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egrad_h3.f
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egrad_h3.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.
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
subroutine egrad_h3(q,Natoms,Nbeads,V,dVdq,info)
integer, intent(in) :: Natoms
integer, intent(in) :: Nbeads
double precision, intent(in) :: q(3,Natoms,Nbeads)
double precision, intent(out) :: V(Nbeads)
double precision, intent(out) :: dVdq(3,Natoms,Nbeads)
double precision :: R(3), dVdr(3)
double precision :: xAB, yAB, zAB, rAB
double precision :: xAC, yAC, zAC, rAC
double precision :: xBC, yBC, zBC, rBC
integer k, info
info = 0
do k = 1, Nbeads
xAB = q(1,2,k) - q(1,1,k)
yAB = q(2,2,k) - q(2,1,k)
zAB = q(3,2,k) - q(3,1,k)
rAB = sqrt(xAB * xAB + yAB * yAB + zAB * zAB)
R(1) = rAB
xAC = q(1,1,k) - q(1,3,k)
yAC = q(2,1,k) - q(2,3,k)
zAC = q(3,1,k) - q(3,3,k)
rAC = sqrt(xAC * xAC + yAC * yAC + zAC * zAC)
R(2) = rAC
xBC = q(1,3,k) - q(1,2,k)
yBC = q(2,3,k) - q(2,2,k)
zBC = q(3,3,k) - q(3,2,k)
rBC = sqrt(xBC * xBC + yBC * yBC + zBC * zBC)
R(3) = rBC
call pote(R, V(k), dVdr)
dVdq(1,1,k) = dVdr(2) * xAC / rAC - dVdr(1) * xAB / rAB
dVdq(2,1,k) = dVdr(2) * yAC / rAC - dVdr(1) * yAB / rAB
dVdq(3,1,k) = dVdr(2) * zAC / rAC - dVdr(1) * zAB / rAB
dVdq(1,2,k) = dVdr(1) * xAB / rAB - dVdr(3) * xBC / rBC
dVdq(2,2,k) = dVdr(1) * yAB / rAB - dVdr(3) * yBC / rBC
dVdq(3,2,k) = dVdr(1) * zAB / rAB - dVdr(3) * zBC / rBC
dVdq(1,3,k) = dVdr(3) * xBC / rBC - dVdr(2) * xAC / rAC
dVdq(2,3,k) = dVdr(3) * yBC / rBC - dVdr(2) * yAC / rAC
dVdq(3,3,k) = dVdr(3) * zBC / rBC - dVdr(2) * zAC / rAC
end do
end subroutine egrad_h3
SUBROUTINE pote (R,pe,dpe)
C *************************
C * B K M P 2 P E S * Implemented in carlon by L.B.
C *************************
C
C CALCULATE TOTAL H3 POTENTIAL FROM ALL OF ITS PARTS
C IF (ID.GT.0) ALSO CALCULATE THE DV/DR DERIVATIVES
C ALL DISTANCES ARE IN BOHRS AND ALL ENERGIES ARE IN HARTREES
C
C FOR A DISCUSSION OF THIS SURFACE, SEE:
C A.I.BOOTHROYD, W.J.KEOGH, P.G.MARTIN, M.R.PETERSON
C JOURNAL OF CHEMICAL PHYSICS 95 PP4343-4359 (SEPT15/91)
C AND JCP 104 PP 7139-7152 (MAY8/96)
C
C NOTE: THIS FILE CONTAINS PARAMETERS FOR A SURFACE REFITTED
C ON JUNE21/95 TO A SET OF SEVERAL THOUSAND AB INITIO
C POINTS. THE '706' SURFACE PARAMETERS HAVE BEEN
C COMMENTED OUT. THE ROUTINE NAMES HAVE BEEN MODIFIED
C SLIGHTLY (USUALLY A '95' APPENDED) SO THAT A PROGRAMME
C COULD EASILY CALL AND COMPARE BOTH OF OUR SURFACES.
C
C NOTE: THE SURFACE PARAMETER VALUES AS PUBLISHED LEAD TO AN
C ANOMOLOUSLY DEEP VAN DER WAALS WELL FOR A VERY COMPACT
C H2 MOLECULE (SAY R=0.8). AFTER THAT PAPER WAS SUBMITTED,
C THIS PROBLEM WAS FIXED AND THE CORRECTED CBEND COEFFICIENTS
C ARE USED IN THIS VERSION OF THE SURFACE (VERSION 706).
C THE OLD COEFFICIENTS ARE STILL IN SUBR.VBCB BUT HAVE BEEN
C COMMENTED OUT.
C
C ANY QUESTIONS/PROBLEMS/COMMENTS CONCERNING THIS PROGRAMME CAN BE
C ADDRESSED TO : [email protected]
C (IF NECESSARY, VIA [email protected] [email protected]
C
C VERSION:
C APR12/95 ... PARAMETERS FOR SURFACE850308 ADDED
C JUL27/91 ... SURF706D.OUT CBEND VALUES PUT IN
C----------------------------------------------------------------------
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
dimension R(3),DPE(3)
c DIMENSION R(3)
DIMENSION DVLON(3),DVAS(3),DVBNDA(3),DVBNDB(3),
. DCAL(3), DCAS(3),DCBNDA(3),DCBNDB(3)
DIMENSION VB(2,25),CB(2,25)
C DIMENSION VBP(2,25),CBP(2,25)
C DIMENSION DB1A(3),DB1B(3)
DIMENSION DT(3),T(3)
C DIMENSION DB2(3),DB3(6),EXPASS(4)
IPR = 0
cC
c R(1)=RAB
c R(2)=RBC
c R(3)=RAC
c print*,r(1),r(2),r(3),rab,rbc,rac
C
c print*,r(1),r(2),r(3)
CALL CHGEOM(R,IVALID)
IF(IVALID.LT.1)THEN
VTOT = 99.0
DVTOT1 = 0.D0
DVTOT2 = 0.D0
DVTOT3 = 0.D0
WRITE(6,6999) VTOT,DVTOT1,DVTOT2,DVTOT3
RETURN
END IF
6999 FORMAT('INVALID GEOMETRY, V,DV=',4F8.2)
C
C
C ZERO EVERYTHING TO AVOID ANY 'FUNNY' VALUES:
VLON = 0.D0
VAS = 0.D0
VBNDA = 0.D0
VBNDB = 0.D0
CAL = 0.D0
CAS = 0.D0
CBNDA = 0.D0
CBNDB = 0.D0
DO I=1,3
DVLON(I) = 0.D0
DVAS(I) = 0.D0
DVBNDA(I)= 0.D0
DVBNDB(I)= 0.D0
DCAL(I) = 0.D0
DCAS(I) = 0.D0
DCBNDA(I)= 0.D0
DCBNDB(I)= 0.D0
END DO
C ZERO THE VB AND CB ARRAYS (USED ONLY FOR NUMERICAL DERIVATIVES)
DO I=1,25
VB(1,I) = 0.D0
VB(2,I) = 0.D0
CB(1,I) = 0.D0
CB(2,I) = 0.D0
END DO
CALL H3LOND95( R, VLON, DVLON )
CALL VASCAL95( R, VAS, DVAS )
