark)*S14/6.0_ark+S18
tau24 = sqrt(2.0_ark)*S17/3.0_ark+sqrt(2.0_ark)*S15/6.0_ark+pi/3.0_ark+sqrt(6.0_ark)*S14/6.0_ark+S18
!
!S1 = src(14)
!S2 = src(15)
!S3 = 2.0_ark*pi
!S4 = src(16)
!S5 = src(17)
!S6 = 2.0_ark*pi
!taubar = src(18)+3.0_ark*pi/sqrt(3.0_ark)
!Tau = taubar*sqrt(3.0_ark)
!
!theta23 = 1.0_ark/3.0_ark*(sqrt(6.0_ark)*S1+S3)
!theta13 = sqrt(6.0_ark)/18.0_ark*( 3.0_ark*sqrt(3.0_ark)*S2+sqrt(6.0_ark)*S3-3.0_ark*S1)
!theta12 = sqrt(6.0_ark)/18.0_ark*(-3.0_ark*sqrt(3.0_ark)*S2+sqrt(6.0_ark)*S3-3.0_ark*S1)
!
!theta56 = 1.0_ark/3.0_ark*(sqrt(6.0_ark)*S4+S6)
!theta46 = sqrt(6.0_ark)/18.0_ark*( 3.0_ark*sqrt(3.0_ark)*S5+sqrt(6.0_ark)*S6-3.0_ark*S4)
!theta45 = sqrt(6.0_ark)/18.0_ark*(-3.0_ark*sqrt(3.0_ark)*S5+sqrt(6.0_ark)*S6-3.0_ark*S4)
!tau36 = 1.0_ark/3.0_ark*(-2.0_ark*theta23+Tau+2.0_ark*theta56+ theta45- theta12)
!tau35 = 1.0_ark/3.0_ark*(-2.0_ark*theta23+Tau- theta56+ theta45- theta12)
!tau14 = 1.0_ark/3.0_ark*( theta23+Tau- theta56-2.0_ark*theta45+2.0_ark*theta12)
!tau24 = 1.0_ark/3.0_ark*( theta23+Tau- theta56-2.0_ark*theta45- theta12)
!tau25 = 1.0_ark/3.0_ark*( theta23+Tau- theta56+ theta45- theta12)
!
dst(14) = mod(tau14+2.0_ark*pi,2.0_ark*pi)
dst(15) = mod(tau24+2.0_ark*pi,2.0_ark*pi)
dst(16) = mod(tau25+2.0_ark*pi,2.0_ark*pi)
dst(17) = mod(tau35+2.0_ark*pi,2.0_ark*pi)
dst(18) = mod(tau36+2.0_ark*pi,2.0_ark*pi)
!
endif
!
case('R-R16-BETA16-THETA-TAU-3')
!
! ORDER CHANGED HERE AS WANT TBAR TO BE 18TH COORDINATE BUT NEEDS
! TO BE 16TH COORDINATE IN Z-MAT
!
if (direct) then ! transform from Z-matrix coords to TROVE coords
dst(1) = src(1)-molec%local_eq(1)
!
dst(2) = src(2)-molec%local_eq(2)
dst(3) = src(4)-molec%local_eq(4)
dst(4) = src(6)-molec%local_eq(6)
dst(5) = src(3)-molec%local_eq(3)
dst(6) = src(5)-molec%local_eq(5)
dst(7) = src(7)-molec%local_eq(7)
!
dst( 8) = src( 8)-molec%local_eq( 8)
dst( 9) = src(10)-molec%local_eq(10)
dst(10) = src(12)-molec%local_eq(12)
dst(11) = src( 9)-molec%local_eq( 9)
dst(12) = src(11)-molec%local_eq(11)
dst(13) = src(13)-molec%local_eq(13)
!
tau14 = mod(src(14)+4.0_ark*pi,4.0_ark*pi)
tau24 = mod(src(15)+4.0_ark*pi,4.0_ark*pi)
tau25 = mod(src(16)+4.0_ark*pi,4.0_ark*pi)
tau35 = mod(src(17)+4.0_ark*pi,4.0_ark*pi)
tau36 = mod(src(18)+4.0_ark*pi,4.0_ark*pi)
!
taubar = ( tau14+tau25+tau36 )/(3.0_ark)
!
