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mol_c3h6.f90
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mol_c3h6.f90
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! This unit defines all specific routines for a eight-atomic molecule of ethane-type
module mol_c3h6
use accuracy
use moltype
implicit none
public ML_coordinate_transform_C3H6, ML_b0_C3H6, ML_symmetry_transformation_C3H6, ML_rotsymmetry_C3H6
private
integer(ik), parameter :: verbose = 4 ! Verbosity level
!--------------------------
! ZMAT_prop1
!--------------------------
!
!ZMAT
!C 0 0 0 0 12.00000000 CH3 C
!C 1 0 0 0 12.00000000 CH C
!C 2 1 0 0 12.00000000 CH2 C
!H 1 2 3 2 1.00782505 CH3 H in plane
!H 1 2 4 2 1.00782505 CH3 H
!H 1 2 4 2 1.00782505 CH3 H
!H 3 2 1 2 1.00782505 CH2 H 0 deg from CH3 group (trans)
!H 3 2 7 2 1.00782505 CH2 H 0 deg from CH3 group (cis)
!H 2 1 7 2 1.00782505 CH H
!end
! 1 r_12 0 1.5022
! 2 r_23 0 1.3380
! 3 r_14 0 1.0914
! 4 r_15 0 1.09331
! 5 r_16 0 1.09331
! 6 r_37 0 1.0827
! 7 r_38 0 1.0847
! 8 r_26 0 1.0866
! 9 alp_321 0 124.4552
!10 alp_214 0 110.9662
!11 alp_215 0 110.9662
!12 alp_216 0 110.9662
!13 alp_238 0 121.1556
!14 alp_239 0 121.4643
!15 alp_127 0 118.8949
!16 di_CCCH 0 0.0
!17 di_HCCH 0 120.0000
!18 di_HCCH 0 240.0000
!19 di_CCCH 0 0.0
!20 di_HCCH 0 180.0000
!21 di_HCCHg 0 180.0000
!end
contains
function ML_coordinate_transform_C3H6(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) :: thet78,thet79,thet89,tbar,A1,A2,theta12,theta13,theta23
real(ark) :: T1,T2,T3,tol,T1_
tol = 1.0d-11
if (verbose>=5) write(out, '(/a)') 'ML_coordinate_transform_C3H6/start'
!
nsrc = size(src)
!
select case(trim(molec%coords_transform))
!
case default
!
write(out, '(/a,1x,a,1x,a)') &
'ML_coordinate_transform_C3H6 error: coordinate type =', trim(molec%coords_transform), 'is unknown'
stop 'ML_coordinate_transform_C3H6 error: bad coordinate type'
!
case('ZMAT_7ALF_5TAU','C3H6_7ALF_5TAU')
!
if (direct) then ! transform from Z-matrix coords to TROVE coords
!
!FOR STRETCHES AND 'ALPHA' BENDS JUST SUBTRACT EQUILIBRIUM COORDINATES
dst(1:15) = src(1:15)-molec%local_eq(1:15)
!
!FOR CCCH 'C1 TO H5' DIHEDRAL ANGLE, ALSO RIGID, TRY JUST SUBTRACTING EQUILIBRIUM
dst(16) = src(19) - molec%local_eq(19)
!MAKE SURE THAT ANGLE IS AROUND 0
if( abs( dst(16)-2.0_ark*pi).lt.1d-4 ) then
dst(16) = dst(16) - 2.0_ark*pi
end if
!
!FOR CH2 HCH 'BOOK' DIHEDRAL ANGLE, RIGID, TRY JUST SUBTRACTING EQUILIBRIUM
dst(17) = src(20) - molec%local_eq(20)
!
!FOR CH HCCH DIHEDRAL ANGLE, TRY SUBTRACTING EQUILIBRIUM
dst(18) = src(21) - molec%local_eq(21)
!
!T1 = src(16)-pi
!
T1 = src(16)
!
! HERE MAKE 'T' ANGLES BY ADDING T1 TO THETA ANGLES
! ALWAYS WANT TO MEASURE ANGLES IN SAME WAY
! TO GET CONSISTENT TRANSFORMS, DEFINE RANGES FOR ANGLES ELSE ADD/SUB 2*PI
!
!IF(T1.LT.0.0.AND.ABS(T1).GT.TOL) THEN
! T1 = T1 + 2.0_ark*PI
!END IF
!IF(T1.GT.(2.0_ark*PI).AND.ABS(T1-2.0_ARK*PI).GT.TOL) THEN
! T1 = T1 - 2.0_ark*PI
!END IF
!
T2 = src(17) + T1
T3 = src(18) + T1
!
!IF(T2.LT.2.0_ark*Pi/3.0_ark.AND.abs(T2-2.0_ark*Pi/3.0_ark).GT.tol) THEN
!T2 = T2 + 2.0_ark*PI
!END IF
!IF(T2.GT.8.0_ark*Pi/3.0_ark.AND.(T2-8.0_ark*Pi/3.0_ark).GT.tol) THEN
!T2 = T2 - 2.0_ark*PI
!END IF
!
!IF(T3.LT.(4.0_ark*PI/3.0_ark).AND.ABS(T3-4.0_ark*PI/3.0_ark).GT.TOL) THEN
!T3 = T3 + 2.0_ark*PI
!END IF
!IF(T3.GT.(10.0_ark*PI/3.0_ark).AND.ABS(T3-10.0_ark*PI/3.0_ark).GT.TOL) THEN
!T3 = T3 - 2.0_ark*PI
!END IF
!