C NOW DO ANY CORRECTIONS REQUIRED FOR COMPACT GEOMETRIES:
CALL COMPAC95(R,ICOMPC,T,DT)
C OCT.3/90 COMPACT ROUTINES ONLY CALLED FOR COMPACT GEOMETRIES:
IF(ICOMPC.GE.1)THEN
CALL CSYM95 ( R, CAL, DCAL )
CALL CASYM95 ( R, CAS, DCAS, 1 ,T,DT)
END IF
CALL VBCB95(R,ICOMPC,T,DT,IPR,
. VBNDA,VBNDB,DVBNDA,DVBNDB,
. CBNDA,CBNDB,DCBNDA,DCBNDB)
C ADD UP THE VARIOUS PARTS OF THE POTENTIAL:
VTOT = VLON + VAS + VBNDA + VBNDB + CAL + CAS + CBNDA + CBNDB
VTOT=VTOT
PE=VTOT
C ADD UP THE VARIOUS PARTS OF THE DERIVATIVE:
DVTOT1 = DVLON(1) + DVAS(1) + DVBNDA(1) + DVBNDB(1)
. + DCAL(1) + DCAS(1) + DCBNDA(1) + DCBNDB(1)
DVTOT2 = DVLON(2) + DVAS(2) + DVBNDA(2) + DVBNDB(2)
. + DCAL(2) + DCAS(2) + DCBNDA(2) + DCBNDB(2)
DVTOT3 = DVLON(3) + DVAS(3) + DVBNDA(3) + DVBNDB(3)
. + DCAL(3) + DCAS(3) + DCBNDA(3) + DCBNDB(3)
DPE(1)=DVTOT1
DPE(2)=DVTOT2
DPE(3)=DVTOT3
C
IF(IPR.GT.0) THEN
WRITE(7,*)
WRITE(7,*) 'H3TOT ENTER --------------------------------'
WRITE(7,7000) R,ICOMPC,VTOT,
. VLON,VAS,CAL,CAS,VBNDA,VBNDB,CBNDA,CBNDB
IF(IPR.GT.1)THEN
WRITE(7,7100) DVTOT1,DVTOT2,DVTOT3,
1 DVLON,DVAS,DVBNDA,DVBNDB,
. DCAL,DCAS,DCBNDA,DCBNDB
END IF
WRITE(7,7400) (VB(1,I),I=1,5),(VB(2,I),I=1,5)
WRITE(7,7500) (CB(1,I),I=1,9),(CB(2,I),I=1,9)
WRITE(7,7999) VBNDA,VBNDB,CBNDA,CBNDB,
. DVBNDA,DVBNDB,DCBNDA,DCBNDB
WRITE(7,*) 'EXITING SUBR.H3TOT'
WRITE(7,*) 'H3TOT EXIT ---------------------------------'
END IF
RETURN
7400 FORMAT('VBA VALUES: ',5(1X,G12.6),/,'VBB VALUES: ',5(1X,G12.6))
7500 FORMAT('CBA VALUES: ',3(1X,F16.8),/,
. ' ',3(1X,F16.8),/,
. ' ',3(1X,F16.8),/,
. 'CBB VALUES: ',3(1X,F16.8),/,
. ' ',3(1X,F16.8),/,
. ' ',3(1X,F16.8))
7000 FORMAT(5X,' R =',3(1X,F16.10),' ICOMPAC = ',I1,/,
. 5X,'VTOT = ',F18.12,/,
. 5X,'VLON = ',F18.12,' VAS = ',G18.12,/,
. 5X,'CAL = ',G18.12,' CAS = ',G18.12,/,
. 5X,'VBNDA = ',G18.12,' VBNDB = ',G18.12,/,
. 5X,'CBNDA = ',G18.12,' CBNDB = ',G18.12)
7100 FORMAT(' DVTOT = ',3(1X,G18.12),/,
. ' DVLON = ',3(1X,G18.12),/,
. ' DVAS = ',3(1X,G18.12),/,
. ' DVBNDA = ',3(1X,G18.12),/,
. ' DVBNDB = ',3(1X,G18.12),/,
. ' DCAL = ',3(1X,G18.12),/,
. ' DCAS = ',3(1X,G18.12),/,
. ' DCBNDA = ',3(1X,G18.12),/,
. ' DCBNDB = ',3(1X,G18.12))
7750 FORMAT(3(1X,G16.10))
7751 FORMAT(/,3(1X,G16.10))
7999 FORMAT(' VBNDA VBNDB CBNDA CBNDB ',/,
. 4(E12.6,2X),/,
. 'DVBNDA: ',3(E16.10,1X),/,
. 'DVBNDB: ',3(E16.10,1X),/,
. 'DCBNDA: ',3(E16.10,1X),/,
. 'DCBNDB: ',3(E16.10,1X))
END
C
SUBROUTINE TRIPLET95(R,E3,ID)
C--------------------------------------------------------------------
C APR12/95 SURFACE950308 VALUES ADDED
C OCT04/90 SURFACE626 VALUES ADDED
C H2 TRIPLET CURVE AND DERIVATIVES:
C CALCULATES TRIPLET POTENTIAL AND FIRST DERIVATIVE
C USES TRUHLAR HOROWITZ EQUATION WITH OUR EXTENSION
C USES THE JOHNSON CORRECTION AT SHORT DISTANCES (R < RR)
C IF R .GE. RR USE MODIFIED T/H TRIPLET EQUATION
C IF R .LE. RL USE THE JOHNSON CORRECTION
C IN BETWEEN USE THE TRANSITION EQUATION
C--------------------------------------------------------------------
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
DIMENSION E3(3),E1(3)
PARAMETER( RL=0.95D0, RR=1.15D0 )
PARAMETER( Z1=1.D0, Z2=2.D0, Z4=4.D0)
C TRIPLET AND JOHNSON VALUES MAR08/95
C PARAMETER(
C . A1= -0.0460730469,A2=-16.3948753611,A3=-27.6026451962,
C . A4= 2.0383359014,A5= -6.8887433326,A6= 1.6216005938,
C . C1= -0.4110341110310669,C2= -0.0767398928636804,
C . C3= 0.4302169435606523)
C TRIPLET VALUES JUN21
PARAMETER(
. A1= -0.0298546962,A2=-23.9604445036,A3=-42.5185569474,
. A4= 2.0382390988,A5=-11.5214861455,A6= 1.5309487826,
. C1= -0.4106358351531854,C2= -0.0770355790707090,
. C3= 0.4303193846943223) !JUN21 FIT
C TRIPLET AND JOHNSON VALUES FROM FIT621:
C PARAMETER(A1=-0.0253496194,A2=-29.2302126444,
C . A3=-50.7225015503,A4= 2.0452676876 ,
C . A5=-12.2408908509,A6= 1.6733157383 )
C PARAMETER( C1=-0.4170298146519658,
C . C2=-0.0746027774843370,C3= 0.4297899952237434 )
C SURFACE PARAMETERS FROM FIT601.OUT
C PARAMETER(A1=-0.66129429,A2=-1.99434198,A3=-2.37604328,
C . A4= 2.08107802,A5=-0.0313032510,A6=3.76546699,
C . C1=-0.4222590135447196,C2=-0.0731117796738824,
C . C3= 0.4295918082189010 )
IPR = 0
E3(3) = 0.D0
IF(R.GE.RR )THEN
C MODIFIED TRUHLAR/HOROWITZ TRIPLET EQUATION:
EXDR = DEXP( -A4*R )
RSQ = R*R
RA6 = R**(-A6)
E3(1) = A1* ( A2 + R + A3*RSQ + A5*RA6 )*EXDR
C FIRST DERIVATIVE OF TRIPLET CURVE:
RA61 = R**(-A6-Z1)
E3(2) = A1*EXDR*
. ( Z1 -A2*A4 +(Z2*A3-A4)*R -A3*A4*RSQ -A5*A6*RA61 -A4*A5*RA6 )
