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egrad_c2h7.f
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egrad_c2h7.f
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
! CARACAL - Ring polymer molecular dynamics and rate constant calculations
! on black-box generated potential energy surfaces
!
! Copyright (c) 2023 by Julien Steffen ([email protected])
! Stefan Grimme ([email protected]) (QMDFF code)
!
! Permission is hereby granted, free of charge, to any person obtaining a
! copy of this software and associated documentation files (the "Software"),
! to deal in the Software without restriction, including without limitation
! the rights to use, copy, modify, merge, publish, distribute, sublicense,
! and/or sell copies of the Software, and to permit persons to whom the
! Software is furnished to do so, subject to the following conditions:
!
! The above copyright notice and this permission notice shall be included in
! all copies or substantial portions of the Software.
!
! THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
! IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
! FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL
! THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
! LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING
! FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER
! DEALINGS IN THE SOFTWARE.
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! Potential energy routine taken from the POTLIB library:
! R. J. Duchovic, Y. L. Volobuev, G. C. Lynch, A. W. Jasper, D. G. Truhlar, T. C. Allison,
! A. F. Wagner, B. C. Garrett, J. Espinosa-García, and J. C. Corchado, POTLIB,
! http:https://comp.chem.umn.edu/potlib.
subroutine egrad_c2h7(q,Natoms,Nbeads,V,dVdq,info)
implicit none
INTEGER :: Natoms, Nbeads, info
DOUBLE PRECISION :: q(3,Natoms,Nbeads)
DOUBLE PRECISION :: dVdq(3,Natoms,Nbeads), V(Nbeads)
double precision :: X(Natoms,3), energy
double precision :: shift, dvdqr(3,Natoms), dvdql(3,Natoms)
integer :: i, j, k, i1, j1, k1
DOUBLE PRECISION :: rH5H6,rH5H7,rH5H8, rmin1
shift = 1.d-4
info = 0
do k = 1, Nbeads
X(:,:) = 0.d0
do i=1,3
do j=1,Natoms
X(j,i)=q(i,j,k)
end do
end do
rH5H6 = 0.d0
rH5H7 = 0.d0
rH5H8 = 0.d0
do i1 = 1,3
rH5H6 = rH5H6 + (X(5,i1)-X(6,i1))**2.d0
end do
do i1 = 1,3
rH5H7 = rH5H7 + (X(5,i1)-X(7,i1))**2.d0
end do
do i1 = 1,3
rH5H8 = rH5H8 + (X(5,i1)-X(8,i1))**2.d0
end do
rmin1 = max(rH5H6,rH5H7,rH5H8)
rmin1 = dsqrt(rmin1)
! if (rmin1.gt.200.d0) then
! info = 0 !DEBUG
! v = 0.d0
! dvdq = 0.d0
! return
! end if
call c2h7pot_au(X,energy)
V(k) = energy
do i1 = 1,3
do j1 = 1,Natoms
X(j1,i1) = X(j1,i1) - shift
call c2h7pot_au(X,energy)
dvdql(i1,j1) = energy
x(j1,i1) = x(j1,i1) + 2.d0*shift
call c2h7pot_au(X,energy)
dvdqr(i1,j1) = energy
dvdq(i1,j1,k) = (dvdqr(i1,j1) - dvdql(i1,j1))/(2.d0*shift)
x(j1,i1) = x(j1,i1) - shift
end do
end do
END DO
return
end
C
C**************************************************************
SUBROUTINE c2h7pot_au(Xau,eng_au)
C**************************************************************
implicit none
double precision :: X(9,3), Xau(9,3)
integer :: i,j
double precision :: eng_kcal, eng_au
C
X(:,:) = 0.d0
eng_kcal = 0.d0
eng_au = 0.d0
C converting to Angstrom
do i = 1,3
do j = 1,9
X(j,i) = Xau(j,i)*0.5291772083d0
end do
end do
! end do
call c2h7pot(X,eng_kcal)
C converting energy to a.u.
