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C Copyright (c) 2003-2010 University of Florida
C
C This program is free software; you can redistribute it and/or modify
C it under the terms of the GNU General Public License as published by
C the Free Software Foundation; either version 2 of the License, or
C (at your option) any later version.
C This program is distributed in the hope that it will be useful,
C but WITHOUT ANY WARRANTY; without even the implied warranty of
C MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
C GNU General Public License for more details.
C The GNU General Public License is included in this distribution
C in the file COPYRIGHT.
SUBROUTINE PERTABLE
C
C GIVES ATOMIC NUMBER AND ATOMIC MASS INFORMATION
C
IMPLICIT DOUBLE PRECISION (A-H, O-Z)
#include "mxatms.par"
C Labels used throughout the program:
C ZSYM Atomic symbol given for each line of the Z-matrix
C VARNAM Symbols of all variable parameters
C PARNAM Symbols of all variables *and* (fixed) parameters
CHARACTER*5 ZSYM, VARNAM, PARNAM
COMMON /CBCHAR/ ZSYM(MXATMS), VARNAM(3*MXATMS),
1 PARNAM(3*MXATMS)
#include "coord.com"
COMMON /USINT/ NX, NXM6, IARCH, NCYCLE, NUNIQUE, NOPT
C Main OPTIM control data
C IPRNT Print level - not used yet by most routines
C INR Step-taking algorithm to use
C IVEC Eigenvector to follow (TS search)
C IDIE Ignore negative eigenvalues
C ICURVY Hessian is in curviliniear coordinates
C IMXSTP Maximum step size in millibohr
C ISTCRT Controls scaling of step
C IVIB Controls vibrational analysis
C ICONTL Negative base 10 log of convergence criterion.
C IRECAL Tells whether Hessian is recalculated on each cyc
C INTTYP Tells which integral program is to be used
C = 0 Pitzer
C = 1 VMol
C XYZTol Tolerance for comparison of cartesian coordinates
C
COMMON /OPTCTL/ IPRNT,INR,IVEC,IDIE,ICURVY,IMXSTP,ISTCRT,IVIB,
$ ICONTL,IRECAL,INTTYP,IDISFD,IGRDFD,ICNTYP,ISYM,IBASIS,
$ XYZTol
#include "io_units.par"
C
C Setup the periodic table - we have entered MXTABL elements here
C
INTEGER MXTABL
PARAMETER (MXTABL = 103)
CJDW 2/16/95. Out into the unknown. Add elements 87-103 !
DOUBLE PRECISION ATMSS(MXTABL)
CHARACTER*2 ATSYM(MXTABL)
C
DATA ATSYM /'H ','HE',
& 'LI','BE','B ','C ','N ','O ','F ','NE',
& 'NA','MG','AL','SI','P ','S ','CL','AR',
& 'K ','CA',
& 'SC','TI','V ','CR','MN','FE','CO','NI','CU','ZN',
& 'GA','GE','AS','SE','BR','KR',
& 'RB','SR',
& 'Y ','ZR','NB','MO','TC','RU','RH','PD','AG','CD',
& 'IN','SN','SB','TE','I ','XE',
& 'CS','BA',
& 'LA','CE','PR','ND','PM','SM','EU','GD',
& 'TB','DY','HO','ER','TM','YB','LU',
& 'HF','TA','W ','RE','OS','IR','PT','AU','HG',
& 'TL','PB','BI','PO','AT','RN',
& 'FR','RA',
& 'AC','TH','PA','U ','NP','PU','AM','CM',