END IF
IF(R.LT.RR )THEN
DR = R- RL
CALL VH2OPT95(R,E1,2)
IF( R.LE.RL ) THEN
C JOHNSON TRIPLET EQUATION:
E3(1) = E1(1) + C2*DR + C3
E3(2) = E1(2) + C2
ELSE
C TRANSITION EQUATION:
E3(1) = E1(1) + C1*DR*DR*DR + C2*DR + C3
E3(2) = E1(2) + 3.D0*C1*DR*DR + C2
END IF
END IF
IF(IPR.GT.0) WRITE(7,7100) E3
7100 FORMAT(' TRIPLET: E3 = ',3(1X,F12.8))
RETURN
END
C
C
SUBROUTINE VH2OPT95(R,E,IDERIV)
C-----------------------------------------------------------------
C JUL09/90 ... SUPER DUPER SPEEDY VERSION
C SELF-CONTAINED VERSION OF SCHWENKE'S H2 POTENTIAL
C ALL DISTANCES IN BOHRS AND ALL ENERGIES IN HARTREES
C (1ST DERIV ADDED ON MAY 2 1989; 2ND DERIV ON MAY 28 1989)
C-----------------------------------------------------------------
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
DIMENSION E(3)
PARAMETER(A0=0.03537359271649620, A1= 2.013977588700072 ,
. A2= -2.827452449964767 , A3= 2.713257715593500 ,
. A4= -2.792039234205731 , A5= 2.166542078766724 ,
. A6= -1.272679684173909 , A7= 0.5630423099212294 ,
. A8= -0.1879397372273814 , A9= 0.04719891893374140 ,
. A10= -0.008851622656489644 , A11= 0.001224998776243630 ,
. A12= -1.227820520228028D-04 , A13= 8.638783190083473D-06,
. A14= -4.036967926499151D-07 , A15= 1.123286608335365D-08,
. A16= -1.406619156782167D-10 )
PARAMETER( R0=3.5284882D0, DD=0.160979391D0,
. C6=6.499027D0, C8=124.3991D0, C10=3285.828D0)
C EDISS = 0.174445D0
E(1) = -999.D0
E(2) = -999.D0
E(3) = -999.D0
R2 = R *R
R3 = R2 *R
R4 = R3 *R
R5 = R4 *R
R6 = R5 *R
R7 = R6 *R
R8 = R7 *R
R9 = R8 *R
R10 = R9 *R
R11 = R10*R
R12 = R11*R
R13 = R12*R
R14 = R13*R
R15 = R14*R
R02 = R0*R0
R04 = R02*R02
R06 = R04*R02
RR2 = R2 + R02
RR4 = R4 + R04
RR6 = R6 + R06
RR25 = RR2*RR2*RR2*RR2*RR2
C GENERAL TERM: A(I)*R(I-1), I=0,16
ALPHAR = A0/R + A1
. + A2 *R + A3 *R2 + A4 *R3 + A5 *R4 + A6 *R5
. + A7 *R6 + A8 *R7 + A9 *R8 + A10*R9 + A11*R10
. + A12*R11 + A13*R12 + A14*R13 + A15*R14 + A16*R15
EXALPH = DEXP(ALPHAR)
VSR = DD*(EXALPH-1.D0)*(EXALPH-1.D0) - DD
VLR = -C6/RR6 -C8/(RR4*RR4) -C10/RR25
E(1)= VSR + VLR
C
C CALCULATE FIRST DERIVATIVE IF REQUIRED:
IF(IDERIV.GE.1)THEN
R3 = R2*R
R5 = R4*R
RR26 = RR25*RR2
RR43 = RR4*RR4*RR4
C GENERAL TERM: (I-1)*A(I)*R**(I-2) , I=0,16
DALPHR = -A0/R2 + A2 + 2.D0*A3*R
. + 3.D0 *A4 *R2 + 4.D0 *A5 *R3 + 5.D0 *A6 *R4
. + 6.D0 *A7 *R5 + 7.D0 *A8 *R6 + 8.D0 *A9 *R7
. + 9.D0 *A10*R8 + 10.D0 *A11*R9 + 11.D0 *A12*R10
. + 12.D0 *A13*R11 + 13.D0 *A14*R12 + 14.D0 *A15*R13
. + 15.D0 *A16*R14
DVSR = 2.D0 *DD *(EXALPH-1.D0) *EXALPH *DALPHR
DVLR = 6.D0*C6*R5 / (RR6*RR6)
. + 8.D0*C8*R3 / RR43 + 10.D0*C10*R / RR26
E(2) = DVSR + DVLR
END IF
C
C CALCULATE SECOND DERIVATIVE IF REQUIRED:
IF(IDERIV.GE.2)THEN
R10 = R6*R4
RR27 = RR26*RR2
RR44 = RR43*RR4
RR62 = RR6*RR6
RR63 = RR62*RR6
C GENERAL TERM: (I-1)*(I-2)*A(I)*R**(I-3), I=0,16
DDALPH = 2.D0*A0/R3 + 2.D0*A3 + 6.D0*A4 *R
. + 12.D0*A5 *R2 + 20.D0*A6 *R3 + 30.D0*A7 *R4
. + 42.D0*A8 *R5 + 56.D0*A9 *R6 + 72.D0*A10*R7
. + 90.D0*A11*R8 +110.D0*A12*R9 +132.D0*A13*R10
. +156.D0*A14*R11 +182.D0*A15*R12 +210.D0*A16*R13
DDVSR = 2.D0 *DD *EXALPH
. *( (2.D0*EXALPH-1.D0)*DALPHR*DALPHR + (EXALPH-1.D0)*DDALPH )
DDVLR =- 72.D0* C6 *R10 / RR63 -96.D0 *C8 *R6 / RR44
. -120.D0*C10 *R2 / RR27 +30.D0 *C6 *R4 / RR62
. + 24.D0* C8 *R2 / RR43 +10.D0 *C10 / RR26
E(3) = DDVSR + DDVLR
END IF
RETURN
END
C
SUBROUTINE H3LOND95(R,VLON,DVLON)
C----------------------------------------------------------------------
C VERSION OF MAY 12/90 ... DERIVATIVES CORRECTED (0.5 CHANGED TO 0.25)
C CALCULATES THE H3 LONDON TERMS AND DERIVATIVES
C MODIFIED OCT 7/89 TO INCLUDE EPS**2 TERM WHICH ROUNDS OFF THE
C CUSP IN THE H3 POTENTIAL WHICH OCCURS AT EQUILATERAL TRIANGLE
C CONFIGURATIONS
C----------------------------------------------------------------------
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
REAL*8 Q(3),J(3),JT
DIMENSION R(3),E1(3),E3(3),ESING(3),ETRIP(3),DVLON(3)
DIMENSION DE1(3),DE3(3)
C DIMENSION DJ1(3),DJ2(3),DJ3(3)
PARAMETER( HALF=0.5D0, TWO=2.D0 , EPS2=1.D-12 )
IPR = 0
DO I=1,3
CALL VH2OPT95(R(I),ESING,2)
E1(I) = ESING(1)
DE1(I) = ESING(2)
CALL TRIPLET95(R(I),ETRIP,2)
IF(IPR.GT.0) WRITE(7,7400) I,ESING,ETRIP
E3(I) = ETRIP(1)
DE3(I) = ETRIP(2)
Q(I) = HALF*(E1(I) + E3(I))
J(I) = HALF*(E1(I) - E3(I))
END DO
SUMQ = Q(1) + Q(2) + Q(3)
SUMJ = DABS( J(2)-J(1) )**2
. + DABS( J(3)-J(2) )**2