!if (abs(taubar)<10.0_ark*small_) taubar = 0.0_ark
!if (abs(4.0_ark*pi-taubar)<10.0_ark*small_) taubar = 4.0_ark*pi
!
!dst(18) = mod(taubar+4.0_ark*pi,4.0_ark*pi)
!
dst(18) = taubar
!
tau14 = mod(tau14+2.0_ark*pi,2.0_ark*pi)
tau24 = mod(tau24+2.0_ark*pi,2.0_ark*pi)
tau25 = mod(tau25+2.0_ark*pi,2.0_ark*pi)
tau35 = mod(tau35+2.0_ark*pi,2.0_ark*pi)
tau36 = mod(tau36+2.0_ark*pi,2.0_ark*pi)
!
theta12 = mod(tau14-tau24+2.0_ark*pi,2.0_ark*pi)
theta23 = mod(tau25-tau35+2.0_ark*pi,2.0_ark*pi)
theta13 = mod(2.0_ark*pi-theta12-theta23+2.0_ark*pi,2.0_ark*pi)
!
theta56 = mod(tau36-tau35+2.0_ark*pi,2.0_ark*pi)
theta45 = mod(tau25-tau24+2.0_ark*pi,2.0_ark*pi)
theta46 = mod(2.0_ark*pi-theta56-theta45+2.0_ark*pi,2.0_ark*pi)
!
dst(14) = ( 2.0_ark*theta23 - theta13 - theta12 )/sqrt(6.0_ark)
dst(15) = ( theta13 - theta12 )/sqrt(2.0_ark)
!
dst(16) = ( 2.0_ark*theta56 - theta46 - theta45 )/sqrt(6.0_ark)
dst(17) = ( - theta46 + theta45 )/sqrt(2.0_ark)
!
else ! transform from TROVE coords to Z-matrix coords
!
dst(1) = src(1)+molec%local_eq(1)
!
dst(2) = src(2)+molec%local_eq(2)
dst(4) = src(3)+molec%local_eq(3)
dst(6) = src(4)+molec%local_eq(4)
dst(3) = src(5)+molec%local_eq(5)
dst(5) = src(6)+molec%local_eq(6)
dst(7) = src(7)+molec%local_eq(7)
!
dst( 8) = src( 8)+molec%local_eq( 8)
dst(10) = src( 9)+molec%local_eq( 9)
dst(12) = src(10)+molec%local_eq(10)
dst( 9) = src(11)+molec%local_eq(11)
dst(11) = src(12)+molec%local_eq(12)
dst(13) = src(13)+molec%local_eq(13)
!
S14 = src(14)
S15 = src(15)
S16 = src(16)
S17 = src(17)
S18 = src(18)
!
!tau14 = 1.0_ark/3.0_ark*sqrt(2.0_ark)*S17-1.0_ark/3.0_ark*sqrt(2.0_ark)*S15+S18+Pi
!tau35 = S18+1.0_ark/3.0_ark*Pi-1.0_ark/6.0_ark*sqrt(2.0_ark)*S17+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15-1.0_ark/6.0_ark*sqrt(6.0_ark)*S14-1.0_ark/6.0_ark*sqrt(6.0_ark)*S16
!tau36 = -1.0_ark/6.0_ark*sqrt(6.0_ark)*S14+1.0_ark/6.0_ark*sqrt(6.0_ark)*S16+S18+Pi-1.0_ark/6.0_ark*sqrt(2.0_ark)*S17+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15
!tau25 = -1.0_ark/6.0_ark*sqrt(2.0_ark)*S17+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15+S18+Pi+1.0_ark/6.0_ark*sqrt(6.0_ark)*S14-1.0_ark/6.0_ark*sqrt(6.0_ark)*S16
!tau24 = S18+1.0_ark/3.0_ark*Pi+1.0_ark/6.0_ark*sqrt(6.0_ark)*S14+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15+1.0_ark/3.0_ark*sqrt(2.0_ark)*S17
!tau14 = sqrt(2.0_ark)*S17/3.0_ark-sqrt(2.0_ark)*S15/3.0_ark+S18
!tau35 = S18*sqrt(3.0_ark)/3.0_ark+sqrt(2.0_ark)*S17/6.0_ark+sqrt(2.0_ark)*S15/6.0_ark+pi/3.0_ark-sqrt(6.0_ark)*S16/6.0_ark-sqrt(6.0_ark)*S14/6.0_ark
!tau36 = -sqrt(2.0_ark)*S17/6.0_ark+sqrt(2.0_ark)*S15/6.0_ark+pi+sqrt(6.0_ark)*S16/6.0_ark-sqrt(6.0_ark)*S14/6.0_ark+S18
!tau25 = -sqrt(2.0_ark)*S17/6.0_ark+sqrt(2.0_ark)*S15/6.0_ark+pi-sqrt(6.0_ark)*S16/6.0_ark+sqrt(6.0_ark)*S14/6.0_ark+S18
!tau24 = sqrt(2.0_ark)*S17/3.0_ark+sqrt(2.0_ark)*S15/6.0_ark+pi/3.0_ark+sqrt(6.0_ark)*S14/6.0_ark+S18
!