eng_au = eng_kcal/627.5095d0
C
return
end
C
C System: C2H7
C Functional form:
C Common name:
C Number of derivatives: 0
C Number of bodies: 9
C Number of electronic surfaces: 1
C Interface: Section-2
C Data file:
C
C References:: Arindam Chakraborty, Yan Zhao, Hai Lin, and Donald G. Truhlar,
C J. Chem. Phys., 124, 044315 (2006)
C
C Notes: PES for C2H6 + H --> C2H5 + H2
C
C
C H2 H6
C | |
C H4-C1-C5-H8.....H9
C | |
C H3 H7
C
C input coordinate matrix: X(9,3)
C Coordinates in Ang
C Energy in kcal
C**************************************************************
SUBROUTINE c2h7pot(X,eng_kcal)
C**************************************************************
C
implicit none
integer npmm
integer npjg
parameter(npmm=25)
parameter(npjg=34)
double precision X(9,3)
double precision C1(3)
double precision H2(3)
double precision H3(3)
double precision H4(3)
double precision C5(3)
double precision H6(3)
double precision H7(3)
double precision H8(3)
double precision H9(3)
double precision eng_kcal
double precision Vmm3
double precision Vjg
double precision etotalmm
double precision paramm(npmm)
double precision parajg(npjg)
C average bond length
double precision avgch
double precision avgbh
double precision rxncrd
double precision r1,r2,r3
double precision b1,b2,b3
C scale=C-H/C-C
double precision scale
C%%% parameter(scale=0.7153679930d0)
parameter(scale=0.7171830610d0)
double precision H5prime(3)
integer i
logical LMM3
parameter(LMM3=.FALSE.)
C--------------------------------------------
C Convert geometry from:
C
C H2 H6
C | |
C H4-C1-C5-H8.....H9
C | |
C H3 H7
C
C to:
C
C H6 H3
C | |
C H8-C5-C1-H2.....H9
C | |
C H7 H4
C
do i=1,3
C1(i) = X(5,i)
H2(i) = X(8,i)
H3(i) = X(6,i)
H4(i) = X(7,i)
C5(i) = X(1,i)
H6(i) = X(2,i)
H7(i) = X(3,i)
H8(i) = X(4,i)
H9(i) = X(9,i)
H5prime(i) = (scale*C5(i)) + ((1.0d0-scale)*C1(i))
end do
C Calculate avg C-H bond length for 3 QM H
r1=0.0d0
r2=0.0d0
r3=0.0d0
b1=0.0d0
b2=0.0d0
b3=0.0d0
do i=1,3
r1=r1+( (C1(i)-H2(i))**2 )
r2=r2+( (C1(i)-H3(i))**2 )
r3=r3+( (C1(i)-H4(i))**2 )
b1=b1+( (H9(i)-H2(i))**2 )
b2=b2+( (H9(i)-H3(i))**2 )
b3=b3+( (H9(i)-H4(i))**2 )
end do
r1=dsqrt(r1)
r2=dsqrt(r2)
r3=dsqrt(r3)
b1=dsqrt(b1)
b2=dsqrt(b2)
b3=dsqrt(b3)
avgch=(r1+r2+r3)/3.0d0
avgbh=(1.0d0/b1)+(1.0d0/b2)+(1.0d0/b3)
rxncrd=avgch*avgbh
C
C Get energy
C
if(LMM3) then
call pmm3(npmm,paramm)
call ethane(npmm,paramm,rxncrd,
1 C1,H2,H3,H4,C5,H6,H7,H8,Vmm3,etotalmm)
eng_kcal=etotalmm
else
call pmm3_mod(npmm,paramm,avgch,rxncrd)
call pjg_mod(npjg,parajg,avgch)
call ethane(npmm,paramm,rxncrd,
1 C1,H2,H3,H4,C5,H6,H7,H8,Vmm3,etotalmm)
call xch5pot(npjg,parajg,rxncrd,
1 C1,H2,H3,H4,H5prime,H9,Vjg)
eng_kcal=Vjg+Vmm3
end if
return
END
C end of routine c2h7pot
C**************************************************
SUBROUTINE pmm3_mod(np,p,ravg,rxncrd)
C**************************************************
implicit none
C Output Variables
integer np
double precision p(np)
double precision ravg
double precision rxncrd
C Local Variables
double precision r0ch,r0cc
double precision ksch,kscc
double precision t0hch,t0cch