. + DABS( J(3)-J(1) )**2
JT = HALF*SUMJ + EPS2
ROOTJT = DSQRT(JT)
VLON = SUMQ - ROOTJT
IF(IPR.GT.0) THEN
WRITE(7,7410) SUMQ,SUMJ
WRITE(7,7420) VLON,ROOTJT
END IF
C CALCULATE THE DERIVATIVES WITH RESPECT TO R(I):
DVLON(1) = HALF*(DE1(1)+DE3(1))
. - 0.25D0*(TWO*J(1)-J(2)-J(3))*(DE1(1)-DE3(1))/ROOTJT
DVLON(2) = HALF*(DE1(2)+DE3(2))
. - 0.25D0*(TWO*J(2)-J(3)-J(1))*(DE1(2)-DE3(2))/ROOTJT
DVLON(3) = HALF*(DE1(3)+DE3(3))
. - 0.25D0*(TWO*J(3)-J(1)-J(2))*(DE1(3)-DE3(3))/ROOTJT
IF(IPR.GT.0) THEN
WRITE(7,7000) R,E1,E3,VLON
WRITE(7,7100) Q,J
WRITE(7,7200) DVLON
END IF
7000 FORMAT(' R = ',3(1X,F12.6),/,
. ' E1 = ',3(1X,F12.8),/,
. ' E3 = ',3(1X,F12.8),/,
. ' VLON = ',1X,F12.8)
7100 FORMAT(13X,'Q = ',3(1X,E12.6),/,13X,'J = ',3(1X,E12.6))
7200 FORMAT(' DVLON = ',3(1X,G12.6))
7400 FORMAT('FROM SUBR.LONDON: ',/,
. ' USING R',I1,': ESINGLET=',3(1X,F12.8),/,
. ' ',1X,' ETRIPLET=',3(1X,F12.8))
7410 FORMAT(' SUMQ = ',G12.6,' SUMJ = ',G12.6)
7420 FORMAT(' VLON = ',F12.8,' ROOTJT = ',G12.6)
RETURN
END
C
SUBROUTINE VASCAL95(RPASS,VAS,DVAS)
C------------------------------------------------------------------
C VERSION OF APR12/95 950308 VALUES
C VERSION OF OCT11/90 FIT632C.OUT VALUES
C VERSION OF OCT5/90 SURF626 VALUES
C CALCULATE THE ASYMMETRIC CORRECTION TERM AND ITS DERIVATIVES
C SEE EQUATIONS [14] TO [16] OF TRUHLAR/HOROWITZ 1978 PAPER
C------------------------------------------------------------------
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
DIMENSION DVAS(3),DA(3),DS(3),RPASS(3)
C VASYM VALUES JUN21
PARAMETER(
. AA1=0.3788951192E-02, AA2=0.1478100901E-02,
. AA3=-.1848513849E-03, AA4=0.9230803609E-05,
. AA5=-.1293180255E-06, AA6=0.5237179303E+00,
. AA7=-.1112326215E-02) !JUN21 FIT
C--- VASYM VALUES MAR08.95
C PARAMETER(
C . AA1=0.3759731624E-02, AA2=0.1476254095E-02,
C . AA3=-.1866759453E-03, AA4=0.9218646237E-05,
C . AA5=-.1287906069E-06, AA6=0.5201790843E+00,
C . AA7=-.1062909514E-02)
C--- VASYM VALUES FROM FIT632C ----------------------
C PARAMETER(
C . AA1=0.3438222224E-02,AA2=0.1398145763E-02,
C . AA3=-.1923999449E-03,AA4=0.9712737075E-05,
C . AA5=-.1263794562E-06,AA6=0.5181432712E+00,
C . AA7=-.9487002995E-03 )
IPR = 0
R1 = RPASS(1)
R2 = RPASS(2)
R3 = RPASS(3)
R = R1 + R2 + R3
RSQ = R*R
RCU = RSQ*R
C CALCULATE THE VAS TERM FIRST (EQ.14 OF TRUHLAR/HOROWITZ)
CALL ACALC95(R1,R2,R3,A,DA)
A2 = A *A
A3 = A2*A
A4 = A3*A
A5 = A4*A
EXP1 = DEXP(-AA1*RCU)
EXP6 = DEXP(-AA6*R)
S = AA2*A2 + AA3*A3 + AA4*A4 + AA5*A5
VAS = S*EXP1 + AA7*A2 *EXP6 / R
DS(1) = ( 2.D0*AA2*A +3.D0*AA3*A2
. +4.D0*AA4*A3 +5.D0*AA5*A4) * DA(1)
DVAS(1) = -3.D0*AA1*RSQ*S*EXP1 + DS(1)*EXP1
. -AA7*A2*EXP6/RSQ + 2.D0*AA7*A*DA(1)*EXP6/R
. -AA6*AA7*A2*EXP6/R
DS(2) = ( 2.D0*AA2*A +3.D0*AA3*A2
. +4.D0*AA4*A3 +5.D0*AA5*A4) * DA(2)
DVAS(2) = -3.D0*AA1*RSQ*S*EXP1 + DS(2)*EXP1
. -AA7*A2*EXP6/RSQ + 2.D0*AA7*A*DA(2)*EXP6/R
. -AA6*AA7*A2*EXP6/R
DS(3) = ( 2.D0*AA2*A +3.D0*AA3*A2
. +4.D0*AA4*A3 +5.D0*AA5*A4) * DA(3)
DVAS(3) = -3.D0*AA1*RSQ*S*EXP1 + DS(3)*EXP1
. -AA7*A2*EXP6/RSQ + 2.D0*AA7*A*DA(3)*EXP6/R
. -AA6*AA7*A2*EXP6/R
IF(IPR.GT.0) WRITE(7,7100) VAS,DS,DVAS
7100 FORMAT(' FROM SUBR.VASCAL: VAS = ', 1X,G12.6, /,
. ' DS = ',3(1X,G12.6),/,
. ' DVAS = ',3(1X,G12.6))
RETURN
END
C
SUBROUTINE ACALC95(R1,R2,R3,A,DA)
C---------------------------------------------------------------------
C VERSION OF MAY 1, 1990
C BASED ON EQUATIONS FROM NOTES DATE APRIL 4, 1990
C CALCULATE THE A VALUE AND ITS DERIVATIVES
C A = DABS[ (R1-R2)*(R2-R3)*(R3-R1) ]
C---------------------------------------------------------------------
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
DIMENSION DA(3)
IPR = 0
A = (R1-R2)*(R2-R3)*(R3-R1)
DA(1) = ( -2.D0*R1 + R2 + R3 )*(R2-R3)
DA(2) = ( -2.D0*R2 + R3 + R1 )*(R3-R1)
DA(3) = ( -2.D0*R3 + R1 + R2 )*(R1-R2)
IF(A.LT.0.D0)THEN
A = -A
DA(1) = -DA(1)
DA(2) = -DA(2)
DA(3) = -DA(3)
END IF
IF(IPR.GT.0) WRITE(7,7100) A,DA
7100 FORMAT('ACALC ENTER ---------------------------------------',/,
. ' A = ',F15.10,' DA = ',3(1X,G12.6),/,
. 'ACALC EXIT ----------------------------------------')
RETURN
END
C
SUBROUTINE COMPAC95(R,ICOMPC,T,DT)
C---------------------------------------------------------------
C VERSION OF MAY 14/90 ... CALCULATES T AND DT VALUES ALSO
C DECIDE WHETHER OR NOT THIS PARTICULAR GEOMETRY IS COMPACT,
C THAT IS, ARE ANY OF THE THREE DISTANCES SMALLER THAN THE
C RR VALUE FROM THE JOHNSON CORRECTION.
