| 1 | ! **************************************************************
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| 2 | !
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| 3 | ! This file contains the subroutines: opeshe,gdtshe
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| 4 | !
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| 5 | ! Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
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| 6 | ! Shura Hayryan, Chin-Ku
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| 7 | ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
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| 8 | ! Jan H. Meinke, Sandipan Mohanty
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| 9 | !
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| 10 | ! **************************************************************
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| 11 |
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| 12 | subroutine opeshe(nml)
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| 13 |
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| 14 | ! ......................................................................
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| 15 | ! PURPOSE: Calculate internal energy for ECEPP/3 dataset and its partial
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| 16 | ! derivatives vs. variables using recursive algorithm from:
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| 17 | ! Noguti T, Go N, J Phys Soc (Japan) v52 3685-3690 1984; Abe H,
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| 18 | ! Braun W, Noguti T, Go N, Comp Chem v8 239-247 1984; Mazur A K,
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| 19 | ! Abagyan R A, J Biomol Struct Dyn v6 815-832, which I modified
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| 20 | ! for atomic forces instead of simple derivatives (see Lavery R,
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| 21 | ! Sklenar H, Zakrzewska K, Pullman B, J Biomol Struct Dyn v3
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| 22 | ! 989-1014 1986)
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| 23 | !
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| 24 | ! CALLS: gdtshe
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| 25 | ! ......................................................................
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| 26 |
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| 27 | include 'INCL.H'
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| 28 |
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| 29 | double precision eyds, c, cqi, e0, deel, eel, ep, ex, ey, eyrp, xb
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| 30 | double precision rij2, ez, fvr, rij, rij6, rij4, sr, sr2, vr, vrn
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| 31 | double precision xfat, xi, xfrvr, xfiv, xfi, xfji, xfriv, xfvr
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| 32 | double precision yfji, xsr, xij, yb, yfi, yfat, yfiv, zfriv, yi
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| 33 | double precision yfvr, yfriv, yfrvr, yij, zfat, zb, zfi, zfji
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| 34 | double precision zfiv, zfvr, zfrvr, zi, zij, del
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| 35 |
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| 36 | integer nml, i, i2, i1, i1a, i14, i1s, i2s, i2a, iad, ia, ib, ic
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| 37 | integer ifivr, ilavr, ims, io, ity, it, iv, ivw, lad, j, jty
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| 38 | integer ntlvr
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| 39 |
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| 40 | dimension xfat(mxat),yfat(mxat),zfat(mxat),
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| 41 | & xfvr(mxvr),yfvr(mxvr),zfvr(mxvr),
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| 42 | & xfrvr(mxvr),yfrvr(mxvr),zfrvr(mxvr)
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| 43 |
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| 44 |
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| 45 | eyel=0.d0
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| 46 | eyvw=0.d0
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| 47 | eyhb=0.d0
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| 48 | eyvr=0.d0
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| 49 | eysm=0.d0
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| 50 |
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| 51 | ntlvr=nvrml(nml)
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| 52 | if (ntlvr.eq.0) then
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| 53 | write (logString, '(a,i4)')
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| 54 | & ' opeshe> No variables defined in molecule #',nml
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| 55 | return
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| 56 | endif
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| 57 |
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| 58 | ifivr=ivrml1(nml)
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| 59 | ilavr=ifivr+ntlvr-1
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| 60 |
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| 61 | do i=ifivr,ilavr
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| 62 | gdeyvr(i)=0.d0
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| 63 | xfvr(i)=0.d0
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| 64 | yfvr(i)=0.d0
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| 65 | zfvr(i)=0.d0
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| 66 | xfrvr(i)=0.d0
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| 67 | yfrvr(i)=0.d0
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| 68 | zfrvr(i)=0.d0
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| 69 | enddo
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| 70 |
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| 71 | do i=iatrs1(irsml1(nml)),iatrs2(irsml2(nml))
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| 72 | xfat(i)=0.d0
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| 73 | yfat(i)=0.d0
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| 74 | zfat(i)=0.d0
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| 75 | enddo
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| 76 |
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| 77 | i1s=imsml1(nml)+nmsml(nml)
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| 78 | i1a=iadml1(nml)+nadml(nml)
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| 79 |
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| 80 | do io=ilavr,ifivr,-1 ! ______ loop over variables in desc. order
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| 81 |
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| 82 | iv=iorvr(io) ! index of var.