T1 = T1 - molec%local_eq(16)
T2 = T2 - molec%local_eq(17)
T3 = T3 - molec%local_eq(18)
!
! SUBTRACT EQUILBRIUM THETA VALUES TO MAKE A1/A2 ZERO AT EQUILIBRIUM
! AND ENSURE CONSISTENT TRANSFROMS
!
A1 = (2.0_ark*T1 - T2 - T3)/sqrt(6.0_ark)
A2 = ( T2 - T3)/sqrt(2.0_ark)
tbar = (T1 + T2 + T3)/3.0_ark
!
dst(19) = A1
dst(20) = A2
dst(21) = tbar
!
else ! transform from TROVE coords to Z-matrix coords
!
dst(1:15) = src(1:15)+molec%local_eq(1:15)
!
dst(19) = src(16) + molec%local_eq(19)
if( abs( dst(19)-2.0_ark*pi).lt.1d-4 ) then
dst(19) = dst(19) - 2.0_ark*pi
end if
dst(20) = src(17) + molec%local_eq(20)
dst(21) = src(18) + molec%local_eq(21)
!
A1 = src(19)
A2 = src(20)
tbar = src(21)
!
T1 = (3.0_ark*tbar + sqrt(6.0_ark)*A1)/3.0_ark
!
!T1 = T1 + pi
!
IF(T1.LT.0.0.AND.ABS(T1).GT.TOL) THEN
T1 = T1 + 2.0_ark*PI
END IF
IF(T1.GT.(2.0_ark*PI).AND.ABS(T1-2.0_ARK*PI).GT.TOL) THEN
T1 = T1 - 2.0_ark*PI
END IF
!
T2 = (-A1*sqrt(3.0_ark)+A2 )/sqrt(2.0_ark)
T3 = (-A1*sqrt(3.0_ark)-A2 )/sqrt(2.0_ark)
!
T1 = tbar-(T2+T3)/3.0_ark
!
!IF(T1.LT.0.0.AND.ABS(T1).GT.TOL) THEN
! T1 = T1 + 2.0_ark*PI
!END IF
!IF(T1.GT.(2.0_ark*PI).AND.ABS(T1-2.0_ARK*PI).GT.TOL) THEN
! T1 = T1 - 2.0_ark*PI
!END IF
!
!T2 = (sqrt(6.0_ark)*A1 - sqrt(2.0_ark)*A2 - 2.0_ark*T1)/(-2.0_ark)
!T3 = T2 - sqrt(2.0_ark)*A2
!
dst(16) = T1 + molec%local_eq(16)
dst(17) = T2 + molec%local_eq(17)
dst(18) = T3 + molec%local_eq(18)
!
endif
!
case('7ALF_TAU_1RHO')
!
if (direct) then ! transform from Z-matrix coords to TROVE coords
!FOR STRETCHES AND 'ALPHA' BENDS JUST SUBTRACT EQUILIBRIUM COORDINATES
dst(1:15) = src(1:15)-molec%local_eq(1:15)
!FOR CCCH 'C1 TO H5' DIHEDRAL ANGLE, ALSO RIGID, TRY JUST SUBTRACTING EQUILIBRIUM
dst(16) = src(19) - molec%local_eq(19)
!MAKE SURE THAT ANGLE IS AROUND 0
if( abs( dst(16)-2.0_ark*pi).lt.1d-4 ) then
dst(16) = dst(16) - 2.0_ark*pi
end if
!
!FOR CH2 HCH 'BOOK' DIHEDRAL ANGLE, RIGID, TRY JUST SUBTRACTING EQUILIBRIUM
dst(17) = src(20) - molec%local_eq(20)
!
!FOR CH HCCH DIHEDRAL ANGLE, TRY SUBTRACTING EQUILIBRIUM
dst(18) = src(21) - molec%local_eq(21)
!T1 = src(16)-pi
!
T1 = src(16)
! HERE MAKE 'T' ANGLES BY ADDING T1 TO THETA ANGLES
! ALWAYS WANT TO MEASURE ANGLES IN SAME WAY
! TO GET CONSISTENT TRANSFORMS, DEFINE RANGES FOR ANGLES ELSE ADD/SUB 2*PI
!
!IF(T1.LT.0.0.AND.ABS(T1).GT.TOL) THEN
! T1 = T1 + 2.0_ark*PI
!END IF
!IF(T1.GT.(2.0_ark*PI).AND.ABS(T1-2.0_ARK*PI).GT.TOL) THEN
! T1 = T1 - 2.0_ark*PI
!END IF
!
!T2 = src(17) + T1
!T3 = src(18) + T1
!
! IF(T2.LT.2.0_ark*Pi/3.0_ark.AND.abs(T2-2.0_ark*Pi/3.0_ark).GT.tol) THEN
! T2 = T2 + 2.0_ark*PI
! END IF
! IF(T2.GT.8.0_ark*Pi/3.0_ark.AND.(T2-8.0_ark*Pi/3.0_ark).GT.tol) THEN
! T2 = T2 - 2.0_ark*PI
! END IF
! IF(T3.LT.(4.0_ark*PI/3.0_ark).AND.ABS(T3-4.0_ark*PI/3.0_ark).GT.TOL) THEN
! T3 = T3 + 2.0_ark*PI
! END IF
! IF(T3.GT.(10.0_ark*PI/3.0_ark).AND.ABS(T3-10.0_ark*PI/3.0_ark).GT.TOL) THEN
! T3 = T3 - 2.0_ark*PI
! END IF
!
