| 1 | ! **************************************************************
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| 2 | !
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| 3 | ! This file contains the subroutines: metropolis
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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 |
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| 13 | subroutine metropolis(eol1,acz,dummy)
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| 14 | !
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| 15 | ! SUBROUTINE FOR METROPOLIS UPDATE OF CONFIGURATIONS
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| 16 | !
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| 17 | ! CALLS: energy,addang,grnd,dummy (function provided as argument)
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| 18 | !
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| 19 | include 'INCL.H'
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| 20 | include 'INCP.H'
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| 21 | include 'incl_lund.h'
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| 22 |
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| 23 | double precision eol, energy, grnd, dv, addang, enw, delta, dummy
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| 24 | double precision rd, ex, acz, eol1
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| 25 |
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| 26 | integer nsw, iupstate, iupt, ivar, jv, iml, i, ncalls, nacalls
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| 27 |
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| 28 | external dummy
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| 29 | ! common/bet/beta
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| 30 | common/updstats/ncalls(5),nacalls(5)
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| 31 | integer updtch1, updtch2,bgs
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| 32 | double precision vrol(mxvr), gbol
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| 33 | !f2py intent(in, out) eol
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| 34 | !f2py intent(in, out) acz
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| 35 | eol = energy()
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| 36 | ! external rand
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| 37 | do nsw=1,nvr
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| 38 | ! Loop over dihedrals
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| 39 | !
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| 40 | iupstate=0
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| 41 | iupt=1
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| 42 | if (rndord) then
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| 43 | ivar = 1+int(nvr*grnd())
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| 44 | else
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| 45 | ivar=nsw
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| 46 | endif
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| 47 | jv = idvr(ivar)
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| 48 | if (nmvr(jv)(1:1).eq.'x') then
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| 49 | iupt=1
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| 50 | else
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| 51 | if (upchswitch.eq.0) then
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| 52 | iupt=1
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| 53 | else if (upchswitch.eq.1) then
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| 54 | iupt=updtch1(ivar,beta)
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| 55 | else
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| 56 | iupt=updtch2(ivar,beta)
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| 57 | endif
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| 58 | endif
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| 59 | if (iupt.eq.2) then
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| 60 | iupstate=bgs(eol,dummy)
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| 61 | else
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| 62 | ! Simple twist of
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| 63 | ! Get Proposal configuration
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| 64 | vrol=vlvr!(jv)
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| 65 | dv=axvr(jv)*(grnd()-0.5)
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| 66 | vlvr(jv)=addang(vrol(jv),dv)
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| 67 | !
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| 68 | ! Get dummy of proposal configuration
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| 69 | !
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| 70 | enw = energy()
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| 71 | !
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| 72 | delta = dummy(enw) - dummy(eol)
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| 73 | ! ___________________________ check acceptance criteria
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| 74 | if (delta.le.0.0d0) then
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| 75 | eol=enw
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| 76 | iupstate=1
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| 77 | else
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| 78 | rd=grnd()
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| 79 | delta = min(delta,100.0d0)
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| 80 | ex=exp( -delta )
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| 81 | if ( ex .ge. rd ) then
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| 82 | eol=enw
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| 83 | iupstate=1
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| 84 | else
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| 85 | vlvr=vrol
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| 86 | endif
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| 87 | endif
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| 88 | endif
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| 89 | acz=acz+iupstate*1.0
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| 90 | call accanalyze(iupt,iupstate)
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| 91 | end do
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| 92 |
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| 93 | ! Updates on relative position of different molecules when there are many
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| 94 | if (ntlml.gt.1) then
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| 95 | do iml=1, ntlml
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| 96 | do i=1,3
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| 97 | iupstate=0
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| 98 | gbol = gbpr(i, iml)
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| 99 | gbpr(i, iml) = gbpr(i, iml) + (grnd()-0.5)
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| 100 | if (boxsize.gt.0) then
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| 101 | if (gbpr(i, iml).gt.boxsize) then
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| 102 | gbpr(i, iml)=boxsize
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| 103 | elseif (gbpr(i, iml).lt.-boxsize) then
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| 104 | gbpr(i, iml)=-boxsize
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| 105 | endif
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| 106 | endif
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| 107 | !
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| 108 | ! Get dummy of proposal configuration
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| 109 | !
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| 110 | enw = energy()
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| 111 | !
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| 112 | delta = dummy(enw) - dummy(eol)
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| 113 | !
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| 114 | ! ____________________________ check acceptance criteria
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| 115 | !