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| 83 |
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| 84 | ia=iatvr(iv) ! prim.mv.at
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| 85 | ib=iowat(ia) ! base
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| 86 |
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| 87 | xb=xat(ib)
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| 88 | yb=yat(ib)
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| 89 | zb=zat(ib)
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| 90 |
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| 91 | it=ityvr(iv) ! type
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| 92 | ic=iclvr(iv) ! class
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| 93 |
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| 94 | fvr=0.d0
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| 95 |
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| 96 | if (it.eq.3) then ! torsion
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| 97 |
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| 98 | ex=xtoat(ib)
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| 99 | ey=ytoat(ib)
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| 100 | ez=ztoat(ib)
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| 101 |
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| 102 | vr=toat(ia)
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| 103 | e0=e0to(ic)
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| 104 |
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| 105 | if (e0.ne.0.d0) then
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| 106 | vrn=vr*rnto(ic)
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| 107 | eyvr=eyvr+e0*(1.d0+sgto(ic)*cos(vrn))
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| 108 | fvr=esnto(ic)*sin(vrn) ! FORCE from variable
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| 109 | endif
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| 110 |
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| 111 | elseif (it.eq.2) then ! b.angle
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| 112 |
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| 113 | ex=xbaat(ia)
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| 114 | ey=ybaat(ia)
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| 115 | ez=zbaat(ia)
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| 116 |
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| 117 | vr=baat(ia)
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| 118 |
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| 119 | elseif (it.eq.1) then ! b.length
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| 120 |
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| 121 | ex=xtoat(ia)
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| 122 | ey=ytoat(ia)
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| 123 | ez=ztoat(ia)
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| 124 |
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| 125 | vr=blat(ia)
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| 126 |
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| 127 | endif
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| 128 |
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| 129 | ! ============================================ Energies & Atomic forces
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| 130 |
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| 131 | xfiv=0.d0
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| 132 | yfiv=0.d0
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| 133 | zfiv=0.d0
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| 134 | xfriv=0.d0
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| 135 | yfriv=0.d0
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| 136 | zfriv=0.d0
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| 137 |
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| 138 | i2s=i1s-1 ! last m.s per 'iv'
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| 139 | i1s=imsvr1(iv) ! 1st m.s
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| 140 |
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| 141 | do ims=i1s,i2s ! __ loop over m.s
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| 142 |
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| 143 | i1=latms1(ims)
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| 144 | i2=latms2(ims)
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| 145 |
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| 146 | do i=i1,i2 ! __ loop over atoms i ===================
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| 147 |
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| 148 | ity=ityat(i)
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| 149 | cqi=conv*cgat(i)
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| 150 |
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| 151 | xi=xat(i)
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| 152 | yi=yat(i)
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| 153 | zi=zat(i)
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| 154 |
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| 155 | xfi=xfat(i)
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| 156 | yfi=yfat(i)
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| 157 | zfi=zfat(i)
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| 158 |
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| 159 | do ivw=ivwat1(i),ivwat2(i) ! loop over vdW-domains of 'i'
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| 160 |
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| 161 | do j=lvwat1(ivw),lvwat2(ivw) ! atoms j
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| 162 |
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| 163 | jty=ityat(j)
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| 164 |
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| 165 | xij=xat(j)-xi
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| 166 | yij=yat(j)-yi
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| 167 | zij=zat(j)-zi
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| 168 |
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| 169 | rij2=xij*xij+yij*yij+zij*zij
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| 170 | rij4=rij2*rij2
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| 171 | rij6=rij4*rij2
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| 172 | rij = sqrt(rij2)
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| 173 |
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| 174 | if (epsd) then
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| 175 |
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| 176 | sr=slp*rij
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| 177 | sr2=sr*sr
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| 178 | xsr=(plt-1.d0)*exp(-sr)/2.d0
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| 179 | ep=plt-(sr2+2.d0*sr+2.d0)*xsr
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| 180 | eel=cqi*cgat(j)/(rij*ep)
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| 181 | deel=eel+cqi*cgat(j)*(slp*sr2*xsr)/(ep*ep)
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| 182 |
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| 183 | else
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| 184 |
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| 185 | eel=cqi*cgat(j)/rij
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| 186 | deel=eel
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| 187 |
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| 188 | endif