tau36 = 1.0_ark/6.0_ark*sqrt(2.0_ark)*S17+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15+1.0_ark/6.0_ark*sqrt(6.0_ark)*S16-&
1.0_ark/6.0_ark*sqrt(6.0_ark)*S14+S18
tau24 = -1.0_ark/3.0_ark*sqrt(2.0_ark)*S17+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15+1.0_ark/6.0_ark*sqrt(6.0_ark)*S14+S18-&
2.0_ark/3.0_ark*pi
tau35 = 1.0_ark/6.0_ark*sqrt(2.0_ark)*S17+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15-1.0_ark/6.0_ark*sqrt(6.0_ark)*S16-&
1.0_ark/6.0_ark*sqrt(6.0_ark)*S14+S18-2.0_ark/3.0_ark*pi
tau25 = 1.0_ark/6.0_ark*sqrt(2.0_ark)*S17+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15-1.0_ark/6.0_ark*sqrt(6.0_ark)*S16+&
1.0_ark/6.0_ark*sqrt(6.0_ark)*S14+S18
tau14 = -1.0_ark/3.0_ark*sqrt(2.0_ark)*S17-1.0_ark/3.0_ark*sqrt(2.0_ark)*S15+S18
!
!S1 = src(14)
!S2 = src(15)
!S3 = 2.0_ark*pi
!S4 = src(16)
!S5 = src(17)
!S6 = 2.0_ark*pi
!taubar = src(18)+3.0_ark*pi/sqrt(3.0_ark)
!Tau = taubar*sqrt(3.0_ark)
!
!theta23 = 1.0_ark/3.0_ark*(sqrt(6.0_ark)*S1+S3)
!theta13 = sqrt(6.0_ark)/18.0_ark*( 3.0_ark*sqrt(3.0_ark)*S2+sqrt(6.0_ark)*S3-3.0_ark*S1)
!theta12 = sqrt(6.0_ark)/18.0_ark*(-3.0_ark*sqrt(3.0_ark)*S2+sqrt(6.0_ark)*S3-3.0_ark*S1)
!
!theta56 = 1.0_ark/3.0_ark*(sqrt(6.0_ark)*S4+S6)
!theta46 = sqrt(6.0_ark)/18.0_ark*( 3.0_ark*sqrt(3.0_ark)*S5+sqrt(6.0_ark)*S6-3.0_ark*S4)
!theta45 = sqrt(6.0_ark)/18.0_ark*(-3.0_ark*sqrt(3.0_ark)*S5+sqrt(6.0_ark)*S6-3.0_ark*S4)
!tau36 = 1.0_ark/3.0_ark*(-2.0_ark*theta23+Tau+2.0_ark*theta56+ theta45- theta12)
!tau35 = 1.0_ark/3.0_ark*(-2.0_ark*theta23+Tau- theta56+ theta45- theta12)
!tau14 = 1.0_ark/3.0_ark*( theta23+Tau- theta56-2.0_ark*theta45+2.0_ark*theta12)
!tau24 = 1.0_ark/3.0_ark*( theta23+Tau- theta56-2.0_ark*theta45- theta12)
!tau25 = 1.0_ark/3.0_ark*( theta23+Tau- theta56+ theta45- theta12)
!
dst(14) = mod(tau14+4.0_ark*pi,4.0_ark*pi)
dst(15) = mod(tau24+4.0_ark*pi,4.0_ark*pi)
dst(16) = mod(tau25+4.0_ark*pi,4.0_ark*pi)
dst(17) = mod(tau35+4.0_ark*pi,4.0_ark*pi)
dst(18) = mod(tau36+4.0_ark*pi,4.0_ark*pi)
!
endif
!
case('R-R16-BETA16-THETA-TAU-5')
!
