C
C $Id: getpar.F,v 1.6 1998/07/16 16:39:55 jjv5 Exp arjan $
C
C------------------------------------------------------------------------
      SUBROUTINE GETPAR
C
C     ASSIGNS SEMIEMPIRICAL PARAMETERS BASED ON WHICH HAMILTONIAN THE
C     USER HAS SELECTED.
C
      IMPLICIT DOUBLE PRECISION (A-H,O-Z)
#include "divcon.dim"
#include "divcon.h"
C
      if (extrn) then
         DO 30 IAT=1,83
            DO 10 L=0,2
               UCORE(L,IAT) = UCORE4(L,IAT)
               EXPNT(L,IAT) = EXPNT4(L,IAT)
               AL(L,IAT) = AL4(L,IAT)
               IF(L.NE.0) DL(L,IAT) = DL4(L,IAT)
               BETA(L,IAT) = BETA4(L,IAT)
 10         CONTINUE
            GSS(IAT) = GSS4(IAT)
            GPP(IAT) = GPP4(IAT)
            GSP(IAT) = GSP4(IAT)
            GP2(IAT) = GP24(IAT)
            HSP(IAT) = HSP4(IAT)
            ACORE(IAT) = ACORE4(IAT)
            DO 20 IGAUS=1,4
               AGAUS(IGAUS,IAT) = AGAUS4(IGAUS,IAT)
               BGAUS(IGAUS,IAT) = BGAUS4(IGAUS,IAT)
               CGAUS(IGAUS,IAT) = CGAUS4(IGAUS,IAT)
 20         CONTINUE
            EEATM(IAT) = EEATM4(IAT)
            HFATM(IAT) = HFATM4(IAT)
 30      CONTINUE
C
C     .  BARRIER HEIGHT (eV) FOR PEPTIDE TORSION:
C
         EPEPMX = epepmx4/23.061D0
      elseIF(MNDO)THEN
        DO 100 IAT=1,83
          DO 90 L=0,2
            UCORE(L,IAT) = UCORE1(L,IAT)
            EXPNT(L,IAT) = EXPNT1(L,IAT)
            AL(L,IAT) = AL1(L,IAT)
            IF(L.NE.0) DL(L,IAT) = DL1(L,IAT)
            BETA(L,IAT) = BETA1(L,IAT)
 90       CONTINUE
          GSS(IAT) = GSS1(IAT)
          GPP(IAT) = GPP1(IAT)
          GSP(IAT) = GSP1(IAT)
          GP2(IAT) = GP21(IAT)
          HSP(IAT) = HSP1(IAT)
          ACORE(IAT) = ACORE1(IAT)
          EEATM(IAT) = EEATM1(IAT)
          HFATM(IAT) = HFATM1(IAT)
 100    CONTINUE
        EPEPMX = epepmx1/23.061D0
      ELSEIF(AM1)THEN
        DO 200 IAT=1,83
          DO 110 L=0,2
            UCORE(L,IAT) = UCORE2(L,IAT)
            EXPNT(L,IAT) = EXPNT2(L,IAT)
            AL(L,IAT) = AL2(L,IAT)
            IF(L.NE.0) DL(L,IAT) = DL2(L,IAT)
            BETA(L,IAT) = BETA2(L,IAT)
 110      CONTINUE
          GSS(IAT) = GSS2(IAT)
          GPP(IAT) = GPP2(IAT)
          GSP(IAT) = GSP2(IAT)
          GP2(IAT) = GP22(IAT)
          HSP(IAT) = HSP2(IAT)
          ACORE(IAT) = ACORE2(IAT)
          DO 120 IGAUS=1,4
            AGAUS(IGAUS,IAT) = AGAUS2(IGAUS,IAT)
            BGAUS(IGAUS,IAT) = BGAUS2(IGAUS,IAT)
            CGAUS(IGAUS,IAT) = CGAUS2(IGAUS,IAT)
 120      CONTINUE
          EEATM(IAT) = EEATM2(IAT)
          HFATM(IAT) = HFATM2(IAT)
 200    CONTINUE
        EPEPMX = epepmx2/23.061D0
      ELSEIF(RM1)THEN
        DO 201 IAT=1,83
          DO 111 L=0,2
            UCORE(L,IAT) = UCORE5(L,IAT)
            EXPNT(L,IAT) = EXPNT5(L,IAT)
            AL(L,IAT) = AL5(L,IAT)
            IF(L.NE.0) DL(L,IAT) = DL5(L,IAT)
            BETA(L,IAT) = BETA5(L,IAT)
 111      CONTINUE
          GSS(IAT) = GSS5(IAT)
          GPP(IAT) = GPP5(IAT)
          GSP(IAT) = GSP5(IAT)
          GP2(IAT) = GP25(IAT)