double precision t0hcRh,t0ccRh
double precision kthch,ktcch
double precision ksbhch,ksbcch
double precision kbbhch,kbbcch
double precision v1hcch,v2hcch,v3hcch
double precision ksthcch
double precision esph,espc,rvh,rvc,scalech
double precision r0cRh,r0ccR
C parameter(r0ch=1.1120d0,r0cc=1.52470d0)
C## parameter(r0ch=1.09120d0,r0cc=1.51950d0)
parameter(ksch=4.740d0,kscc=4.490d0)
C%%% parameter(t0hch=107.80d0,t0cch=110.70d0)
C%%% parameter(t0hcRh=107.60d0,t0ccRh=109.310d0)
parameter(kthch=0.550d0,ktcch=0.590d0)
parameter(ksbhch=0.0d0,ksbcch=0.080d0)
parameter(kbbhch=0.0d0,kbbcch=0.30d0**2)
parameter(v1hcch=0.0d0,v2hcch=0.0d0,v3hcch=0.2380d0)
parameter(ksthcch=0.0590d0)
parameter(espc=0.0270d0,rvc=2.040d0)
parameter(esph=0.020d0 ,rvh=1.620d0)
parameter(scalech=0.9230d0)
C%%% parameter(r0cRh=1.1120d0,r0ccR=1.52470d0)
C----------------------------------------
C Switching
double precision ravg0
double precision cr,cp,cs
C--------------------------------------
C Modified parameters
C--------------------------------------
integer i,j
integer ipt
double precision x
double precision t1,t2,t3
double precision t4,t5,t6
double precision z1,z2,z3
double precision z4,z5,z6
double precision Ar0ch,Ar0cc
double precision Asch,Ascc
double precision Av3hcch
double precision Aksthcch
double precision Akthch
double precision Aktcch
double precision Aesph
double precision Arvh
double precision At0hch
double precision Ar0cRh
double precision Ar0ccR
double precision At0ccRh
C%%% parameter(r0ch=1.1120d0,r0cc=1.52470d0)
C parameter(r0ch=1.092510d0,r0cc=1.52720d0)
C%%% for ethane
IPT = 4
if(ipt .eq. 1) then
c ETHANE
r0ch=1.0850d0
r0cc=1.510d0
t0hch=107.52790d0
t0cch=111.34990d0
r0cRh=r0ch
r0ccR=1.47110d0
t0hcRh=120.0d0
t0ccRh=120.0d0
elseif(ipt .eq. 2) then
c TS
r0ch=1.0850d0
r0cc=1.510d0
t0hch=107.52790d0
t0cch=111.34990d0
r0cRh=r0ch
r0ccR=1.47110d0
t0hcRh=120.0d0
t0ccRh=120.0d0
elseif(ipt .eq. 3) then
c ETHYL
r0ch=1.0850d0
r0cc=1.510d0
t0hch=107.52790d0
t0cch=111.34990d0
r0cRh=r0ch
r0ccR=1.47110d0
t0hcRh=120.0d0
t0ccRh=120.0d0
elseif(ipt .eq. 4) then
C--------------------------------------
C geometry
r0ch=1.0850d0
r0cc=1.50d0
t0hch=107.52790d0
t0cch=111.34990d0
r0cRh=r0ch
r0ccR=1.47110d0
t0hcRh=120.0d0
t0ccRh=120.0d0
C%%%
t0ccRh=117.2989954203791430d0
t0ccRh=121.0d0
t0cch=t0ccRh-7.10d0
t1=6.0d0
t2=0.90d0
t3=0.50d0*(1.0d0+dtanh(t1*(rxncrd-t2)))
t4=1.0d0-t3
t0cch=(t0cch*t3)+(111.34990d0*t4)
t0ccRh=(t0ccRh*t3)+(111.34990d0*t4)
C t1=6.0d0
C t2=20.0d0
C t3=0.50d0*(1.0d0+dtanh(t1*(rxncrd-t2)))
C t4=1.0d0-t3
C t0cch=(t0cch*t4)+(120.0d0*t3)
C t0ccRh=(t0ccRh*t4)+(120.0d0*t3)
C--------------------------------------
C freq and energy
cs=10.0d0
ravg0=1.17320d0
cp=0.50d0*(1.0d0+(dtanh(cs*(ravg-ravg0))))
cr=1.0d0-cp
Ascc=0.70d0
Aktcch=0.90d0
Akthch=0.90d0
C
C z1=10.0d0
C z2=2.144106410736830d0
C z3=dexp(-z1*((rxncrd-z2)**2))
C Ascc=1.0d0-(0.30d0*z3)
C Aktcch=1.0d0-(0.10d0*z3)
C Akthch=1.0d0-(0.10d0*z3)
t1=6.0d0
t2=0.950d0
t3=0.50d0*(1.0d0+dtanh(t1*(rxncrd-t2)))
t4=(1.0d0*(1.0d0-t3))+(0.70d0*t3)
t5=(1.0d0*(1.0d0-t3))+(0.90d0*t3)