C-----------------------------------------------------------------
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
DIMENSION R(3),T(3),DT(3)
PARAMETER( RR = 1.15D0, RP = 1.25D0 )
C FIRST SEE IF THIS IS A COMPACT GEOMETRY:
DO I=1,3
T(I) = 0.D0
DT(I)= 0.D0
END DO
ICOMPC = 0
IF(R(1).LT.RR) ICOMPC = ICOMPC + 1
IF(R(2).LT.RR) ICOMPC = ICOMPC + 1
IF(R(3).LT.RR) ICOMPC = ICOMPC + 1
IF(ICOMPC.EQ.0) RETURN
C CALCULATE THE T(I) VALUES:
DO I=1,3
IF(R(I).LT.RR) THEN
TOP = RR-R(I)
BOT = RP-R(I)
TOP2 = TOP * TOP
TOP3 = TOP2 * TOP
BOT2 = BOT * BOT
T(I) = TOP3/BOT
DT(I) = -3.D0*TOP2/BOT + TOP3/BOT2
END IF
END DO
RETURN
END
C
SUBROUTINE CASYM95( R,CAS,DCAS,ID,T,DT )
C---------------------------------------------------------------
C APR12/95 ... SURFACE950308 PARAMETERS ADDED
C VERSION OF SEPT14/90
C THE COMPACT ASYMMETRIC CORRECTION TERM AND DERIVATIVES
C---------------------------------------------------------------
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
DIMENSION R(3),T(3)
DIMENSION DPR(3),DT(3),DSUMT(3),DTERM1(3),DETERM(3),DSERIES(3),
. DCAS(3),DA(3)
C CASYM VALUES JUN21
PARAMETER(
. U1=0.2210243144E+00, U2=0.4367417579E+00, U3=0.6994985432E-02,
. U4=0.1491096501E+01, U5=0.1602896673E+01, U6=-.2821747323E+01,
. U7=0.4948310833E+00, U8=-.3540394679E-01, U9=-.3305809954E+01,
.U10=0.3644382172E+01,U11=-.9997570970E+00,U12=0.7989919534E-01,
.U13=-.1075807322E-02) !JUN21 FIT
C---- CASYM VALUES MAR08.95
C PARAMETER(
C . U1=0.5120831287E+00, U2=0.1002277242E+01, U3=0.6850007419E-02,
C . U4=-.2038751706E+01, U5=0.7027811909E+01, U6=-.4881767278E+01,
C . U7=0.8801769106E+00, U8=-.6296419648E-01, U9=-.8125516783E+01,
C .U10=0.6073964424E+01,U11=-.1451402523E+01,U12=0.1165084183E+00,
C .U13=-.1176579871E-02)
C---- CASYM VALUES FROM FIT633A
C PARAMETER(
C . U1=0.1537481166E+00, U2=0.2745950036E+00, U3=0.7501206780E-02,
C . U4=0.3119136023E+01, U5=0.9969170798E+00, U6=-.3373682823E+01,
C . U7=0.6807215913E+00, U8=-.4920325491E-01, U9=-.3919467989E+01,
C .U10=0.5085532326E+01,U11=-.1415264778E+01,U12=0.1138681785E+00,
C .U13=-.1525367566E-02)
IPR = 0
CAS = 0.D0
DCAS(1) = 0.D0
DCAS(2) = 0.D0
DCAS(3) = 0.D0
CALL ACALC95(R(1),R(2),R(3),A,DA)
A2 = A*A
C IF(A.EQ.0.D0) RETURN
SUMT = T(1) + T(2) + T(3)
SR = R(1) + R(2) + R(3)
PR = R(1) * R(2) * R(3)
SR2 = SR*SR
SR3 = SR2*SR
PR2 = PR*PR
PR3 = PR2*PR
C WRITE OUT THE SERIES EXPLICITLY:
SERIES = 1.D0 + U4/PR2 + U5/PR + U6 + U7*PR + U8*PR2
. + A*(U9/PR2 + U10/PR + U11 + U12*PR + U13*PR2)
TERM1 = U1/PR**U2
ETERM = DEXP(-U3*SR3)
CAS = SUMT * A2 * TERM1 * SERIES * ETERM
IF(IPR.GT.0) THEN
WRITE(7,*)
WRITE(7,*) 'CASYM: ------------------'
WRITE(7,*) ' T(I) = ',T
WRITE(7,*) 'DT(I) = ',DT
WRITE(7,*) ' ID = ',ID
WRITE(7,7400) SERIES,TERM1,ETERM,CAS
WRITE(7,*) ' CAS = ',CAS
END IF
IF(ID.GT.0)THEN
DPR(1) = R(2)*R(3)
DPR(2) = R(3)*R(1)
DPR(3) = R(1)*R(2)
DO I=1,3
DSUMT(I) = DT(I)
DTERM1(I)= -1.D0*U1*U2*PR**(-U2-1.D0)*DPR(I)
DETERM(I)= ETERM *(-3.D0*U3*SR2)
DSERIES(I)=
. DPR(I)*( -2.D0*U4/PR3 -U5/PR2 +U7 +2.D0*U8*PR )
. +DA(I)*( U9/PR2 +U10/PR +U11 +U12*PR +U13*PR2 )
. +A*DPR(I)*( -2.D0*U9/PR3 -U10/PR2 +U12 + 2.D0*U13*PR )
DCAS(I) =
. DSUMT(I) * A2 * TERM1 * SERIES * ETERM
. + 2.D0*A*DA(I) * SUMT * TERM1 * SERIES * ETERM
. + DTERM1(I) * SUMT * A2 * SERIES * ETERM
. + DSERIES(I) * SUMT * A2 * TERM1 * ETERM
. + DETERM(I) * SUMT * A2 * TERM1 * SERIES
END DO
IF(IPR.GT.0) THEN
WRITE(7,7500) DPR,DT,DTERM1,DETERM,DSERIES,DCAS
WRITE(7,*) ' DCAS = ',DCAS
END IF
END IF
RETURN
7400 FORMAT('SUBR.CAS: SERIES = ',G12.6,' TERM1 = ',G12.6,/,
. ' ETERM = ',G12.6,' CAS = ',G12.6)
7500 FORMAT(' DERIVATIVES: DPR = ',3(1X,G12.6),/,
. ' DT = ',3(1X,G12.6),/,
. ' DTERM1 = ',3(1X,G12.6),/,
. ' DETERM = ',3(1X,G12.6),/,
. ' DSERIES = ',3(1X,G12.6),/,
. ' DCAS = ',3(1X,G12.6))
END
C
SUBROUTINE CSYM95(R,CAL,DCAL)
C---------------------------------------------------------------
C VERSION OF APR12/95 950308 VALUES
C VERSION OF OCT12/90 SURF636 VALUES