          HSP(IAT) = HSP5(IAT)
          ACORE(IAT) = ACORE5(IAT)
          DO 121 IGAUS=1,4
            AGAUS(IGAUS,IAT) = AGAUS5(IGAUS,IAT)
            BGAUS(IGAUS,IAT) = BGAUS5(IGAUS,IAT)
            CGAUS(IGAUS,IAT) = CGAUS5(IGAUS,IAT)
 121      CONTINUE
          EEATM(IAT) = EEATM5(IAT)
          HFATM(IAT) = HFATM5(IAT)
 201    CONTINUE
        EPEPMX = epepmx5/23.061D0
      ELSEIF(AM1D)THEN
        DO 202 IAT=1,83
          DO 112 L=0,2
            UCORE(L,IAT) = UCORE6(L,IAT)
            EXPNT(L,IAT) = EXPNT6(L,IAT)
            AL(L,IAT) = AL6(L,IAT)
            IF(L.NE.0) DL(L,IAT) = DL6(L,IAT)
            BETA(L,IAT) = BETA6(L,IAT)
 112      CONTINUE
          GSS(IAT) = GSS6(IAT)
          GPP(IAT) = GPP6(IAT)
          GSP(IAT) = GSP6(IAT)
          GP2(IAT) = GP26(IAT)
          HSP(IAT) = HSP6(IAT)
          ACORE(IAT) = ACORE6(IAT)
          DO 122 IGAUS=1,4
            AGAUS(IGAUS,IAT) = AGAUS6(IGAUS,IAT)
            BGAUS(IGAUS,IAT) = BGAUS6(IGAUS,IAT)
            CGAUS(IGAUS,IAT) = CGAUS6(IGAUS,IAT)
 122      CONTINUE
          EEATM(IAT) = EEATM6(IAT)
          HFATM(IAT) = HFATM6(IAT)
 202    CONTINUE
        EPEPMX = epepmx6/23.061D0
      ELSEIF(PM3PDDG)THEN
        DO IAT=1,83
          DO L=0,2
            UCORE(L,IAT) = UCORE7(L,IAT)
            EXPNT(L,IAT) = EXPNT7(L,IAT)
            AL(L,IAT) = AL7(L,IAT)
            IF(L.NE.0) DL(L,IAT) = DL7(L,IAT)
            BETA(L,IAT) = BETA7(L,IAT)
          END DO
          GSS(IAT) = GSS7(IAT)
          GPP(IAT) = GPP7(IAT)
          GSP(IAT) = GSP7(IAT)
          GP2(IAT) = GP27(IAT)
          HSP(IAT) = HSP7(IAT)
          ACORE(IAT) = ACORE7(IAT)
          DO IGAUS=1,4
            AGAUS(IGAUS,IAT) = AGAUS7(IGAUS,IAT)
            BGAUS(IGAUS,IAT) = BGAUS7(IGAUS,IAT)
            CGAUS(IGAUS,IAT) = CGAUS7(IGAUS,IAT)
          END DO
          EEATM(IAT) = EEATM7(IAT)
          HFATM(IAT) = HFATM7(IAT)
        END DO
        EPEPMX = epepmx7/23.061D0
      ELSEIF(PM3)THEN
        DO 400 IAT=1,83
          DO 310 L=0,2
            UCORE(L,IAT) = UCORE3(L,IAT)
            EXPNT(L,IAT) = EXPNT3(L,IAT)
            AL(L,IAT) = AL3(L,IAT)
            IF(L.NE.0) DL(L,IAT) = DL3(L,IAT)
            BETA(L,IAT) = BETA3(L,IAT)
 310      CONTINUE
          GSS(IAT) = GSS3(IAT)
          GPP(IAT) = GPP3(IAT)
          GSP(IAT) = GSP3(IAT)
          GP2(IAT) = GP23(IAT)
          HSP(IAT) = HSP3(IAT)
          ACORE(IAT) = ACORE3(IAT)
          DO 320 IGAUS=1,2
            AGAUS(IGAUS,IAT) = AGAUS3(IGAUS,IAT)
            BGAUS(IGAUS,IAT) = BGAUS3(IGAUS,IAT)
            CGAUS(IGAUS,IAT) = CGAUS3(IGAUS,IAT)
 320      CONTINUE
          EEATM(IAT) = EEATM3(IAT)
          HFATM(IAT) = HFATM3(IAT)
 400    CONTINUE
        EPEPMX = epepmx3/23.061D0
      ENDIF
C
C     COMPUTE AUXILIARY QUANTITIES FOR OVERLAP INTEGRLS.
C
      SQRHLF = DSQRT(0.5D0)
      DO 500 IAT=1,83
        NA = NQUANT(IAT)
        POWER = NA + 0.5D0
        DO 420 LA=0,MIN(2,NA)
          EXHALF(LA,IAT) = SQRHLF*EXPNT(LA,IAT)**POWER
 420    CONTINUE
 500  CONTINUE
      RETURN
      END