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| 116 | if (delta.le.0.0d0) then
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| 117 | eol=enw
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| 118 | iupstate=1
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| 119 | else
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| 120 | rd=grnd()
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| 121 | delta = min(delta,100.0d0)
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| 122 | ex=exp( -delta )
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| 123 | if ( ex .ge. rd ) then
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| 124 | eol=enw
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| 125 | iupstate=1
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| 126 | else
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| 127 | gbpr(i, iml)=gbol
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| 128 | endif
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| 129 | endif
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| 130 | acz=acz+iupstate*1.0
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| 131 | call accanalyze(3,iupstate)
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| 132 | enddo
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| 133 | do i=4,6
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| 134 | iupstate=0
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| 135 | gbol = gbpr(i, iml)
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| 136 | if (i.eq.5) then ! global psi value must be in [-pi/2, pi/2]
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| 137 | gbpr(i, iml) = (grnd()-0.5) * pi
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| 138 | else
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| 139 | gbpr(i, iml) = (grnd()-0.5) * pi2
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| 140 | endif
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| 141 | !
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| 142 | ! Get dummy of proposal configuration
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| 143 | !
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| 144 | enw = energy()
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| 145 | !
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| 146 | delta = dummy(enw) - dummy(eol)
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| 147 | !
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| 148 | ! ____________________________ check acceptance criteria
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| 149 | !
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| 150 | if (delta.le.0.0d0) then
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| 151 | eol=enw
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| 152 | iupstate=1
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| 153 | else
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| 154 | rd=grnd()
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| 155 | delta = min(delta,100.0d0)
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| 156 | ex=exp( -delta )
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| 157 | if ( ex .ge. rd ) then
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| 158 | eol=enw
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| 159 | iupstate=1
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| 160 | else
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| 161 | gbpr(i, iml)=gbol
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| 162 | endif
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| 163 | endif
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| 164 | acz=acz+iupstate*1.0
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| 165 | call accanalyze(4,iupstate)
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| 166 | enddo
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| 167 | enddo
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| 168 | endif
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| 169 | !
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| 170 | ! Re-calculate energy
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| 171 | !
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| 172 | enw = energy()
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| 173 | if(abs(eol-enw).gt.0.000001) then
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| 174 | write(*,*) 'metropolis: eol,enw,difference:', eol, enw, eol-enw
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| 175 | if (eol.lt.100000) then
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| 176 | stop 'metropolis: eol and enw difference unacceptable'
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| 177 | endif
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| 178 | endif
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| 179 | !
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| 180 | eol1 = eol
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| 181 | return
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| 182 | !
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| 183 | end
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| 184 |
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| 185 | subroutine accanalyze(iuptype,iupdstate)
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| 186 | integer ncalls, nacalls, iupdstate, iuptype
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| 187 | common/updstats/ncalls(5),nacalls(5)
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| 188 | ncalls(5)=ncalls(5)+1
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| 189 | nacalls(5)=nacalls(5)+iupdstate
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| 190 | ncalls(iuptype)=ncalls(iuptype)+1
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| 191 | nacalls(iuptype)=nacalls(iuptype)+iupdstate
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| 192 | end
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| 193 |
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| 194 |
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| 195 | integer function updtch1(iiii,bbbb)
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| 196 | logical rndord
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| 197 | integer upchswitch, iiii
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| 198 | double precision bgsprob, grnd, bbbb
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| 199 | common /updchois/rndord,upchswitch,bgsprob
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| 200 | if (grnd().lt.bgsprob) then
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| 201 | updtch1=2
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| 202 | else
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| 203 | updtch1=1
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| 204 | endif
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| 205 | return
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| 206 | end
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| 207 |
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| 208 | integer function updtch2(iiii,bbbb)
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| 209 | integer iiii
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| 210 | double precision bbbb,curprob, grnd,up2bmax,up2bmin
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| 211 |
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| 212 | common/updtparam/up2bmax,up2bmin
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| 213 | curprob=(bbbb-up2bmin)/(up2bmax-up2bmin)
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| 214 | if (grnd().lt.curprob) then
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| 215 | updtch2=2
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| 216 | else
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| 217 | updtch2=1
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| 218 | endif
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| 219 | end
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| 220 | block data updtchs
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| 221 | integer ncalls, nacalls
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| 222 | double precision up2bmax, up2bmin
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| 223 | common/updtparam/up2bmax,up2bmin
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| 224 | data up2bmax,up2bmin/4.0d0,0.5d0/
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| 225 | common/updstats/ncalls(5),nacalls(5)
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| 226 | data ncalls/5*0/
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| 227 | data nacalls/5*0/
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| 228 | end
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