C CALCULATE THE 'COMPACT ALL' CORRECTION TERM AND DERIVATIVES
C A CORRECTION TERM (ADDED SEPT 11/89), WHICH ADDS A SMALL
C CORRECTION TO ALL COMPACT GEOMETRIES
C---------------------------------------------------------------
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
DIMENSION R(3),DCAL(3),G(3)
C DIMENSION T(3)
DIMENSION DG(3),SUMV(3)
PARAMETER( RR=1.15D0, RP=1.25D0 )
C CSYM VALUES JUN21
PARAMETER(
. V1=-.2071708868E+00, V2=-.5672350377E+00, V3=0.9058780367E-02) !JUN21 FIT
C---- CSYM VALUES MAR08/95
C PARAMETER(
C . V1=-.2210049400E+00, V2=-.7054469608E+00, V3=0.4088898394E-02)
C---- CSYM VALUES FROM FIT633A
C PARAMETER(
C . V1=-.2070776049E+00, V2=-.5350898737E+00, V3=0.1011861942E-01)
CAL = 0.D0
IPR = 0
SR = R(1)+R(2)+R(3)
SR2 = SR*SR
SR3 = SR*SR2
EXP3 = DEXP( -V3*SR3 )
DEXP3 = -3.D0*V3*SR2*EXP3
DO I=1,3
RI = R(I)
RRRI = RR-RI
RRRI2 = RRRI*RRRI
RRRI3 = RRRI*RRRI2
RPRI = RP-RI
RPRI2 = RPRI*RPRI
G(I) = 0.D0
DG(I) = 0.D0
SUMV(I) = V1+V1*V2*RI
IF(RI.LT.RR) THEN
G(I) = (RRRI3/RPRI) *SUMV(I)
DG(I) = (RRRI3/RPRI2)*SUMV(I)
. -3.D0*(RRRI2/RPRI)*SUMV(I)
. + (RRRI3/RPRI)*V1*V2
END IF
END DO
SUMG = G(1) + G(2) + G(3)
CAL = SUMG*EXP3
DCAL(1) = DG(1)*EXP3 + SUMG*DEXP3
DCAL(2) = DG(2)*EXP3 + SUMG*DEXP3
DCAL(3) = DG(3)*EXP3 + SUMG*DEXP3
IF(IPR.GT.0)THEN
WRITE(7,*)
WRITE(7,7100) CAL
WRITE(7,7000) G,DG,SUMV,DCAL
WRITE(7,*) 'EXITING SUBR.CSYM'
END IF
7100 FORMAT('CSYM ENTER ----------------------------------------',/,
. ' CAL = ',1X,G20.14)
7000 FORMAT(' G = ',3(1X,G12.6),/,
. ' DG = ',3(1X,G12.6),/,
. ' SUMV = ',3(1X,G12.6),/,
. ' DCAL = ',3(1X,G16.10),/,
. 'CSYM EXIT -----------------------------------------')
RETURN
END
C
SUBROUTINE VBCB95(RPASS,ICOMPC,T,DT,IPR,
. VBNDA,VBNDB,DVBNDA,DVBNDB,
. CBNDA,CBNDB,DCBNDA,DCBNDB)
C---------------------------------------------------------------
C APR12/95 SURFACE950308 VALUES ADDED
C JUL24/91 FIT705 CBEND VALUES ADDED
C FEB27/91 MODIFIED TO MATCH EQUATION IN H3 PAPER MORE CLOSELY
C NOV 4/90 VBEND COEFFICIENTS NOW A,G CBEND COEFF'S STILL C,D
C IN THIS VERSION, THE DERIVATIVES ARE ALWAYS CALCULATED
C SUBROUTINES VBEND, CBEND AND B1AB ALL COMBINED INTO THIS ONE
C MODULE IN ORDER TO IMPROVE EFFICIENCY BY NOT HAVING TO PASS
C AROUND B1A,B1B,B2,B3A,B3B FUNCTIONS AND DERIVATIVES
C B1A = 1 - SUM OF [ P1(COS(THETA(I))) ]
C B1B = 1 - SUM OF [ P3(COS(THETA(I))) ]
C--------------------------------------------------------------
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
C ARRAYS REQUIRED FOR B1,B2,B3 CALCULATIONS:
DIMENSION RPASS(3),DB1A(3),DB1B(3),DB2(3),DB3(6)
C DIMENSION TH(3)
C ARRAYS REQUIRED FOR VBEND CALCULATIONS:
DIMENSION DVBNDA(3),DVBNDB(3)
DIMENSION DVB1(3),DVB2(3),DVB3(3),DVB4(3),DVB5(3)
C DIMENSION DVBND(3)
DIMENSION VBND(2)
DIMENSION VB(2,25)
C ARRAYS REQUIRED FOR CBEND CALCULATIONS:
DIMENSION CBNDS(2),DCBNDS(2,3)
DIMENSION DCB1(3),DCB2(3),DCB3(3),DCB4(3),DCB5(3),DCB6(3),
. DCB7(3),DCB8(3)
DIMENSION T(3),DP(3)
DIMENSION DT(3),DCBNDA(3),DCBNDB(3)
DIMENSION CB(2,25)
PARAMETER( Z58=0.625D0, Z38=0.375D0 )
C PARAMETERS REQUIRED FOR VBEND CALCULATIONS:
PARAMETER(BETA1=0.52D0, BETA2=0.052D0, BETA3=0.79D0 )
C VBENDA TERMS JUN21 EXPTERMS= 0.52D0, 0.052D0, 0.79D0
PARAMETER(
.A11=-.1838073394E+03,A12=0.1334593242E+02,A13=-.2358129537E+00,
.A21=-.4668193478E+01,A22=0.7197506670E+01,A23=0.2162004275E+02,
.A24=0.2106294028E+02,A31=0.4242962586E+01,A32=0.4453505045E+01,
.A41=-.1456918088E+00,A42=-.1692657366E-01,A43=0.1279520698E+01,
.A44=-.4898940075E+00,A51=0.1742295219E+03,A52=0.3142175348E+02,
.A53=0.5152903406E+01) !JUN21 FIT
C VBENDB TERMS JUN21
PARAMETER(
.G11=-.4765732725E+02,G12=0.3648933563E+01,G13=-.7141145244E-01,
.G21=0.1002349176E-01,G22=0.9989856329E-02,G23=-.4161953634E-02,
.G24=0.9075807910E-03,G31=-.2693628729E+00,G32=-.1399065763E-01,
.G41=-.1417634346E-01,G42=-.4870024792E-03,G43=0.1312231847E+00,
.G44=-.4409850519E-01,G51=0.5382970863E+02,G52=0.4587102824E+01,
.G53=0.1768550515E+01) !JUN21 FIT
C VBENDA MAR08/95 EXPTERMS= 0.52D0, 0.052D0, 0.79D0