t6=(1.0d0*(1.0d0-t3))+(0.90d0*t3)
z1=6.0d0
z2=10.0d0
z3=0.50d0*(1.0d0+dtanh(z1*(rxncrd-z2)))
z4=(t4*(1.0d0-z3))+(1.0d0*z3)
z5=(t5*(1.0d0-z3))+(1.0d0*z3)
z6=(t6*(1.0d0-z3))+(1.0d0*z3)
Ascc = z4
Aktcch = z5
Akthch = z6
end if
C###
C Ar0ch=0.980d0
C Ar0cc=0.9950d0
C Av3hcch=1.00d0
C Aksthcch=1.0d0
C Aesph=1.0d0
C Arvh=1.0d0
C At0hch=1.00d0
C Akthch=1.00d0
C Aktcch=1.00d0
C Ar0cRh=1.0d0
C Ar0ccR=0.980d0
C At0ccRh=1.100d0
C Asch=1.10d0
C%%%
p(1)=r0ch
p(2)=r0cc
p(3)=ksch
p(4)=kscc * Ascc
p(5)=t0hch
p(6)=t0cch
p(7)=t0hcRh
p(8)=t0ccRh
p(9)=kthch * Akthch
p(10)=ktcch * Aktcch
p(11)=ksbhch
p(12)=ksbcch
p(13)=kbbhch
p(14)=kbbcch
p(15)=v1hcch
p(16)=v2hcch
p(17)=v3hcch
p(18)=ksthcch
p(19)=espc
p(20)=rvc
p(21)=esph
p(22)=rvh
p(23)=scalech
p(24)=r0cRh
p(25)=r0ccR
return
END
C end of routine pmm3_mod
C**************************************************
SUBROUTINE pjg_mod(np,para,ravg)
C**************************************************
implicit none
C I/O variables
integer np
double precision para(np)
double precision ravg
C Parameter list
double precision a1ch
double precision b1ch
double precision c1ch
double precision alpcb
double precision d1cb
double precision d3cb
double precision r0cb
double precision alphh
double precision d1hh
double precision d3hh
double precision r0hh
double precision alpch
double precision d1ch
double precision d3ch
double precision r0ch
C
double precision tau
double precision aphi
double precision bphi
double precision cphi
double precision atheta
double precision btheta
double precision ctheta
double precision a3s
double precision b3s
double precision fd0
double precision hd0
C
double precision a1s
double precision a2s
double precision b1s
double precision b2s
double precision ak
double precision kch3
double precision aa1
double precision aa2
double precision aa3
double precision aa4
C
double precision fact1
double precision fact2
parameter(fact1=0.041840d0)
parameter(fact2=6.022045d0)
C streching parameters
parameter (a1ch=1.7130d0)
parameter (b1ch=0.1350d0)
parameter (c1ch=6.6140d0)
parameter (alpcb=1.8530285d0)
parameter (d1cb=26.4090d0*fact1)
parameter (d3cb=20.0630d0*fact1)
C parameter (r0cb=1.093970d0)
C%%% parameter (r0cb=1.092510d0)
C%%% parameter (r0ch=1.092510d0)
C## parameter (r0cb=1.09030d0)
C## parameter (r0ch=1.09070d0)
parameter (alphh=1.94570d0)
parameter (d1hh=109.4580d0*fact1)
parameter (d3hh=39.6640d0*fact1)
C%%% parameter (r0hh=0.741910d0)
C parameter (alphch=CALC_AT_RUNTIME)
parameter (d1ch=112.230d0*fact1)
parameter (d3ch=38.8340d0*fact1)
C parameter (r0ch=1.093970d0)
C## parameter (r0ch=1.092510d0)
C out-of-plane bending parameters
C parameter (tau=CALC_AT_RUNTIME)
parameter (aphi=0.52879030d0)
parameter (bphi=0.40066380d0)
parameter (cphi=1.92099370d0)
parameter (atheta=0.90787140d0)
parameter (btheta=0.35488590d0)
parameter (ctheta=1.89154970d0)
parameter (a3s=0.14191470d0)
parameter (b3s=-0.3068450d0)
parameter (fd0=0.0957500d0*fact2)
parameter (hd0=0.1915000d0*fact2)
C in-plane bending parameters
parameter (a1s=1.53136810d-7)
parameter (a2s=1.01474020d-7)
parameter (b1s=-4.6696246d0)
parameter (b2s=-12.363798d0)
parameter (ak=0.1260d0*fact2)
parameter (kch3=0.40770d0*fact2)
parameter (aa1=3.2139520d0)
parameter (aa2=1.5999630d0)
parameter (aa3=2.1659530d0)
parameter (aa4=11.5699770d0)
C----------------------------------------
C Switching
double precision ravg0
double precision cr,cp,cs
C----------------------------------------
C###
integer i
integer ipt
logical LABINITIO
double precision Ad1hh
double precision Ad1ch
double precision Aalpcb
C
C%%% QM parameters
IPT = 4
Ad1hh = 1.0d0
Ad1ch = 1.0d0
Aalpcb = 1.0d0
if(ipt .eq. 1) then
c ETHANE
r0ch=1.0850d0
r0cb=1.400d0
r0hh=0.680d0
elseif(ipt .eq. 2) then
c TS
r0ch=1.080d0
r0cb=1.400d0
r0hh=0.660d0
elseif(ipt .eq. 3) then
c ETHYL
r0ch=1.0750d0
r0cb=1.400d0
r0hh=0.73590d0
elseif(ipt .eq. 4) then
C------------------------------------------------------
C for geometry
cs=10.0d0
ravg0=1.17320d0
cp=0.50d0*(1.0d0+(dtanh(cs*(ravg-ravg0))))
cr=1.0d0-cp
r0ch=(1.0850d0*cr)+(1.0750d0*cp)
r0cb=1.400d0
C r0hh=0.73590d0
C------------------------------------------------------
C for rxn energy and freq
cs=10.0d0
ravg0=1.7320d0
cp=0.50d0*(1.0d0+(dtanh(cs*(ravg-ravg0))))
cr=1.0d0-cp
Ad1hh=(1.0d0*cr)+(1.027420d0*cp)
Ad1hh=(1.0d0*cr)+(1.027500d0*cp)
r0hh=(0.720d0*cr)+(0.73590d0*cp)
r0hh=(0.70d0*cr)+(0.73590d0*cp)
end if
C======================================================
C Str
para(1)=a1ch
para(2)=b1ch
para(3)=c1ch
para(4)=alpcb
para(5)=d1cb
para(6)=d3cb
para(7)=r0cb
para(8)=alphh
para(9)=d1hh * Ad1hh
para(10)=d3hh
para(11)=r0hh
para(12)=d1ch
para(13)=d3ch
para(14)=r0ch
C out-of-plane
para(15)=aphi
para(16)=bphi
para(17)=cphi
para(18)=atheta
para(19)=btheta
para(20)=ctheta
para(21)=a3s
para(22)=b3s
para(23)=fd0
para(24)=hd0
C in-plane bending parameters
para(25)=a1s
para(26)=a2s
para(27)=b1s
para(28)=b2s
para(29)=ak
para(30)=kch3
para(31)=aa1
para(32)=aa2
para(33)=aa3
para(34)=aa4
return
END
C end of routine pjp_mod
C**************************************************
SUBROUTINE pmm3(np,p)
C**************************************************
implicit none
C Output Variables
integer np
double precision p(np)
C Local Variables
double precision r0ch,r0cc
double precision ksch,kscc
double precision t0hch,t0cch
double precision t0hcRh,t0ccRh
double precision kthch,ktcch
double precision ksbhch,ksbcch
double precision kbbhch,kbbcch
double precision v1hcch,v2hcch,v3hcch
double precision ksthcch
double precision esph,espc,rvh,rvc,scalech
double precision r0cRh,r0ccR
parameter(r0ch=1.1120d0,r0cc=1.52470d0)
parameter(ksch=4.740d0,kscc=4.490d0)
parameter(t0hch=107.80d0,t0cch=110.70d0)
parameter(t0hcRh=107.60d0,t0ccRh=109.310d0)
parameter(kthch=0.550d0,ktcch=0.590d0)
parameter(ksbhch=0.0d0,ksbcch=0.080d0)
parameter(kbbhch=0.0d0,kbbcch=0.30d0**2)
parameter(v1hcch=0.0d0,v2hcch=0.0d0,v3hcch=0.2380d0)
parameter(ksthcch=0.0590d0)
parameter(espc=0.0270d0,rvc=2.040d0)
parameter(esph=0.020d0 ,rvh=1.620d0)
parameter(scalech=0.9230d0)
parameter(r0cRh=1.1120d0,r0ccR=1.52470d0)
p(1)=r0ch
p(2)=r0cc
p(3)=ksch
p(4)=kscc
p(5)=t0hch
p(6)=t0cch
p(7)=t0hcRh
p(8)=t0ccRh
p(9)=kthch
p(10)=ktcch
p(11)=ksbhch
p(12)=ksbcch
p(13)=kbbhch
p(14)=kbbcch
p(15)=v1hcch
p(16)=v2hcch
p(17)=v3hcch
p(18)=ksthcch
p(19)=espc
p(20)=rvc
p(21)=esph
p(22)=rvh
p(23)=scalech
p(24)=r0cRh
p(25)=r0ccR
return
END
C end of routine pmm3
C**************************************************
SUBROUTINE pjg(np,para)
C**************************************************
implicit none
C I/O variables
integer np
double precision para(np)
C Parameter list
double precision a1ch
double precision b1ch
double precision c1ch
double precision alpcb
double precision d1cb
double precision d3cb
double precision r0cb
double precision alphh
double precision d1hh
double precision d3hh
double precision r0hh
double precision alpch
double precision d1ch
double precision d3ch
double precision r0ch
C
double precision tau
double precision aphi
double precision bphi
double precision cphi
double precision atheta
double precision btheta
double precision ctheta
double precision a3s
double precision b3s
double precision fd0
double precision hd0
C
double precision a1s
double precision a2s
double precision b1s
double precision b2s
double precision ak
double precision kch3
double precision aa1
double precision aa2
double precision aa3
double precision aa4
C
double precision fact1
double precision fact2
parameter(fact1=0.041840d0)
parameter(fact2=6.022045d0)
C streching parameters
parameter (a1ch=1.7130d0)
parameter (b1ch=0.1350d0)
parameter (c1ch=6.6140d0)
parameter (alpcb=1.8530285d0)
parameter (d1cb=26.4090d0*fact1)
parameter (d3cb=20.0630d0*fact1)
parameter (r0cb=1.093970d0)
parameter (alphh=1.94570d0)
parameter (d1hh=109.4580d0*fact1)
parameter (d3hh=39.6640d0*fact1)
parameter (r0hh=0.741910d0)
C parameter (alphch=CALC_AT_RUNTIME)
parameter (d1ch=112.230d0*fact1)
parameter (d3ch=38.8340d0*fact1)
parameter (r0ch=1.093970d0)
C out-of-plane bending parameters
C parameter (tau=CALC_AT_RUNTIME)
parameter (aphi=0.52879030d0)
parameter (bphi=0.40066380d0)
parameter (cphi=1.92099370d0)
parameter (atheta=0.90787140d0)
parameter (btheta=0.35488590d0)
parameter (ctheta=1.89154970d0)
parameter (a3s=0.14191470d0)
parameter (b3s=-0.3068450d0)
parameter (fd0=0.0957500d0*fact2)
parameter (hd0=0.1915000d0*fact2)
C in-plane bending parameters
parameter (a1s=1.53136810d-7)
parameter (a2s=1.01474020d-7)
parameter (b1s=-4.6696246d0)
parameter (b2s=-12.363798d0)
parameter (ak=0.1260d0*fact2)
parameter (kch3=0.40770d0*fact2)
parameter (aa1=3.2139520d0)
parameter (aa2=1.5999630d0)
parameter (aa3=2.1659530d0)
parameter (aa4=11.5699770d0)
C Str
para(1)=a1ch
para(2)=b1ch
para(3)=c1ch
para(4)=alpcb
para(5)=d1cb
para(6)=d3cb
para(7)=r0cb
para(8)=alphh
para(9)=d1hh
para(10)=d3hh
para(11)=r0hh
para(12)=d1ch
para(13)=d3ch
para(14)=r0ch
C out-of-plane
para(15)=aphi
para(16)=bphi
para(17)=cphi
para(18)=atheta
para(19)=btheta
para(20)=ctheta
para(21)=a3s
para(22)=b3s
para(23)=fd0
para(24)=hd0
C in-plane bending parameters
para(25)=a1s
para(26)=a2s
para(27)=b1s
para(28)=b2s
para(29)=ak
para(30)=kch3
para(31)=aa1
para(32)=aa2
para(33)=aa3
para(34)=aa4
return
END
C end of routine pjp
C**************************************************
SUBROUTINE ethane(np,para,rxncrd,
1 C1,H2,H3,H4,C5,H6,H7,H8,Vmm3,etotalmm)
C**************************************************
implicit none
C Input variables............
integer np
double precision para(np)
double precision rxncrd
double precision C1(3)
double precision H2(3)
double precision H3(3)
double precision H4(3)
double precision C5(3)
double precision H6(3)
double precision H7(3)
double precision H8(3)
C Output variables............
double precision Vmm3
double precision estr
double precision ebend
double precision estrbnd
double precision ebndbnd
double precision etor
double precision estrtor
double precision evdwaal
double precision etotalmm
C parameters:
C Angles in Deg.
C Dist in Ang.
double precision r0ch,r0cc
double precision ksch,kscc
double precision t0hch,t0cch
double precision t0hcRh,t0ccRh
double precision kthch,ktcch
double precision ksbhch,ksbcch
double precision kbbhch,kbbcch
double precision v1hcch,v2hcch,v3hcch
double precision ksthcch
double precision esph,espc,rvh,rvc,scalech
C Func called:
double precision xdist
double precision xangle
double precision xtorsion
C Local parameters:
integer IOUT
logical LREACT
logical LRADICAL
logical LSWITCH
logical LJG
logical LDEBUGMM
double precision PI
parameter(IOUT=6)
parameter(LREACT=.FALSE.)
parameter(LRADICAL=.FALSE.)
parameter(LSWITCH=.TRUE.)
parameter(LJG=.TRUE.)
parameter(LDEBUGMM=.FALSE.)
parameter(PI=3.1415926540d0)
C Stretch varaibles
double precision rch(6),rcc
double precision esch,escc
C Bend varaibles
double precision thch(6),tcch(6)
double precision ebhch,ebcch
C Stretch-Bend varaibles
double precision esbcch
C Bend-Bend varaibles
double precision ebbhch,ebbcch
C Torsional variables
double precision phcch(9)
double precision ethcch
C Stretch-xtorsion variables
double precision esthcch
C van der Waal varaibles
double precision sH2(3)
double precision sH3(3)
double precision sH4(3)
double precision sH5(3)
double precision sH6(3)
double precision sH7(3)
double precision sH8(3)
double precision rvdwhh(9)
double precision evdwhh
C energy compponents
double precision astr(7)
double precision abhch(6)
double precision abcch(6)
double precision asbcch(6)
double precision abbhch(6)
double precision abbcch(6)
double precision athcch(9)
double precision asthcch(9)
double precision avdwhh(9)
double precision tstr(7)
double precision tbhch(6)
double precision tbcch(6)
double precision tsbcch(6)
double precision tbbhch(6)
double precision tbbcch(6)
double precision tthcch(9)
double precision tsthcch(9)
double precision tvdwhh(9)
C Switching func
double precision t1
double precision t2
double precision scale
double precision sw1(3)
double precision sw2
double precision swt1(3)
double precision swt2
double precision r0cRh
double precision r0ccR
double precision r0chSW
double precision r0ccSW
double precision t0hchSW
double precision t0cchSW
parameter(t1=22.0d0)
parameter(t2=1.354030d0)