! SUBTRACT EQUILBRIUM THETA VALUES TO MAKE A1/A2 ZERO AT EQUILIBRIUM
! AND ENSURE CONSISTENT TRANSFROMS
!
T2 = src(17)
T3 = src(18)
!
T1 = T1 - molec%local_eq(16)
T2 = T2 - molec%local_eq(17)
T3 = T3 - molec%local_eq(18)
!
A1 = (T2 + T3)*3.0_ark/sqrt(6.0_ark)
A2 = (T2 - T3)/sqrt(2.0_ark)
!
!tbar = (src(16) + src(17) + src(18))/3.0_ark
!
T2 = T2 + T1
T3 =-T3 + T1
!
tbar = (T1 + T2 + T3)/3.0_ark
!
!tbar = (T1 + T2 + T3)/3.0_ark
!
dst(19) = A1
dst(20) = A2
dst(21) = tbar
!
else ! transform from TROVE coords to Z-matrix coords
!
dst(1:15) = src(1:15)+molec%local_eq(1:15)
!
dst(19) = src(16) + molec%local_eq(19)
if( abs( dst(19)-2.0_ark*pi).lt.1d-4 ) then
dst(19) = dst(19) - 2.0_ark*pi
end if
!
dst(20) = src(17) + molec%local_eq(20)
dst(21) = src(18) + molec%local_eq(21)
!
A1 = src(19)
A2 = src(20)
tbar = src(21)
!
!T1 = (3.0_ark*tbar + sqrt(6.0_ark)*A1)/3.0_ark
!
!T1 = tbar-sqrt(2.0_ark)/3.0_ark*A2
!
!T1 = T1 + pi
!
!T2 = (sqrt(6.0_ark)*A1 - sqrt(2.0_ark)*A2 - 2.0_ark*T1)/(-2.0_ark)
!T3 = T2 - sqrt(2.0_ark)*A2
!
T2 = ( A1/sqrt(3.0_ark)+A2 )/sqrt(2.0_ark)
T3 = ( A1/sqrt(3.0_ark)-A2 )/sqrt(2.0_ark)
!
T1 = tbar-(T2-T3)/3.0_ark
!
!IF(T1.LT.0.0.AND.ABS(T1).GT.TOL) THEN
! T1 = T1 + 2.0_ark*PI
!END IF
!IF(T1.GT.(2.0_ark*PI).AND.ABS(T1-2.0_ARK*PI).GT.TOL) THEN
! T1 = T1 - 2.0_ark*PI
!END IF
!
dst(16) = T1 + molec%local_eq(16)
dst(17) = T2 + molec%local_eq(17)
dst(18) = T3 + molec%local_eq(18)
!
endif
!
case('7ALF_5THETA_1TAU')
!
if (direct) then
!
!for stretches and 'alpha' bends just subtract equilibrium coordinates
dst(1:15) = src(1:15)-molec%local_eq(1:15)
!
!for ccch 'c1 to h5' dihedral angle, also rigid, try just subtracting equilibrium
dst(16) = src(19) - molec%local_eq(19)
!make sure that angle is around 0
if( abs( dst(16)-2.0_ark*pi).lt.1d-4 ) then
dst(16) = dst(16) - 2.0_ark*pi
end if
!
!for ch2 hch 'book' dihedral angle, rigid, try just subtracting equilibrium
dst(17) = src(20) - molec%local_eq(20)
!
!for ch hcch dihedral angle, try subtracting equilibrium
dst(18) = src(21) - molec%local_eq(21)
!
t1 = src(16)
!
! subtract equilbrium theta values to make a1/a2 zero at equilibrium
! and ensure consistent transfroms
!
t2 = src(17)
t3 = src(18)
!
if (t2-t1<small_) t2 = t2 + 2.0_ark*pi
if (t3-t2<small_) t3 = t3 + 2.0_ark*pi
!
theta12 = mod(t2-t1+2.0_ark*pi,2.0_ark*pi)
theta23 = mod(t3-t2+2.0_ark*pi,2.0_ark*pi)
theta13 = mod(t1-t3+2.0_ark*pi,2.0_ark*pi)
!
!t1 = t1 - molec%local_eq(16)
!t2 = t2 - molec%local_eq(17)
!t3 = t3 - molec%local_eq(18)
!
a1 = ( 2.0_ark*theta23 - theta13 - theta12 )/sqrt(6.0_ark)
a2 = ( theta13 - theta12 )/sqrt(2.0_ark)
!
tbar = (t1 + t2 + t3-2.0_ark*pi)/3.0_ark
!
dst(19) = a1
dst(20) = a2
dst(21) = tbar
!
else ! transform from TROVE coords to Z-matrix coords
!
dst(1:15) = src(1:15)+molec%local_eq(1:15)
!
dst(19) = src(16) + molec%local_eq(19)
if( abs( dst(19)-2.0_ark*pi).lt.1d-4 ) then
dst(19) = dst(19) - 2.0_ark*pi
end if
!
dst(20) = src(17) + molec%local_eq(20)
dst(21) = src(18) + molec%local_eq(21)
!