& 'BK','CF','ES','FM','MD','NO','LR' /
DATA ATMSS / 1.007825D+00 , 4.00260D+00 , 7.01600D+00 ,
& 9.01218D+00 , 11.00931D+00 , 12.00000D+00 ,
& 14.00307D+00 , 15.99491D+00 , 18.99840D+00 ,
& 19.99244D+00 , 22.98980D+00 , 23.98504D+00 ,
& 26.98153D+00 , 27.97693D+00 , 30.97376D+00 ,
& 31.97207D+00 , 34.96885D+00 , 39.96238D+00 ,
& 38.96371D+00 , 39.96259D+00 , 44.95591D+00 ,
& 47.94795D+00 , 50.94396D+00 , 51.94051D+00 ,
& 54.93805D+00 , 55.93494D+00 , 58.93320D+00 ,
& 57.93535D+00 , 62.93960D+00 , 63.92915D+00 ,
& 68.92558D+00 , 73.92118D+00 , 74.92159D+00 ,
& 79.91650D+00 , 78.91830D+00 , 83.91150D+00 ,
& 84.91180D+00 , 87.90560D+00 , 88.90580D+00 ,
& 89.90470D+00 , 92.90640D+00 , 97.90540D+00 ,
& 00.00000D+00 , 101.9043D+00 , 102.9055D+00 ,
& 105.9032D+00 , 106.9050D+00 , 113.9036D+00 ,
& 114.9041D+00 , 117.9034D+00 , 120.9038D+00 ,
& 129.9067D+00 , 126.9044D+00 , 131.9042D+00 ,
& 132.9054D+00 , 137.9052D+00 , 138.9063D+00 ,
& 139.9054D+00 , 140.9076D+00 , 141.9077D+00 ,
& 144.9127D+00 , 151.9197D+00 , 152.9212D+00 ,
& 157.9241D+00 , 158.9253D+00 , 163.9292D+00 ,
& 164.9303D+00 , 165.9320D+00 , 168.9342D+00 ,
& 173.9389D+00 , 174.9408D+00 , 179.9465D+00 ,
& 180.9480D+00 , 183.9509D+00 , 186.9557D+00 ,
& 191.9615D+00 , 192.9629D+00 , 194.9648D+00 ,
& 196.9665D+00 , 201.9706D+00 , 204.9744D+00 ,
& 207.9766D+00 , 208.9804D+00 , 208.9824D+00 ,
& 209.9875D+00 , 222.0157D+00 , 223.0197D+00 ,
& 226.0254D+00 , 227.0277D+00 , 232.0381D+00 ,
& 231.0359D+00 , 238.0508D+00 , 237.0482D+00 ,
& 244.0642D+00 , 243.0614D+00 , 247.0703D+00 ,
& 247.0703D+00 , 251.0796D+00 , 252.0829D+00 ,
& 257.0751D+00 , 258.0986D+00 , 259.1009D+00 ,
& 260.1053D+00 /
integer atomnumb
external atomnumb
iBig_A = iachar('A')
iLit_a = iachar('a')
C
C For each entry in the Z-matrix, get a mass
C
IF (IPRNT .GE. 10) WRITE (LUOUT, 9000)
9000 FORMAT ('PERTABLE: Mass and at. nr. lookup'/
1 'Line Symbol AtNr At. Mass')
NMPROT=0
IERR=0
DO 10 I = 1, NATOMS
IF ('a'.LE.ZSYM(I)(1:1)) THEN
ZSYM(I)(1:1)=ACHAR(iBig_A+IACHAR(ZSYM(I)(1:1))-iLit_a)
END IF
IF ('a'.LE.ZSYM(I)(2:2)) THEN
ZSYM(I)(2:2)=ACHAR(iBig_A+IACHAR(ZSYM(I)(2:2))-iLit_a)
END IF
J = ATOMNUMB(ZSYM(I)(1:2))
IF (J.NE.0) THEN
IATNUM(I) = J
ATMASS(I) = ATMSS(J)
NMPROT = NMPROT + J
ELSE
IF (ZSYM(I).EQ.'X') THEN
IATNUM(I) = 0
ATMASS(I) = 0.0
ELSE IF (ZSYM(I).EQ.'GH') THEN
IATNUM(I) = 110
ATMASS(I) = 100.0
ELSE
PRINT *, '@PERTABLE: Unknown element ',ZSYM(I)
IERR = 1
END IF
END IF
IF (IPRNT .GE.10)
$ WRITE (LuOut,9010) I,ZSYM(I),IATNUM(I),ATMASS(I)
9010 FORMAT(I3,2X,A5,2X,I5,2X,F10.5)
10 CONTINUE
IF (IERR.NE.0) CALL ERREX
IONE=1
CALL IPUTREC(20,'JOBARC','NMPROTON',IONE,NMPROT)
RETURN
END
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