! ORDER CHANGED HERE AS WANT TBAR TO BE 18TH COORDINATE BUT NEEDS
! TO BE 16TH COORDINATE IN Z-MAT
!
if (direct) then ! transform from Z-matrix coords to TROVE coords
dst(1) = src(1)-molec%local_eq(1)
!
dst(2) = src(2)-molec%local_eq(2)
dst(3) = src(4)-molec%local_eq(4)
dst(4) = src(6)-molec%local_eq(6)
dst(5) = src(3)-molec%local_eq(3)
dst(6) = src(7)-molec%local_eq(7)
dst(7) = src(5)-molec%local_eq(5)
!
dst( 8) = src( 8)-molec%local_eq( 8)
dst( 9) = src(10)-molec%local_eq(10)
dst(10) = src(12)-molec%local_eq(12)
dst(11) = src( 9)-molec%local_eq( 9)
dst(12) = src(13)-molec%local_eq(13)
dst(13) = src(11)-molec%local_eq(11)
!
tau14 = mod(src(14)+4.0_ark*pi,4.0_ark*pi)
tau24 = mod(src(15)+4.0_ark*pi,4.0_ark*pi)
tau25 = mod(src(16)+4.0_ark*pi,4.0_ark*pi)
tau35 = mod(src(17)+4.0_ark*pi,4.0_ark*pi)
tau36 = mod(src(18)+4.0_ark*pi,4.0_ark*pi)
!
taubar = ( tau14+tau25+tau36 )/(3.0_ark)-pi
!
!if (abs(taubar)<10.0_ark*small_) taubar = 0.0_ark
!if (abs(4.0_ark*pi-taubar)<10.0_ark*small_) taubar = 4.0_ark*pi
!
!dst(18) = mod(taubar+4.0_ark*pi,4.0_ark*pi)
!
dst(18) = taubar
!
tau14 = mod(tau14+2.0_ark*pi,2.0_ark*pi)
tau24 = mod(tau24+2.0_ark*pi,2.0_ark*pi)
tau25 = mod(tau25+2.0_ark*pi,2.0_ark*pi)
tau35 = mod(tau35+2.0_ark*pi,2.0_ark*pi)
tau36 = mod(tau36+2.0_ark*pi,2.0_ark*pi)
!
theta12 = mod(tau14-tau24+2.0_ark*pi,2.0_ark*pi)
theta23 = mod(tau25-tau35+2.0_ark*pi,2.0_ark*pi)
theta13 = mod(2.0_ark*pi-theta12-theta23+2.0_ark*pi,2.0_ark*pi)
!
theta56 = mod(tau36-tau35+2.0_ark*pi,2.0_ark*pi)
theta45 = mod(tau25-tau24+2.0_ark*pi,2.0_ark*pi)
theta46 = mod(2.0_ark*pi-theta56-theta45+2.0_ark*pi,2.0_ark*pi)
!
dst(14) = ( 2.0_ark*theta23 - theta13 - theta12 )/sqrt(6.0_ark)
dst(15) = ( theta13 - theta12 )/sqrt(2.0_ark)
!
dst(16) = ( 2.0_ark*theta56 - theta45 - theta46 )/sqrt(6.0_ark)
dst(17) = ( theta45 - theta46 )/sqrt(2.0_ark)
!
else ! transform from TROVE coords to Z-matrix coords
!
dst(1) = src(1)+molec%local_eq(1)
!
dst(2) = src(2)+molec%local_eq(2)
dst(4) = src(3)+molec%local_eq(3)
dst(6) = src(4)+molec%local_eq(4)
dst(3) = src(5)+molec%local_eq(5)
dst(7) = src(6)+molec%local_eq(6)
dst(5) = src(7)+molec%local_eq(7)
!
dst( 8) = src( 8)+molec%local_eq( 8)
dst(10) = src( 9)+molec%local_eq( 9)
dst(12) = src(10)+molec%local_eq(10)
dst( 9) = src(11)+molec%local_eq(11)
dst(13) = src(12)+molec%local_eq(12)
dst(11) = src(13)+molec%local_eq(13)
!