A1 = src(19)
A2 = src(20)
tbar = src(21) ! + 2.0_ark*pi/3.0_ark
!
!T2 = ( A1/sqrt(3.0_ark)+A2 )/sqrt(2.0_ark)
!T3 = ( A1/sqrt(3.0_ark)-A2 )/sqrt(2.0_ark)
!
!T1 = tbar-(T2-T3)/3.0_ark
!
!t1 = -2.0_ark/3.0_ark*pi+1.0_ark/6.0_ark*sqrt(2.0_ark)*A2+1.0_ark/6.0_ark*sqrt(6.0_ark)*A1+tbar
!t2 = -1.0_ark/3.0_ark*sqrt(2.0_ark)*A2+tbar
!t3 = 1.0_ark/6.0_ark*sqrt(2.0_ark)*A2+2.0_ark/3.0_ark*pi-1.0_ark/6.0_ark*sqrt(6.0_ark)*A1+tbar
!t1 = tbar+1.0_ark/3*sqrt(2.0_ark)*A2
!t2 = 2.0_ark/3.0_ark*Pi+tbar-1.0_ark/6.0_ark*sqrt(2.0_ark)*A2-1.0_ark/6.0_ark*sqrt(6.0_ark)*A1
!t3 = 4.0_ark/3.0_ark*Pi+tbar+1.0_ark/6.0_ark*sqrt(6.0_ark)*A1-1.0_ark/6.0_ark*sqrt(2.0_ark)*A2
!
t1 = tbar+1.0_ark/3.0_ark*sqrt(2.0_ark)*A2
t2 = 2.0_ark/3.0_ark*Pi+tbar-1.0_ark/6.0_ark*sqrt(2.0_ark)*A2-1.0_ark/6.0_ark*sqrt(6.0_ark)*A1
t3 = 4.0_ark/3.0_ark*Pi+tbar+1.0_ark/6.0_ark*sqrt(6.0_ark)*A1-1.0_ark/6.0_ark*sqrt(2.0_ark)*A2
!
dst(16) = mod(t1+4.0_ark*pi,4.0_ark*pi)
dst(17) = mod(t2+4.0_ark*pi,4.0_ark*pi)
dst(18) = mod(t3+4.0_ark*pi,4.0_ark*pi)
!
endif
!
end select
!
if (verbose>=5) write(out, '(/a)') 'ML_coordinate_transform_C2H6/end'
!
end function ML_coordinate_transform_C3H6
subroutine ML_b0_C3H6(Npoints,Natoms,b0,rho_i,rho_ref,rho_borders)
!
! Reference structure
!
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) :: rad,thet,r3
!
real(ark) :: a0(molec%Natoms,3),CM_shift,tau,alpha0,alpha,theta,r,r12
real(ark) :: rC1e,rC2e,rH1e,rH2e,rH3e,rH4e,rH5e,rH6e,alpha1e,alpha2e,alpha3e
real(ark) :: alpha4e,alpha5e,alpha6e,alpha7e,delta1e,delta2e,delta3e,delta4e
real(ark) :: delta5e,delta6e,transform(3,3)
integer(ik) :: i, n, iatom, ix, alloc
real(ark),allocatable :: db0(:,:,:)
!
if (verbose>=5) write(out, '(/a)') 'ML_b0_C3H6/start'
!
rad = pi/180.0_ark
!
select case(trim(molec%coords_transform))
!
case('ZMAT_7ALF_5TAU','C3H6_7ALF_5TAU')
!
rC1e = molec%req(1)
rC2e = molec%req(2)
rH1e = molec%req(3)
rH2e = molec%req(4)
rH3e = molec%req(5)
rH4e = molec%req(6)
rH5e = molec%req(7)
rH6e = molec%req(8)
!
alpha1e = molec%alphaeq(1)
alpha2e = molec%alphaeq(2)
alpha3e = molec%alphaeq(3)
alpha4e = molec%alphaeq(4)
alpha5e = molec%alphaeq(5)
alpha6e = molec%alphaeq(6)
alpha7e = molec%alphaeq(7)
!
delta1e = molec%taueq(1)
delta2e = molec%taueq(2)
delta3e = molec%taueq(3)
delta4e = molec%taueq(4)
delta5e = molec%taueq(5)
delta6e = molec%taueq(6)
a0 = 0
!
a0(1,1) = 0.0_ark
a0(1,2) = 0.0_ark
a0(1,3) = -rC1e
!
a0(2,1) = 0.0_ark
a0(2,2) = 0.0_ark
a0(2,3) = 0.0_ark
!
a0(3,1) = rC2e*sin(PI - alpha1e)
a0(3,2) = 0.0_ark
a0(3,3) = rC2e*cos(PI - alpha1e)
!
a0(4,1) = rH1e*sin(PI - alpha2e)
a0(4,2) = 0.0_ark
a0(4,3) = -rH1e*cos(PI - alpha2e) - rC1e
!
a0(5,1) = rH2e*sin(PI - alpha3e)*cos(delta2e)
a0(5,2) = rH2e*sin(PI - alpha3e)*sin(delta2e)
a0(5,3) = -rH2e*cos(PI - alpha3e) - rC1e
!