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| 189 |
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| 190 | eyel=eyel+eel
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| 191 |
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| 192 | if (ihbty(ity,jty).ne.0) then
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| 193 | eyrp=ahb(ity,jty)/(rij6*rij6)
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| 194 | eyds=chb(ity,jty)/(rij6*rij4)
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| 195 | eyhb=eyhb+eyrp-eyds
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| 196 | c=(-12.d0*eyrp+10.d0*eyds-deel)/rij2
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| 197 | else
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| 198 | eyrp=aij(ity,jty)/(rij6*rij6)
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| 199 | eyds=cij(ity,jty)/rij6
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| 200 | eyvw=eyvw+eyrp-eyds
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| 201 | c=(-12.d0*eyrp+6.d0*eyds-deel)/rij2
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| 202 | endif
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| 203 |
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| 204 | xfji=c*xij
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| 205 | yfji=c*yij
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| 206 | zfji=c*zij
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| 207 |
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| 208 | xfi=xfi+xfji
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| 209 | yfi=yfi+yfji
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| 210 | zfi=zfi+zfji
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| 211 |
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| 212 | xfat(j)=xfat(j)-xfji
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| 213 | yfat(j)=yfat(j)-yfji
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| 214 | zfat(j)=zfat(j)-zfji
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| 215 |
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| 216 | enddo ! ... atoms j
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| 217 | enddo ! ... vdW-domains of i
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| 218 |
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| 219 | do i14=i14at1(i),i14at2(i) ! loop over 1-4 partn. of 'i'
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| 220 | j=l14at(i14)
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| 221 |
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| 222 | jty=ityat(j)
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| 223 |
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| 224 | xij=xat(j)-xi
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| 225 | yij=yat(j)-yi
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| 226 | zij=zat(j)-zi
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| 227 |
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| 228 | rij2=xij*xij+yij*yij+zij*zij
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| 229 | rij4=rij2*rij2
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| 230 | rij6=rij4*rij2
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| 231 | rij = sqrt(rij2)
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| 232 |
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| 233 | if (epsd) then
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| 234 |
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| 235 | sr=slp*rij
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| 236 | sr2=sr*sr
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| 237 | xsr=(plt-1.d0)*exp(-sr)/2.d0
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| 238 | ep=plt-(sr2+2.d0*sr+2.d0)*xsr
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| 239 | eel=cqi*cgat(j)/(rij*ep)
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| 240 | deel=eel+cqi*cgat(j)*(slp*sr2*xsr)/(ep*ep)
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| 241 |
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| 242 | else
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| 243 |
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| 244 | eel=cqi*cgat(j)/rij
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| 245 | deel=eel
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| 246 |
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| 247 | end if
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| 248 |
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| 249 | eyel=eyel+eel
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| 250 |
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| 251 | if (ihbty(ity,jty).ne.0) then
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| 252 | eyrp=ahb(ity,jty)/(rij6*rij6)
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| 253 | eyds=chb(ity,jty)/(rij6*rij4)
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| 254 | eyhb=eyhb+eyrp-eyds
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| 255 | c=(-12.d0*eyrp+10.d0*eyds-deel)/rij2
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| 256 | else
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| 257 | eyrp=a14(ity,jty)/(rij6*rij6)
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| 258 | eyds=cij(ity,jty)/rij6
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| 259 | eyvw=eyvw+eyrp-eyds
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| 260 | c=(-12.d0*eyrp+6.d0*eyds-deel)/rij2
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| 261 | endif
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| 262 |
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| 263 | xfji=c*xij
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| 264 | yfji=c*yij
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| 265 | zfji=c*zij
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| 266 |
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| 267 | xfi=xfi+xfji
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| 268 | yfi=yfi+yfji
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| 269 | zfi=zfi+zfji
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| 270 |
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| 271 | xfat(j)=xfat(j)-xfji
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| 272 | yfat(j)=yfat(j)-yfji
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| 273 | zfat(j)=zfat(j)-zfji
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| 274 |
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| 275 | enddo ! ... 1-4-partners of i
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| 276 |
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| 277 | xfat(i)=xfi
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| 278 | yfat(i)=yfi
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| 279 | zfat(i)=zfi
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| 280 |
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| 281 | xfiv=xfiv + xfi
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| 282 | yfiv=yfiv + yfi
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| 283 | zfiv=zfiv + zfi
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| 284 |
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| 285 | xfriv=xfriv + yfi*zi-zfi*yi
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| 286 | yfriv=yfriv + zfi*xi-xfi*zi
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| 287 | zfriv=zfriv + xfi*yi-yfi*xi
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| 288 |
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| 289 | enddo ! ... atoms i
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| 290 | enddo ! ... m.s.