S14 = src(14)
S15 = src(15)
S16 = src(16)
S17 = src(17)
S18 = src(18)
!
!tau14 = 1.0_ark/3.0_ark*sqrt(2.0_ark)*S17-1.0_ark/3.0_ark*sqrt(2.0_ark)*S15+S18+Pi
!tau35 = S18+1.0_ark/3.0_ark*Pi-1.0_ark/6.0_ark*sqrt(2.0_ark)*S17+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15-1.0_ark/6.0_ark*sqrt(6.0_ark)*S14-1.0_ark/6.0_ark*sqrt(6.0_ark)*S16
!tau36 = -1.0_ark/6.0_ark*sqrt(6.0_ark)*S14+1.0_ark/6.0_ark*sqrt(6.0_ark)*S16+S18+Pi-1.0_ark/6.0_ark*sqrt(2.0_ark)*S17+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15
!tau25 = -1.0_ark/6.0_ark*sqrt(2.0_ark)*S17+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15+S18+Pi+1.0_ark/6.0_ark*sqrt(6.0_ark)*S14-1.0_ark/6.0_ark*sqrt(6.0_ark)*S16
!tau24 = S18+1.0_ark/3.0_ark*Pi+1.0_ark/6.0_ark*sqrt(6.0_ark)*S14+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15+1.0_ark/3.0_ark*sqrt(2.0_ark)*S17
tau14 = -sqrt(2.0_ark)*S17/3.0_ark-sqrt(2.0_ark)*S15/3.0_ark+pi+S18
tau35 = sqrt(2.0_ark)*S17/6.0_ark+sqrt(2.0_ark)*S15/6.0_ark+pi/3.0_ark-sqrt(6.0_ark)*S16/6.0_ark-&
sqrt(6.0_ark)*S14/6.0_ark+S18
tau36 = sqrt(2.0_ark)*S17/6.0_ark+sqrt(2.0_ark)*S15/6.0_ark+pi+sqrt(6.0_ark)*S16/6.0_ark-&
sqrt(6.0_ark)*S14/6.0_ark+S18
tau25 = sqrt(2.0_ark)*S17/6.0_ark+sqrt(2.0_ark)*S15/6.0_ark+pi-sqrt(6.0_ark)*S16/6.0_ark+&
sqrt(6.0_ark)*S14/6.0_ark+S18
tau24 = -sqrt(2.0_ark)*S17/3.0_ark+sqrt(2.0_ark)*S15/6.0_ark+pi/3.0_ark+sqrt(6.0_ark)*S14/6.0_ark+S18
!tau14 = -1.0_ark/3.0_ark*sqrt(2.0_ark)*S17-1.0_ark/3.0_ark*sqrt(2.0_ark)*S15+pi+S18
!tau35 = 1.0_ark/6.0_ark*sqrt(2.0_ark)*S17+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15+1.0_ark/3.0_ark*pi-1.0_ark/6.0_ark*sqrt(6.0_ark)*S16-1.0_ark/6.0_ark*sqrt(6.0_ark)*S14+S18,
!tau36 = 1.0_ark/6.0_ark*sqrt(2.0_ark)*S17+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15+pi+1.0_ark/6.0_ark*sqrt(6.0_ark)*S16-1.0_ark/6.0_ark*sqrt(6.0_ark)*S14+S18,
!tau25 = 1.0_ark/6.0_ark*sqrt(2.0_ark)*S17+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15+pi-1.0_ark/6.0_ark*sqrt(6.0_ark)*S16+1.0_ark/6.0_ark*sqrt(6.0_ark)*S14+S18,
!tau24 = -1.0_ark/3.0_ark*sqrt(2.0_ark)*S17+1.0_ark/6.0_ark*sqrt(2.0_ark)*S15+1.0_ark/3.0_ark*pi+1.0_ark/6.0_ark*sqrt(6.0_ark)*S14+S18,
!
!S1 = src(14)
!S2 = src(15)
!S3 = 2.0_ark*pi
!S4 = src(16)
!S5 = src(17)
!S6 = 2.0_ark*pi
!taubar = src(18)+3.0_ark*pi/sqrt(3.0_ark)
!Tau = taubar*sqrt(3.0_ark)
!
!theta23 = 1.0_ark/3.0_ark*(sqrt(6.0_ark)*S1+S3)
!theta13 = sqrt(6.0_ark)/18.0_ark*( 3.0_ark*sqrt(3.0_ark)*S2+sqrt(6.0_ark)*S3-3.0_ark*S1)
!theta12 = sqrt(6.0_ark)/18.0_ark*(-3.0_ark*sqrt(3.0_ark)*S2+sqrt(6.0_ark)*S3-3.0_ark*S1)
!
!theta56 = 1.0_ark/3.0_ark*(sqrt(6.0_ark)*S4+S6)
!theta46 = sqrt(6.0_ark)/18.0_ark*( 3.0_ark*sqrt(3.0_ark)*S5+sqrt(6.0_ark)*S6-3.0_ark*S4)
!theta45 = sqrt(6.0_ark)/18.0_ark*(-3.0_ark*sqrt(3.0_ark)*S5+sqrt(6.0_ark)*S6-3.0_ark*S4)
!tau36 = 1.0_ark/3.0_ark*(-2.0_ark*theta23+Tau+2.0_ark*theta56+ theta45- theta12)
!tau35 = 1.0_ark/3.0_ark*(-2.0_ark*theta23+Tau- theta56+ theta45- theta12)
!tau14 = 1.0_ark/3.0_ark*( theta23+Tau- theta56-2.0_ark*theta45+2.0_ark*theta12)
!tau24 = 1.0_ark/3.0_ark*( theta23+Tau- theta56-2.0_ark*theta45- theta12)
!tau25 = 1.0_ark/3.0_ark*( theta23+Tau- theta56+ theta45- theta12)
!
dst(14) = mod(tau14+4.0_ark*pi,4.0_ark*pi)
dst(15) = mod(tau24+4.0_ark*pi,4.0_ark*pi)
dst(16) = mod(tau25+4.0_ark*pi,4.0_ark*pi)
dst(17) = mod(tau35+4.0_ark*pi,4.0_ark*pi)
dst(18) = mod(tau36+4.0_ark*pi,4.0_ark*pi)
!
endif
!
case('R-R16-BETA16-THETA-TAU-6')
!
if (direct) then ! transform from Z-matrix coords to TROVE coords
!
dst(1) = src(1)-molec%local_eq(1)
!
dst(2) = src(2)-molec%local_eq(2)
dst(3) = src(4)-molec%local_eq(4)
dst(4) = src(6)-molec%local_eq(6)
dst(5) = src(3)-molec%local_eq(3)
dst(6) = src(5)-molec%local_eq(5)
dst(7) = src(7)-molec%local_eq(7)
!
dst( 8) = src( 8)-molec%local_eq( 8)
dst( 9) = src(10)-molec%local_eq(10)
dst(10) = src(12)-molec%local_eq(12)
dst(11) = src( 9)-molec%local_eq( 9)
dst(12) = src(11)-molec%local_eq(11)
dst(13) = src(13)-molec%local_eq(13)
!
tau14 = mod(src(14)+4.0_ark*pi,4.0_ark*pi)
tau24 = mod(src(15)+2.0_ark*pi,2.0_ark*pi)
tau25 = mod(src(16)+2.0_ark*pi,2.0_ark*pi)
tau35 = mod(src(17)+2.0_ark*pi,2.0_ark*pi)
tau36 = mod(src(18)+2.0_ark*pi,2.0_ark*pi)
!
! assuming this is the 404-type (0..720) for tau14, tau25 and tau36 are extended to 0-720 as well
if (tau14>2.0_ark*pi) then
tau25 = tau25 + 2.0_ark*pi
tau36 = tau36 + 2.0_ark*pi
endif
!
taubar = ( tau14+tau25+tau36 )/(3.0_ark)
!
dst(18) = taubar
!