C PARAMETER(
C .A11=-.1779469255E+03,A12=0.1292511538E+02,A13=-.2284450520E+00,
C .A21=-.4671094689E+01,A22=0.7810423901E+01,A23=0.2359968959E+02,
C .A24=0.2293876132E+02,A31=0.4191795902E+01,A32=0.4456025797E+01,
C .A41=-.1419862958E+00,A42=-.1667760578E-01,A43=0.1246997125E+01,
C .A44=-.4777517290E+00,A51=0.1681125268E+03,A52=0.3067567046E+02,
C .A53=0.4942041527E+01)
C VBENDB MAR08/95
C PARAMETER(
C .G11=-.4677295200E+02,G12=0.3587873970E+01,G13=-.7051720560E-01,
C .G21=0.9549632701E-02,G22=0.9971623818E-02,G23=-.4040392363E-02,
C .G24=0.9045746595E-03,G31=-.2746842691E+00,G32=-.1412945503E-01,
C .G41=-.1337907240E-01,G42=-.6200741002E-03,G43=0.1257251291E+00,
C .G44=-.4195584422E-01,G51=0.5287171694E+02,G52=0.4490366264E+01,
C .G53=0.1735452866E+01)
C
C CBENDA TERMS JUN21/95
PARAMETER(
.C11=0.1860299931E+04,C12=-.6134458037E+03,C13=0.7337207161E+02,
.C14=-.2676717625E+04,C15=0.1344099415E+04,C21=0.1538913137E+03,
.C22=0.4348007369E+02,C23=0.1719720677E+03,C24=0.2115963042E+03,
.C31=-.7026089414E+02,C32=-.1300938992E+03,C41=0.1310273564E+01,
.C42=-.6175149574E+00,C43=-.2679089358E+02,C44=0.5577477171E+01,
.C51=-.3543353539E+04,C52=-.3740709591E+03,C53=0.7979303144E+02,
.C61=-.1104230585E+04,C62=0.4603572025E+04,C63=-.5593496634E+04,
.C71=-.1069406434E+02,C72=0.1021807153E+01,C73=0.6669828341E-01,
.C74=0.4168542348E+02,C75=0.1751608567E+02,C81=0.9486883238E+02,
.C82=-.1519334221E+02,C83=0.4024697252E+04,C84=-.2225159395E+02) !JUN21
C (LAST 4 PARAMETERS RENUMBERED)
C CBENDB TERMS JUN21/95
PARAMETER(
.D11=0.4203543357E+03,D12=-.4922474096E+02,D13=0.3362942544E+00,
.D14=-.3827423082E+03,D15=0.1746726001E+03,D21=0.1699995737E-01,
.D22=0.1513036778E-01,D23=0.2659119354E-01,D24=-.5760387483E-02,
.D31=0.1020622621E+02,D32=0.1050536271E-01,D41=0.6836172780E+00,
.D42=-.1627858240E+00,D43=-.6925485045E+01,D44=0.1632567385E+01,
.D51=0.1083595009E+04,D52=0.4641431791E+01,D53=-.8233144461E+00,
.D61=-.6157225942E+02,D62=0.3094361471E+03,D63=-.3299631143E+03,
.D71=0.8866227120E+01,D72=-.1382126854E+01,D73=0.7620770145E-01,
.D74=-.5145757859E+02,D75=0.2046097265E+01,D81=0.2540775558E+01,
.D82=-.4889246569E+00,D83=-.1127439280E+04,D84=-.2269932295E+01) !JUN21
C (LAST 4 PARAMETERS RENUMBERED)
C
C CBENDA MAR08/95
C PARAMETER(
C .C11=0.1983833377E+04,C12=-.7161674985E+03,C13=0.9480354622E+02,
C .C14=-.2860199829E+04,C15=0.1424701828E+04,C21=0.1544592401E+03,
C .C22=0.3684848293E+02,C23=0.1717816399E+03,C24=0.2060270139E+03,
C .C31=-.1215015279E+03,C32=-.1370574974E+03,C41=0.8903858200E+00,
C .C42=-.6496543267E+00,C43=-.2367464822E+02,C44=0.5098769966E+01,
C .C51=0.6728307258E+03,C52=-.3825078986E+03,C53=0.8128185587E+02,
C .C61=-.1141379097E+04,C62=0.4771127549E+04,C63=-.5713570141E+04,
C .C71=-.7394045711E+01,C72=0.9888694698E+00,C73=0.7493009017E-01,
C .C74=0.9590644736E+02,C75=0.1925781563E+02,C81=0.1001295468E+03,
C .C82=-.1533150643E+02,C83=-.1850297943E+03,C84=-.2420454635E+02)
C (LAST 4 PARAMETERS RENUMBERED)
C CBENDB TERMS MAR08/95
C PARAMETER(
C .D11=0.4441478933E+03,D12=-.5345816836E+02,D13=0.1443665553E+01,
C .D14=-.4155134339E+03,D15=0.1912235377E+03,D21=-.3697316400E-02,
C .D22=0.1688497284E-01,D23=0.2330055461E-01,D24=-.4670024282E-02,
C .D31=0.6492099426E+01,D32=0.1597054504E-01,D41=0.6701003237E+00,
C .D42=-.1868909419E+00,D43=-.6709596498E+01,D44=0.1713120242E+01,
C .D51=-.5022064388E+04,D52=0.2322997491E+01,D53=-.2710031511E+00,
C .D61=-.7265968242E+02,D62=0.3593588680E+03,D63=-.3933599161E+03,
C .D71=0.9312252325E+01,D72=-.1380396384E+01,D73=0.7373026488E-01,
C .D74=-.5070954743E+02,D75=0.7931122062E+00,D81=0.3599502276E+01,
C .D82=-.5609868931E+00,D83=0.4980220561E+04,D84=-.1087179983E+01)
C (LAST 4 PARAMETERS RENUMBERED)
C
C VBENDA VALUES FROM FIT634B (USED FOR SURF706)
C PARAMETER(
C .A11=-.2918252280E+03,A12=0.2164569141E+02,A13=-.4005497543E+00,
C .A21=-.2890774947E+01,A22=0.1032032542E+02,A23=0.2681748056E+02,