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| 291 |
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| 292 | i2a=i1a-1 ! last 'added' var.
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| 293 | i1a=iadvr1(iv) ! 1st 'added' var.
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| 294 |
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| 295 | do iad=i1a,i2a
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| 296 | lad=ladvr(iad)
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| 297 |
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| 298 | xfiv=xfiv+xfvr(lad)
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| 299 | yfiv=yfiv+yfvr(lad)
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| 300 | zfiv=zfiv+zfvr(lad)
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| 301 | xfriv=xfriv+xfrvr(lad)
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| 302 | yfriv=yfriv+yfrvr(lad)
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| 303 | zfriv=zfriv+zfrvr(lad)
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| 304 | enddo
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| 305 |
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| 306 | xfvr(iv)=xfiv
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| 307 | yfvr(iv)=yfiv
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| 308 | zfvr(iv)=zfiv
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| 309 | xfrvr(iv)=xfriv
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| 310 | yfrvr(iv)=yfriv
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| 311 | zfrvr(iv)=zfriv
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| 312 |
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| 313 | if (it.eq.3.or.it.eq.2) then ! torsion,b.angle
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| 314 |
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| 315 | gdeyvr(iv)= (ey*zb-ez*yb)*xfiv+(ez*xb-ex*zb)*yfiv+
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| 316 | & (ex*yb-ey*xb)*zfiv
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| 317 | & +ex*xfriv+ey*yfriv+ez*zfriv -fvr
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| 318 |
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| 319 | elseif (it.eq.1) then ! b.length
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| 320 |
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| 321 | gdeyvr(iv)= -(ex*xfiv+ey*yfiv+ez*zfiv) -fvr
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| 322 |
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| 323 | endif
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| 324 |
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| 325 | if (tesgrd) call gdtshe(nml,iv)
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| 326 |
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| 327 | enddo ! ... variables
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| 328 |
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| 329 | eysm= eyel+eyvw+eyhb+eyvr
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| 330 |
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| 331 | return
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| 332 | end
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| 333 | ! *****************************
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| 334 | subroutine gdtshe(nml,iv)
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| 335 |
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| 336 | ! .....................................................................
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| 337 | ! PURPOSE: calculate partial derivative of internal energy for molecule
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| 338 | ! 'nml' vs. variable 'iv' NUMERICALLY and compare with
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| 339 | ! its value obtained analytically
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| 340 | !
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| 341 | ! CALLS: setvar, enyshe
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| 342 | ! .....................................................................
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| 343 |
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| 344 | include 'INCL.H'
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| 345 |
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| 346 | integer nml
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| 347 |
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| 348 | double precision del, eynw, eyol, gda, gdn, ovr, vlvrx
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| 349 | double precision enyshe
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| 350 |
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| 351 | integer iv, i, it
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| 352 |
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| 353 | parameter (del=1.d-7)
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| 354 |
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| 355 | dimension vlvrx(mxvr)
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| 356 |
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| 357 | ! ____________________________ get & save values of variables
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| 358 | do i=1,ivrml1(ntlml)+nvrml(ntlml)-1
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| 359 | it=ityvr(i) ! type
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| 360 | if (it.eq.3) then ! torsion
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| 361 | vlvrx(i)=toat(iatvr(i))
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| 362 | elseif (it.eq.2) then ! b.angle
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| 363 | vlvrx(i)=baat(iatvr(i))
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| 364 | elseif (it.eq.1) then ! b.length
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| 365 | vlvrx(i)=blat(iatvr(i))
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| 366 | endif
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| 367 | enddo
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| 368 |
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| 369 | ovr=vlvrx(iv)
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| 370 | eyol=enyshe(nml)
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| 371 |
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| 372 | vlvrx(iv)=ovr+del ! change variable 'iv' by 'del'
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| 373 | call setvar(nml,vlvrx)
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| 374 | eynw=enyshe(nml) ! new energy
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| 375 |
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| 376 | gdn=(eynw-eyol)/del ! numerical derivative
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| 377 | gda=gdeyvr(iv) ! analytical der.
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| 378 |
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| 379 | write (logString, '(1x,2a,2(e12.6,a))') nmvr(iv),': ',gda,' (',
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| 380 | & abs(gda-gdn),')'
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| 381 |
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| 382 | ! _________________________ restore
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| 383 | vlvrx(iv)=ovr
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| 384 | call setvar(nml,vlvrx)
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| 385 |
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| 386 | return
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| 387 | end
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| 388 |
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