a0(6,1) = rH3e*sin(PI - alpha4e)*cos(delta3e)
a0(6,2) = rH3e*sin(PI - alpha4e)*sin(delta3e)
a0(6,3) = -rH3e*cos(PI - alpha4e) - rC1e
!
r3 = cosine1(rh4e,rc2e,alpha5e)
thet = cosine2(rc2e,r3,rh4e)
!
a0(7,1) = r3*sin(PI + thet - alpha1e)
a0(7,2) = 0.0_ark
a0(7,3) = r3*cos(PI + thet - alpha1e)
!
r3 = cosine1(rh5e,rc2e,alpha6e)
thet = cosine2(rc2e,r3,rh5e)
!
a0(8,1) = r3*sin(PI - thet - alpha1e)
a0(8,2) = 0.0_ark
a0(8,3) = r3*cos(PI - thet - alpha1e)
!
a0(9,1) = rh6e*SIN(PI - alpha7e)*COS(delta6e)
a0(9,2) = rh6e*SIN(PI - alpha7e)*SIN(delta6e)
a0(9,3) = rh6e*cos(pi - alpha7e)
!
case('7ALF_TAU_1RHO')
!
!ZMAT
!C 0 0 0 0 12.00000000 CH3 C
!C 1 0 0 0 12.00000000 CH C
!C 2 1 0 0 12.00000000 CH2 C
!H 1 2 3 2 1.00782505 CH3 H in plane
!H 1 2 3 2 1.00782505 CH3 H
!H 1 2 3 2 1.00782505 CH3 H
!H 3 2 1 2 1.00782505 CH2 H 0 deg from CH3 group (trans)
!H 3 2 7 2 1.00782505 CH2 H 0 deg from CH3 group (cis)
!H 2 1 7 2 1.00782505 CH H
!
rC1e = molec%req(1)
rC2e = molec%req(2)
rH1e = molec%req(3)
rH2e = molec%req(4)
rH3e = molec%req(5)
rH4e = molec%req(6)
rH5e = molec%req(7)
rH6e = molec%req(8)
!
alpha1e = molec%alphaeq(1)
alpha2e = molec%alphaeq(2)
alpha3e = molec%alphaeq(3)
alpha4e = molec%alphaeq(4)
alpha5e = molec%alphaeq(5)
alpha6e = molec%alphaeq(6)
alpha7e = molec%alphaeq(7)
!
delta1e = molec%taueq(1)
delta2e = molec%taueq(2)
delta3e = molec%taueq(3)
delta4e = molec%taueq(4)
delta5e = molec%taueq(5)
delta6e = molec%taueq(6)
!
a0 = 0
!
a0(1,1) = 0.0_ark
a0(1,2) = 0.0_ark
a0(1,3) = -rC1e
!
a0(2,1) = 0.0_ark
a0(2,2) = 0.0_ark
a0(2,3) = 0.0_ark
!
a0(3,1) = rC2e*sin(PI - alpha1e)
a0(3,2) = 0.0_ark
a0(3,3) = rC2e*cos(PI - alpha1e)
!
a0(4,1) = rH1e*sin(PI - alpha2e)
a0(4,2) = 0.0_ark
a0(4,3) =-rH1e*cos(PI - alpha2e) - rC1e
!
a0(5,1) = rH2e*sin(PI - alpha3e)*cos(delta2e)
a0(5,2) = rH2e*sin(PI - alpha3e)*sin(delta2e)
a0(5,3) =-rH2e*cos(PI - alpha3e) - rC1e
!
a0(6,1) = rH3e*sin(PI - alpha4e)*cos(delta3e)
a0(6,2) =-rH3e*sin(PI - alpha4e)*sin(delta3e)
a0(6,3) =-rH3e*cos(PI - alpha4e) - rC1e
!
r3 = cosine1(rh4e,rc2e,alpha5e)
thet = cosine2(rc2e,r3,rh4e)
!
a0(7,1) = r3*sin(PI + thet - alpha1e)
a0(7,2) = 0.0_ark
a0(7,3) = r3*cos(PI + thet - alpha1e)
!
r3 = cosine1(rh5e,rc2e,alpha6e)
thet = cosine2(rc2e,r3,rh5e)
!
a0(8,1) = r3*sin(PI - thet - alpha1e)
a0(8,2) = 0.0_ark
a0(8,3) = r3*cos(PI - thet - alpha1e)
!
a0(9,1) = rh6e*SIN(PI - alpha7e)*COS(delta6e)
a0(9,2) = rh6e*SIN(PI - alpha7e)*SIN(delta6e)
a0(9,3) = rh6e*cos(pi - alpha7e)
!
!
case('7ALF_5THETA_1TAU')
!
!ZMAT
!C 0 0 0 0 12.00000000
!C 1 0 0 0 12.00000000
!C 2 1 0 0 12.00000000
!H 1 2 3 202 1.00782505
!H 1 2 3 202 1.00782505
!H 1 2 3 202 1.00782505
!H 3 2 1 202 1.00782505
!H 3 2 7 202 1.00782505
!H 2 1 7 202 1.00782505
!
rC1e = molec%req(1)
rC2e = molec%req(2)
rH1e = molec%req(3)
rH2e = molec%req(4)
rH3e = molec%req(5)
rH4e = molec%req(6)
rH5e = molec%req(7)
rH6e = molec%req(8)
!
alpha1e = molec%alphaeq(1)
alpha2e = molec%alphaeq(2)
alpha3e = molec%alphaeq(3)
alpha4e = molec%alphaeq(4)
alpha5e = molec%alphaeq(5)
alpha6e = molec%alphaeq(6)
alpha7e = molec%alphaeq(7)
!
delta1e = molec%taueq(1)
delta2e = molec%taueq(2)
delta3e = molec%taueq(3)
delta4e = molec%taueq(4)
delta5e = molec%taueq(5)
delta6e = molec%taueq(6)
!
a0 = 0
!
a0(1,1) = 0.0_ark
a0(1,2) = 0.0_ark
a0(1,3) = -rC1e
!
a0(2,1) = 0.0_ark
a0(2,2) = 0.0_ark
a0(2,3) = 0.0_ark
!
a0(3,1) = rC2e*sin(PI - alpha1e)
a0(3,2) = 0.0_ark
a0(3,3) = rC2e*cos(PI - alpha1e)
!
a0(4,1) = rH1e*sin(PI - alpha2e)
a0(4,2) = 0.0_ark
a0(4,3) =-rH1e*cos(PI - alpha2e) - rC1e
!
a0(5,1) = rH2e*sin(PI - alpha3e)*cos(delta2e)
a0(5,2) = rH2e*sin(PI - alpha3e)*sin(delta2e)
a0(5,3) =-rH2e*cos(PI - alpha3e) - rC1e
!
a0(6,1) = rH3e*sin(PI - alpha4e)*cos(delta3e)
a0(6,2) = rH3e*sin(PI - alpha4e)*sin(delta3e)
a0(6,3) =-rH3e*cos(PI - alpha4e) - rC1e
!
r3 = cosine1(rh4e,rc2e,alpha5e)
thet = cosine2(rc2e,r3,rh4e)
!
a0(7,1) = r3*sin(PI + thet - alpha1e)
a0(7,2) = 0.0_ark
a0(7,3) = r3*cos(PI + thet - alpha1e)
!
r3 = cosine1(rh5e,rc2e,alpha6e)
thet = cosine2(rc2e,r3,rh5e)
!
a0(8,1) = r3*sin(PI - thet - alpha1e)
a0(8,2) = 0.0_ark
a0(8,3) = r3*cos(PI - thet - alpha1e)
!
a0(9,1) = rh6e*SIN(pi - alpha7e)*COS(delta6e)
a0(9,2) = rh6e*SIN(pi - alpha7e)*SIN(delta6e)
a0(9,3) = rh6e*cos(pi - alpha7e)
!
end select
!
do ix=1, 3
CM_shift = sum(a0(:,ix)*molec%AtomMasses(:))/sum(molec%AtomMasses(:))
a0(:,ix) = a0(:,ix) - CM_shift
enddo
!
if (verbose>=4) then
!
write(out,*) Natoms
write(out,*)
write(out, '(1x,a,1x,3(1x,es16.8))') 'C', a0(1,1:3)
write(out, '(1x,a,1x,3(1x,es16.8))') 'C', a0(2,1:3)
write(out, '(1x,a,1x,3(1x,es16.8))') 'C', a0(3,1:3)
do iatom=4, Natoms
write(out, '(1x,a,1x,3(1x,es16.8))') 'H', a0(iatom,1:3)
enddo
!
endif
!
b0(:,:,0) = a0(:,:)
!
if (Npoints/=0) then
!
if (.not.present(rho_borders).or..not.present(rho_ref)) then
write(out, '(/a)') 'ML_b0_C3H6: rho_borders and rho_ref must be presented if Npoints > 0'
stop 'ML_b0_C3H6: rho_borders or rho_ref is not specified'
endif
!
!rho_ref = pi/3.0_ark
!
select case(trim(molec%coords_transform))
!
case('ZMAT_7ALF_5TAU','C3H6_7ALF_5TAU')
!
rho_ref = 0
!
do i=0, npoints
!
rC1e = molec%req(1)
rC2e = molec%req(2)
rH1e = molec%req(3)
rH2e = molec%req(4)
rH3e = molec%req(5)
rH4e = molec%req(6)
rH5e = molec%req(7)
rH6e = molec%req(8)
!
alpha1e = molec%alphaeq(1)
alpha2e = molec%alphaeq(2)
alpha3e = molec%alphaeq(3)
alpha4e = molec%alphaeq(4)
alpha5e = molec%alphaeq(5)
alpha6e = molec%alphaeq(6)
alpha7e = molec%alphaeq(7)
!
delta1e = rho_i(i)
delta2e = molec%taueq(2) + delta1e
delta3e = molec%taueq(3) + delta1e
delta4e = molec%taueq(4)
delta5e = molec%taueq(5)
delta6e = molec%taueq(6)
!
b0(1,1,i) = 0.0_ark
b0(1,2,i) = 0.0_ark
b0(1,3,i) = -rC1e
!
b0(2,1,i) = 0.0_ark
b0(2,2,i) = 0.0_ark
b0(2,3,i) = 0.0_ark
!
b0(3,1,i) = rC2e*sin(PI - alpha1e)
b0(3,2,i) = 0.0_ark
b0(3,3,i) = rC2e*cos(PI - alpha1e)
!
b0(4,1,i) = rh1e*sin(PI - alpha2e)*cos(delta1e)
b0(4,2,i) = rh1e*sin(PI - alpha2e)*sin(delta1e)
b0(4,3,i) = -rH1e*cos(PI - alpha2e) - rC1e
!
b0(5,1,i) = rH2e*sin(PI - alpha3e)*cos(delta2e)
b0(5,2,i) = rH2e*sin(PI - alpha3e)*sin(delta2e)
b0(5,3,i) = -rH2e*cos(PI - alpha3e) - rC1e
!
b0(6,1,i) = rH3e*sin(PI - alpha4e)*cos(delta3e)
b0(6,2,i) = rH3e*sin(PI - alpha4e)*sin(delta3e)
b0(6,3,i) = -rH3e*cos(PI - alpha4e) - rC1e
!
r3 = cosine1(rh4e,rc2e,alpha5e)
thet = cosine2(rc2e,r3,rh4e)
!
b0(7,1,i) = r3*sin(pi + thet - alpha1e)
b0(7,2,i) = 0.0_ark
b0(7,3,i) = r3*cos(pi + thet - alpha1e)
!
r3 = cosine1(rh5e,rc2e,alpha6e)
thet = cosine2(rc2e,r3,rh5e)
!
b0(8,1,i) = r3*sin(pi - thet - alpha1e)
b0(8,2,i) = 0.0_ark
b0(8,3,i) = r3*cos(pi - thet - alpha1e)
!
b0(9,1,i) = rh6e*sin(pi - alpha7e)*cos(delta6e)
b0(9,2,i) = rh6e*sin(pi - alpha7e)*sin(delta6e)
b0(9,3,i) = rh6e*cos(pi - alpha7e)
!
enddo
!
case('7ALF_TAU_1RHO')
!
do i=0, npoints
!
rC1e = molec%req(1)
rC2e = molec%req(2)
rH1e = molec%req(3)
rH2e = molec%req(4)
rH3e = molec%req(5)
rH4e = molec%req(6)
rH5e = molec%req(7)
rH6e = molec%req(8)
!
alpha1e = molec%alphaeq(1)
alpha2e = molec%alphaeq(2)
alpha3e = molec%alphaeq(3)
alpha4e = molec%alphaeq(4)
alpha5e = molec%alphaeq(5)
alpha6e = molec%alphaeq(6)
alpha7e = molec%alphaeq(7)
!
delta1e = rho_i(i)
delta2e = molec%taueq(2) + delta1e
delta3e =-molec%taueq(3) + delta1e
delta4e = molec%taueq(4)
delta5e = molec%taueq(5)
delta6e = molec%taueq(6)
!
b0(1,1,i) = 0.0_ark
b0(1,2,i) = 0.0_ark
b0(1,3,i) = -rC1e
!
b0(2,1,i) = 0.0_ark
b0(2,2,i) = 0.0_ark
b0(2,3,i) = 0.0_ark
!
b0(3,1,i) = rC2e*sin(PI - alpha1e)
b0(3,2,i) = 0.0_ark
b0(3,3,i) = rC2e*cos(PI - alpha1e)
!
b0(4,1,i) = rh1e*sin(PI - alpha2e)*cos(delta1e)
b0(4,2,i) = rh1e*sin(PI - alpha2e)*sin(delta1e)
b0(4,3,i) = -rH1e*cos(PI - alpha2e) - rC1e
!
b0(5,1,i) = rH2e*sin(PI - alpha3e)*cos(delta2e)
b0(5,2,i) = rH2e*sin(PI - alpha3e)*sin(delta2e)
b0(5,3,i) = -rH2e*cos(PI - alpha3e) - rC1e
!
b0(6,1,i) = rH3e*sin(PI - alpha4e)*cos(delta3e)
b0(6,2,i) = rH3e*sin(PI - alpha4e)*sin(delta3e)
b0(6,3,i) = -rH3e*cos(PI - alpha4e) - rC1e
!
r3 = cosine1(rh4e,rc2e,alpha5e)
thet = cosine2(rc2e,r3,rh4e)
!
b0(7,1,i) = r3*sin(pi + thet - alpha1e)
b0(7,2,i) = 0.0_ark
b0(7,3,i) = r3*cos(pi + thet - alpha1e)
!
r3 = cosine1(rh5e,rc2e,alpha6e)
thet = cosine2(rc2e,r3,rh5e)
!
b0(8,1,i) = r3*sin(pi - thet - alpha1e)
b0(8,2,i) = 0.0_ark
b0(8,3,i) = r3*cos(pi - thet - alpha1e)
!
b0(9,1,i) = rh6e*sin(pi - alpha7e)*cos(delta6e)
b0(9,2,i) = rh6e*sin(pi - alpha7e)*sin(delta6e)
b0(9,3,i) = rh6e*cos(pi - alpha7e)
!
enddo
!
case('7ALF_5THETA_1TAU')
!
rC1e = molec%req(1)
rC2e = molec%req(2)
rH1e = molec%req(3)
rH2e = molec%req(4)
rH3e = molec%req(5)
rH4e = molec%req(6)
rH5e = molec%req(7)
rH6e = molec%req(8)
!
alpha1e = molec%alphaeq(1)
alpha2e = molec%alphaeq(2)
alpha3e = molec%alphaeq(3)
alpha4e = molec%alphaeq(4)
alpha5e = molec%alphaeq(5)
alpha6e = molec%alphaeq(6)
alpha7e = molec%alphaeq(7)
delta4e = molec%taueq(4)
delta5e = molec%taueq(5)
delta6e = molec%taueq(6)
!
do i=0, npoints
!
delta1e = rho_i(i)
delta2e = molec%taueq(2) + delta1e
delta3e = molec%taueq(3) + delta1e
!
b0(1,1,i) = 0.0_ark
b0(1,2,i) = 0.0_ark
b0(1,3,i) = -rC1e
!
b0(2,1,i) = 0.0_ark
b0(2,2,i) = 0.0_ark
b0(2,3,i) = 0.0_ark
!
b0(3,1,i) = rC2e*sin(PI - alpha1e)
b0(3,2,i) = 0.0_ark
b0(3,3,i) = rC2e*cos(PI - alpha1e)
!
b0(4,1,i) = rh1e*sin(PI - alpha2e)*cos(delta1e)
b0(4,2,i) = rh1e*sin(PI - alpha2e)*sin(delta1e)
b0(4,3,i) = -rH1e*cos(PI - alpha2e) - rC1e
!
b0(5,1,i) = rH2e*sin(PI - alpha3e)*cos(delta2e)
b0(5,2,i) = rH2e*sin(PI - alpha3e)*sin(delta2e)
b0(5,3,i) = -rH2e*cos(PI - alpha3e) - rC1e
!
b0(6,1,i) = rH3e*sin(PI - alpha4e)*cos(delta3e)
b0(6,2,i) = rH3e*sin(PI - alpha4e)*sin(delta3e)
b0(6,3,i) = -rH3e*cos(PI - alpha4e) - rC1e
!
r3 = cosine1(rh4e,rc2e,alpha5e)
thet = cosine2(rc2e,r3,rh4e)
!
b0(7,1,i) = r3*sin(pi + thet - alpha1e)
b0(7,2,i) = 0.0_ark
b0(7,3,i) = r3*cos(pi + thet - alpha1e)
!
r3 = cosine1(rh5e,rc2e,alpha6e)
thet = cosine2(rc2e,r3,rh5e)
!
b0(8,1,i) = r3*sin(pi - thet - alpha1e)
b0(8,2,i) = 0.0_ark
b0(8,3,i) = r3*cos(pi - thet - alpha1e)
!
b0(9,1,i) = rh6e*sin(pi - alpha7e)*cos(delta6e)
b0(9,2,i) = rh6e*sin(pi - alpha7e)*sin(delta6e)
b0(9,3,i) = rh6e*cos(pi - alpha7e)
!
enddo
!
end select
!
select case(trim(molec%coords_transform))
!
case default
!
! standart PAS
!
do i=0, npoints
!
! Saywitz-like (jensen's) reorientation
!
call MLorienting_a0(molec%Natoms,molec%AtomMasses,b0(:,:,i))
!
enddo
!
case('7ALF_5THETA_1TAU-XXX')
!
allocate(db0(Natoms,3,0:Npoints),stat=alloc)
if (alloc/=0) then
write (out,"(' Error ',i9,' trying to allocate db0-field')") alloc
stop 'ML_b0_C3H6_db0, db0 - out of memory'
end if
!
rC1e = molec%req(1)
rC2e = molec%req(2)
rH1e = molec%req(3)
rH2e = molec%req(4)
rH3e = molec%req(5)
rH4e = molec%req(6)
rH5e = molec%req(7)
rH6e = molec%req(8)
!
alpha1e = molec%alphaeq(1)
alpha2e = molec%alphaeq(2)
alpha3e = molec%alphaeq(3)
alpha4e = molec%alphaeq(4)
alpha5e = molec%alphaeq(5)
alpha6e = molec%alphaeq(6)
alpha7e = molec%alphaeq(7)
delta4e = molec%taueq(4)
delta5e = molec%taueq(5)
delta6e = molec%taueq(6)
!
db0 = 0
!
do i=0, npoints
!
delta1e = rho_i(i)
delta2e = molec%taueq(2) + delta1e
delta3e = molec%taueq(3) + delta1e
!
db0(4,1,i) =-rh1e*sin(PI - alpha2e)*sin(delta1e)
db0(4,2,i) = rh1e*sin(PI - alpha2e)*cos(delta1e)
!
db0(5,1,i) =-rH2e*sin(PI - alpha3e)*sin(delta2e)
db0(5,2,i) = rH2e*sin(PI - alpha3e)*cos(delta2e)
!
db0(6,1,i) =-rH3e*sin(PI - alpha4e)*sin(delta3e)
db0(6,2,i) = rH3e*sin(PI - alpha4e)*cos(delta3e)
!
enddo
!
do i=0, npoints
!
! Saywitz-like (jensen's) reorientation
!
!call MLorienting_a0(molec%Natoms,molec%AtomMasses,b0(:,:,i),transform=transform)
!
!do ix = 1,Natoms
! db0(ix,:,i) = matmul(transpose(transform),db0(ix,:,i))
!enddo
!
enddo
!
Call MLorienting_a0_across_dadrho(Natoms,npoints,molec%AtomMasses,rho_borders,b0,db0,periodic=.true.)
!
deallocate(db0)
!
end select