! for oher dihedral modes the extension is not needed and removed by mod(2 pi)
!
tau14 = mod(tau14+2.0_ark*pi,2.0_ark*pi)
tau24 = mod(tau24+2.0_ark*pi,2.0_ark*pi)
tau25 = mod(tau25+2.0_ark*pi,2.0_ark*pi)
tau35 = mod(tau35+2.0_ark*pi,2.0_ark*pi)
tau36 = mod(tau36+2.0_ark*pi,2.0_ark*pi)
!
theta12 = mod(tau14-tau24+2.0_ark*pi,2.0_ark*pi)
theta23 = mod(tau25-tau35+2.0_ark*pi,2.0_ark*pi)
theta13 = mod(2.0_ark*pi-theta12-theta23+2.0_ark*pi,2.0_ark*pi)
!
theta56 = mod(tau36-tau35+2.0_ark*pi,2.0_ark*pi)
theta45 = mod(tau25-tau24+2.0_ark*pi,2.0_ark*pi)
theta46 = mod(2.0_ark*pi-theta56-theta45+2.0_ark*pi,2.0_ark*pi)
!
dst(14) = ( 2.0_ark*theta23 - theta13 - theta12 )/sqrt(6.0_ark)
dst(15) = ( theta13 - theta12 )/sqrt(2.0_ark)
!
dst(16) = ( 2.0_ark*theta56 - theta46 - theta45 )/sqrt(6.0_ark)
dst(17) = ( theta46 - theta45 )/sqrt(2.0_ark)
!
else ! transform from TROVE coords to Z-matrix coords
!
dst(1) = src(1)+molec%local_eq(1)
!
dst(2) = src(2)+molec%local_eq(2)
dst(4) = src(3)+molec%local_eq(3)
dst(6) = src(4)+molec%local_eq(4)
dst(3) = src(5)+molec%local_eq(5)
dst(5) = src(6)+molec%local_eq(6)
dst(7) = src(7)+molec%local_eq(7)
!
dst( 8) = src( 8)+molec%local_eq( 8)
dst(10) = src( 9)+molec%local_eq( 9)
dst(12) = src(10)+molec%local_eq(10)
dst( 9) = src(11)+molec%local_eq(11)
dst(11) = src(12)+molec%local_eq(12)
dst(13) = src(13)+molec%local_eq(13)
!
S14 = src(14)
S15 = src(15)
S16 = src(16)
S17 = src(17)
S18 = src(18)
!
tau14 = sqrt(2.0_ark)*S17/3.0_ark-sqrt(2.0_ark)*S15/3.0_ark+S18
tau24 = sqrt(2.0_ark)*S17/3.0_ark+sqrt(2.0_ark)*S15/6.0_ark+sqrt(6.0_ark)*S14/6.0_ark+S18-2.0_ark/3.0_ark*pi
tau25 = -sqrt(2.0_ark)*S17/6.0_ark+sqrt(2.0_ark)*S15/6.0_ark-sqrt(6.0_ark)*S16/6.0_ark+sqrt(6.0_ark)*S14/6.0_ark+S18
tau35 = -sqrt(2.0_ark)*S17/6.0_ark+sqrt(2.0_ark)*S15/6.0_ark-sqrt(6.0_ark)*S16/6.0_ark-sqrt(6.0_ark)*S14/6.0_ark+S18&
-2.0_ark/3.0_ark*pi
tau36 = -sqrt(2.0_ark)*S17/6.0_ark+sqrt(2.0_ark)*S15/6.0_ark+sqrt(6.0_ark)*S16/6.0_ark-sqrt(6.0_ark)*S14/6.0_ark+S18
!
dst(14) = mod(tau14+4.0_ark*pi,2.0_ark*pi)
dst(15) = mod(tau24+2.0_ark*pi,2.0_ark*pi)
dst(16) = mod(tau25+4.0_ark*pi,4.0_ark*pi)
dst(17) = mod(tau35+2.0_ark*pi,2.0_ark*pi)
dst(18) = mod(tau36+4.0_ark*pi,4.0_ark*pi)
!
endif
!
case('R-R16-BETA16-THETA-TAU-7')
!
if (direct) then ! transform from Z-matrix coords to TROVE coords
!
dst(1) = src(1)-molec%local_eq(1)
!
dst(2) = src(2)-molec%local_eq(2)
dst(3) = src(4)-molec%local_eq(4)
dst(4) = src(6)-molec%local_eq(6)
dst(5) = src(3)-molec%local_eq(3)
dst(6) = src(5)-molec%local_eq(5)
dst(7) = src(7)-molec%local_eq(7)
!
dst( 8) = src( 8)-molec%local_eq( 8)
dst( 9) = src(10)-molec%local_eq(10)
dst(10) = src(12)-molec%local_eq(12)
dst(11) = src( 9)-molec%local_eq( 9)
dst(12) = src(11)-molec%local_eq(11)
dst(13) = src(13)-molec%local_eq(13)
!
tau14 = mod(src(14)+2.0_ark*pi,2.0_ark*pi)
tau24 = mod(src(15)+2.0_ark*pi,2.0_ark*pi)
tau25 = mod(src(16)+2.0_ark*pi,2.0_ark*pi)
tau35 = mod(src(17)+2.0_ark*pi,2.0_ark*pi)
tau36 = mod(src(18)+2.0_ark*pi,2.0_ark*pi)
!
taubar = ( tau14+tau25+tau36 )/(3.0_ark)
!
dst(18) = taubar
!
theta12 = mod(tau14-tau24+2.0_ark*pi,2.0_ark*pi)
theta23 = mod(tau25-tau35+2.0_ark*pi,2.0_ark*pi)
theta13 = mod(2.0_ark*pi-theta12-theta23+2.0_ark*pi,2.0_ark*pi)
!
theta56 = mod(tau36-tau35+2.0_ark*pi,2.0_ark*pi)
theta45 = mod(tau25-tau24+2.0_ark*pi,2.0_ark*pi)
theta46 = mod(2.0_ark*pi-theta56-theta45+2.0_ark*pi,2.0_ark*pi)
!
dst(14) = ( 2.0_ark*theta23 - theta13 - theta12 + 2.0_ark*theta56 - theta46 - theta45 )/sqrt(12.0_ark)
dst(15) = ( theta13 - theta12 + theta46 - theta45)/2.0_ark
!
dst(16) = (-2.0_ark*theta23 + theta13 + theta12 + 2.0_ark*theta56 - theta46 - theta45 )/sqrt(12.0_ark)
dst(17) = ( - theta13 + theta12 + theta46 - theta45)/2.0_ark
!
else ! transform from TROVE coords to Z-matrix coords
!
dst(1) = src(1)+molec%local_eq(1)
!
dst(2) = src(2)+molec%local_eq(2)
dst(4) = src(3)+molec%local_eq(3)
dst(6) = src(4)+molec%local_eq(4)
dst(3) = src(5)+molec%local_eq(5)
dst(5) = src(6)+molec%local_eq(6)
dst(7) = src(7)+molec%local_eq(7)
!
dst( 8) = src( 8)+molec%local_eq( 8)
dst(10) = src( 9)+molec%local_eq( 9)
dst(12) = src(10)+molec%local_eq(10)
dst( 9) = src(11)+molec%local_eq(11)
dst(11) = src(12)+molec%local_eq(12)
dst(13) = src(13)+molec%local_eq(13)
!
S14 = src(14)
S15 = src(15)
S16 = src(16)
S17 = src(17)
S18 = src(18)
!
tau14= 2.0_ark/3.0_ark*S17+S18
tau24= -2.0_ark/3.0_ark*pi+S17/6.0_ark+S18-sqrt(3.0_ark)*S16/6.0_ark+sqrt(3.0_ark)*S14/6.0_ark+S15/2.0_ark
tau25= -S17/3.0_ark+S18-sqrt(3.0_ark)*S16/3.0_ark
tau35= -(sqrt(3.0_ark)*S17-3.0_ark*sqrt(3.0_ark)*S18+2.0_ark*sqrt(3.0_ark)*pi+3.0_ark*S14)*sqrt(3.0_ark)/9.0_ark
tau36= (-sqrt(3.0_ark)*S17+3.0_ark*sqrt(3.0_ark)*S18+3.0_ark*S16)*sqrt(3.0_ark)/9.0_ark
!
dst(14) = mod(tau14+2.0_ark*pi,2.0_ark*pi)