C .A24=0.2633751055E+02,A31=0.6180641351E+01,A32=0.5037667041E+01,
C .A41=-.1125570079E+00,A42=-.3176529304E-02,A43=0.9068915355E+00,
C .A44=-.7228418516E+00,A51=0.2785898232E+03,A52=0.4764442446E+02,
C .A53=0.8621545662E+01)
C VBENDB VALUES FROM FIT634B (USED FOR SURF706)
C PARAMETER(
C .G11=-.4241912309E+02,G12=0.2951365281E+01,G13=-.4840201514E-01,
C .G21=-.1159168549E-03,G22=0.8688003567E-02,G23=-.3486923900E-02,
C .G24=0.8312212839E-03,G31=0.5621810473E-01,G32=-.9776930747E-02,
C .G41=-.1178456251E-01,G42=0.3491086729E-02,G43=0.7430516993E-01,
C .G44=-.9643636957E-01,G51=0.4735533782E+02,G52=0.3001038808E+01,
C .G53=0.1896630453E+01)
C
C PARAMETERS REQUIRED FOR CBEND CALCULATIONS:
C
C-- CBENDA VALUES FROM FIT706D.OUT
C PARAMETER(
C .C11=0.7107064647E+04,C12=-.3728421267E+04,C13=0.1757654624E+03,
C .C14=-.9725998132E+04,C15=0.4665086074E+04,C21=-.4435165986E+02,
C .C22=0.1604477309E+03,C23=0.5805142925E+03,C24=0.6892349445E+03,
C .C31=0.6581730442E+03,C32=0.6078389739E+02,C41=0.2885182566E+01,
C .C42=-.1728169916E+01,C43=-.1119535503E+03,C44=0.4052536250E+02,
C .C51=0.2540505673E+03,C52=-.5762083627E+03,C53=0.1295901320E+03,
C .C61=-.2131706075E+04,C62=0.9084452020E+04,C63=-.1138253963E+05,
C .C71=-.3964298833E+02,C72=-.5019979693E+01,C73=0.2906541488E+00,
C .C74=0.1212943686E+04,C75=0.4140463415E+02,C81=0.1752855549E+03,
C .C82=-.2496320107E+02,C83=0.3765413052E+03,C84=-.5480488130E+02)
C-- CBENDB VALUES FROM FIT706D.OUT
C PARAMETER(
C .D11=0.1917166552E+04,D12=-.6542563392E+03,D13=0.6793758367E+02,
C .D14=-.1694968847E+04,D15=0.6866649703E+03,D21=-.2137567948E+00,
C .D22=0.4975938228E-01,D23=0.9364998295E-01,D24=-.2444320779E-01,
C .D31=-.2863126914E+02,D32=0.5443219625E-01,D41=0.9673956120E+00,
C .D42=-.1160159706E+01,D43=-.2424199759E+02,D44=0.8569424490E+01,
C .D51=-.6517635862E+04,D52=0.1518098147E+03,D53=-.2706514366E+02,
C .D61=0.4308392956E+02,D62=-.1234851732E+03,D63=0.2320626055E+03,
C .D71=0.1049541418E+02,D72=-.2424169341E+01,D73=0.1745646946E+00,
C .D74=0.2603615561E+02,D75=0.1345799970E+02,D81=-.6653710513E+01,
C .D82=-.2576854447E+00,D83=0.6172608425E+04,D84=-.1328142473E+02)
C END OF PARAMETERS
C
C FEB27/91 NEW C51 = C51+C83; NEW D51 = D51+D83
CX1 = C51 + C83
DX1 = D51 + D83
R1 = RPASS(1)
R2 = RPASS(2)
R3 = RPASS(3)
T1 = R1*R1 -R2*R2 -R3*R3
T2 = R2*R2 -R3*R3 -R1*R1
T3 = R3*R3 -R1*R1 -R2*R2
C CALCULATE THE COSINES OF THE THREE INTERNAL ANGLES:
C1 = T1 / (-2.D0*R2*R3)
C2 = T2 / (-2.D0*R3*R1)
C3 = T3 / (-2.D0*R1*R2)
SUM = C1 + C2 + C3
B1A = 1.D0 - SUM
C1CUBE = C1*C1*C1
C2CUBE = C2*C2*C2
C3CUBE = C3*C3*C3
COS3T1 = 4.D0*C1CUBE - 3.D0*C1
COS3T2 = 4.D0*C2CUBE - 3.D0*C2
COS3T3 = 4.D0*C3CUBE - 3.D0*C3
SUMB = COS3T1 + COS3T2 + COS3T3
B1B = 1.D0 - ( Z58*SUMB + Z38*SUM )
C CALCULATE DERIVATIVES IF DESIRED
DC1DR1 = -R1/(R2*R3)
DC2DR2 = -R2/(R1*R3)
DC3DR3 = -R3/(R1*R2)
DC1DR2 = ( T1/(R2*R2) + 2.D0 )/(2.D0*R3)
DC1DR3 = ( T1/(R3*R3) + 2.D0 )/(2.D0*R2)
DC2DR1 = ( T2/(R1*R1) + 2.D0 )/(2.D0*R3)
DC2DR3 = ( T2/(R3*R3) + 2.D0 )/(2.D0*R1)
DC3DR1 = ( T3/(R1*R1) + 2.D0 )/(2.D0*R2)
DC3DR2 = ( T3/(R2*R2) + 2.D0 )/(2.D0*R1)
DB1A(1) = -1.D0*( DC1DR1 + DC2DR1 + DC3DR1 )
DB1A(2) = -1.D0*( DC1DR2 + DC2DR2 + DC3DR2 )
DB1A(3) = -1.D0*( DC1DR3 + DC2DR3 + DC3DR3 )
D1 = 12.D0*C1*C1 - 3.D0
D2 = 12.D0*C2*C2 - 3.D0
D3 = 12.D0*C3*C3 - 3.D0
DB1B(1) = -Z58*( D1*DC1DR1 + D2*DC2DR1 + D3*DC3DR1 )
. -Z38*( DC1DR1 + DC2DR1 + DC3DR1 )
DB1B(2) = -Z58*( D1*DC1DR2 + D2*DC2DR2 + D3*DC3DR2 )
. -Z38*( DC1DR2 + DC2DR2 + DC3DR2 )
DB1B(3) = -Z58*( D1*DC1DR3 + D2*DC2DR3 + D3*DC3DR3 )
. -Z38*( DC1DR3 + DC2DR3 + DC3DR3 )
CD IF(IPR.GT.1)THEN
CD WRITE(7,*)
CD WRITE(7,*) ' FROM SUBR.VBCB -----------------------------'
CD WRITE(7,6000) RPASS
CD WRITE(7,6010) B1A,B1B
CD WRITE(7,6020) DB1A,DB1B
CD IF(IPR.GT.2)THEN
CD WRITE(7,7000) DC1DR1,DC1DR2,DC1DR3,
CD . DC2DR1,DC2DR2,DC2DR3,
CD . DC3DR1,DC3DR2,DC3DR3
CD WRITE(7,7010) T1,T2,T3,C1,C2,C3,D1,D2,D3
CD END IF
CD END IF
C
C CALCULATE THE QUANTITIES USED BY BOTH VBEND AND CBEND: