1 | ! **************************************************************
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2 | !
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3 | ! This file contains the subroutines: minim,move
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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 minim(imin, maxit, eps)
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14 |
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15 | ! ......................................................................
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16 | ! PURPOSE: Use minimizers
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17 | !
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18 | ! imin = 1: use Quasi-Newton
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19 | ! imin = 2: use Conjugated Gradients
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20 | !
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21 | ! @param maxit maximum number of iterations
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22 | ! @param eps acceptance criterium
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23 | !Institute
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24 | ! CALLS: difang,energy,gradient, mincjg,minqsn, nursvr
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25 | ! ......................................................................
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26 |
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27 | include 'INCL.H'
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28 | !f2py intent(in) imin
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29 | !f2py intent(in) maxit
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30 | !f2py intent(in) eps
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31 | integer msvmx
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32 |
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33 | integer imin
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34 |
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35 | integer maxit
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36 |
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37 | integer nursvr
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38 | double precision energy, difang
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39 |
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40 | integer ngbvr, msv, i, j, mxop, n6, n3, n, n1, n2, n5, n4
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41 | integer ntlvr, nop, nv
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42 |
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43 | double precision eps, acc, esm, gdey2, gbpro, gdvr, gdrg2, scl
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44 | double precision vlvrn, w, vlvro, vr
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45 |
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46 | parameter (msvmx=mxvr*(mxvr+5)/(2*(2*mxvr+1)),
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47 | & msv = 50 )
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48 |
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49 | dimension w(mxvr*(mxvr+13)/2)
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50 |
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51 | dimension vlvrn(mxvr),vlvro(mxvr),gdvr(mxvr),scl(mxvr)
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52 |
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53 | ! --------------------------- new
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54 | dimension gbpro(6,mxml)
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55 |
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56 | mxop=maxit
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57 | acc=eps
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58 |
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59 | if (msv.gt.msvmx) then
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60 | write (*,'(a,i5)') ' minreg> parameter MSV > ',msvmx
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61 | stop
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62 | endif
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63 |
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64 | ! ----------------------- energy & gradient
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65 |
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66 | call gradient()
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67 |
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68 | write(*,'(/,a,/)') ' Energy BEFORE minimization:'
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69 |
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70 | if (ireg.eq.0) then
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71 |
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72 | write (*,'(a,e12.5,/,3(a,e11.4),/,2(a,e11.4),/)') ' Total: ',
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73 | & eysm,
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74 | & ' Coulomb: ',eyel,' Lennard-Jones: ',eyvw,' HB: ',eyhb,
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75 | & ' Variables: ',eyvr,' Solvatation: ',eysl
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76 |
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77 | else
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78 |
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79 |
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80 | write (*,'(a,e12.5,/,3(a,e11.4),/,3(a,e11.4),/)') ' Total: ',
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81 | & wtey*eysm + wtrg*eyrg,
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82 | & ' Coulomb: ',eyel,' Lennard-Jones: ',eyvw,' HB: ',eyhb,
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83 | & ' Variables: ',eyvr,' Solvatation: ',eysl,
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84 | & ' Regularization: ',eyrg
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85 |
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86 | endif
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87 |
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88 | ! --------------------------------------- variables
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89 |
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90 | ntlvr=ivrml1(ntlml)+nvrml(ntlml)-1
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91 | nv=0
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92 |
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93 | gdey2=0.d0
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94 | gdrg2=0.d0
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95 |
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96 | do i=1,ntlvr
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97 | if (.not.fxvr(i)) then
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98 |
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99 | nv=nv+1
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100 |
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101 | vlvrn(nv) = vlvr(i)
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102 |
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103 | scl(nv) = 1.d0 ! scale grad_i
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104 |
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105 | if (ireg.eq.0) then
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106 | gdvr(nv) = gdeyvr(i)
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107 | else
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108 | gdvr(nv) = wtey*gdeyvr(i)+wtrg*gdeyrg(i)
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109 | gdrg2 = gdrg2+gdeyrg(i)**2
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110 | endif
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111 |
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112 | gdey2=gdey2+gdeyvr(i)**2
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113 |
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114 | endif
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115 |
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116 | vlvro(i)=vlvr(i)
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117 | enddo
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118 |
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119 | n=nv
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120 |
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121 | if (ireg.eq.0) then
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122 |
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123 | esm=eysm
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124 |
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125 | else
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126 |
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127 | ngbvr=0
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128 |
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129 | do i=1,ntlml
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130 | do j=1,6
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131 |
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132 | n=n+1
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133 | ngbvr=ngbvr+1
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134 |
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135 | vlvrn(n) = gbpr(j,i)
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136 | scl(n) = 1.d0 ! Scale
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137 |
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138 | gbpro(j,i) = gbpr(j,i) ! save
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139 |
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140 | gdvr(n) = wtrg*gdeygb(ngbvr)
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141 |
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142 | gdrg2=gdrg2+gdeygb(ngbvr)**2
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143 | enddo
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144 | enddo
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145 |
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146 | ! if (abs(wtrg-1.d0).gt.1.d-4.and.abs(wtey-1.d0).gt.1.d-4) then
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147 | ! gdey2 = max(acc,gdey2)
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148 | ! gdrg2 = max(acc,gdrg2)
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149 | ! wtrg = wtrg * sqrt(gdey2/gdrg2)
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150 | ! write(*,*) ' --> Wt_energy = ',wtey,' Wt_regul. = ',wtrg
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151 | ! write(*,*) ' '
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152 | ! endif
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153 |
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154 | esm=wtey*eysm+wtrg*eyrg
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155 |
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156 | endif
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157 |
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158 |
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159 | if (imin.eq.1) then ! Quasi-Newton
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160 |
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161 | n1=1+(n*(n+1))/2
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162 | n2=n1+n
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163 | n3=n2+n
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164 | n4=n3+n
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165 | n5=n4+n
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166 | n6=n5+n
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167 |
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168 | call minqsn(n,mxvr,vlvrn,esm,gdvr,scl,acc,w,w(n1),w(n2),
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169 | & w(n3),w(n4),w(n5),w(n6),mxop,nop)
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170 |
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171 | elseif (imin.eq.2) then ! Conjugated Gradients
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172 |
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173 | n1=1+n
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174 | n2=n1+n
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175 | n3=n2+n
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176 | n4=n3+n
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177 | n5=n4+n
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178 |
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179 | call mincjg(n,mxvr,vlvrn,esm,gdvr,acc,w,w(n1),w(n2), ! no 'scl'
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180 | & w(n3),w(n4),w(n5),mxop,nop)
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181 |
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182 | endif
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183 |
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184 |
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185 | if (nop.lt.mxop) then
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186 | write (*,'(a)') ' ---- CONVERGENCE ----'
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187 | else
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188 | write (*,'(a)') '---- STEP LIMIT ----'
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189 | endif
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190 |
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191 |
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192 | write (*,'(/,2a,/)') ' Final energies ',
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193 | & '__________________________________________________'
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194 |
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195 | eysm = energy()
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196 |
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197 | if (ireg.eq.0) then
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198 |
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199 | write (*,'(a,e12.5,/,3(a,e11.4),/,2(a,e11.4))') ' Total: ',eysm,
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200 | & ' Coulomb: ',eyel,' Lennard-Jones: ',eyvw,' HB: ',eyhb,
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201 | & ' Variables: ',eyvr,' Solvatation: ',eysl
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202 |
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203 | else
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204 |
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205 | write (*,'(a,e12.5,/,3(a,e11.4),/,3(a,e11.4))') ' Total: ',
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206 | & wtey*eysm + wtrg*eyrg,
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207 | & ' Coulomb: ',eyel,' Lennard-Jones: ',eyvw,' HB: ',eyhb,
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208 | & ' Variables: ',eyvr,' Solvatation: ',eysl,
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209 | & ' Regularization: ',eyrg
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210 |
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211 | endif
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212 |
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213 | write (*,'(/,a,/)') ' Variables _________________'
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214 |
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215 | nv = 0
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216 | do i=1,ntlvr !! nvr
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217 | if (.not.fxvr(i)) then
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218 |
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219 | nv=nv+1
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220 | vr=vlvrn(nv)
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221 | if (abs(vr).gt.pi) vr=vr-sign(pi2,vr)
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222 |
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223 | write (*,'(1x,a,1x,i4,f8.1,a,f5.1,a)') nmvr(i),nursvr(i),
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224 | & vr*crd,' (',abs(difang(vr,vlvro(i)))*crd,')'
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225 |
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226 | vlvr(i) = vr
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227 | endif
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228 | enddo
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229 |
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230 |
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231 | if (ireg.ne.0) then
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232 |
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233 | write (*,'(/,a,/)') ' Global Variables ___________'
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234 |
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235 | do i=1,ntlml
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236 | write(*,*) ' Molecule #',i,' old new'
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237 | do j=1,3
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238 | write(*,*) gbpro(j,i),' ',gbpr(j,i)
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239 | enddo
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240 | do j=4,6
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241 | write(*,*) gbpro(j,i)*crd,' ',gbpr(j,i)*crd
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242 | enddo
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243 | enddo
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244 |
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245 | endif
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246 |
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247 | write (*,'(/,2a)') ' Gradient ',
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248 | & '______________________________________________________________'
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249 |
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250 | write (*,'(8(1x,f8.3))') (gdvr(i),i=1,nv)
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251 |
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252 | if (ireg.ne.0) then
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253 |
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254 | write (*,*) ' -------------- global variables ------------'
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255 | write (*,'(6(1x,f8.3))') (gdvr(i+nv),i=1,ngbvr)
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256 |
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257 | endif
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258 |
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259 | return
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260 | end
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261 | ! ********************************************
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262 | subroutine move(nop,nvr1,esm,vlvrn,gdvr)
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263 | !
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264 | ! CALLS: gradient
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265 | !
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266 | include 'INCL.H'
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267 | integer ngbvr
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268 |
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269 | integer nop
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270 |
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271 | integer nvr1
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272 |
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273 | double precision esm
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274 |
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275 | double precision vlvrn
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276 |
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277 | double precision gdvr, gdsmey, gdsmrg
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278 |
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279 | integer i, ii, j, ntlvr, n
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280 |
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281 | dimension vlvrn(mxvr),gdvr(mxvr)
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282 |
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283 |
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284 | ! ------------------------ compile & new variables
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285 |
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286 | ntlvr=ivrml1(ntlml)+nvrml(ntlml)-1
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287 | n=0
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288 |
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289 | do i=1,ntlvr
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290 | if (.not.fxvr(i)) then
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291 | n=n+1
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292 | vlvr(i)=vlvrn(n)
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293 | endif
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294 | enddo
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295 |
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296 | if (ireg.ne.0) then
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297 |
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298 | ii=0
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299 | do i=1,ntlml
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300 | do j=1,6 ! global vars.
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301 | ii=ii+1
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302 | gbpr(j,i)=vlvrn(ii+n)
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303 | enddo
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304 | enddo
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305 |
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306 | endif
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307 |
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308 | ! -------------------------- new minimz. gradient
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309 |
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310 | call gradient()
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311 |
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312 | gdsmey=0.d0
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313 | gdsmrg=0.d0
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314 |
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315 | n=0
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316 |
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317 | do i=1,ntlvr
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318 | if (.not.fxvr(i)) then
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319 | n=n+1
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320 |
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321 | if (ireg.eq.0) then
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322 | gdvr(n) = gdeyvr(i)
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323 | else
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324 | gdvr(n) = wtey*gdeyvr(i) + wtrg*gdeyrg(i)
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325 | gdsmrg = gdsmrg + gdeyrg(i)**2
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326 | endif
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327 |
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328 | gdsmey = gdsmey + gdeyvr(i)**2
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329 |
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330 | endif
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331 | enddo
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332 |
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333 |
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334 | if (ireg.eq.0) then
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335 |
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336 | esm=eysm
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337 |
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338 | write (*,'(a,i5,a,2(e13.6,a))') ' Step ',nop,': energy ',esm
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339 | & ,' (',gdsmey,' )'
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340 |
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341 | else
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342 |
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343 | ii=0
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344 | do i=1,ntlml ! global vars.
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345 | do j=1,6
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346 | n=n+1
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347 | ii=ii+1
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348 |
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349 | gdvr(n) = wtrg*gdeygb(ii)
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350 | gdsmrg = gdsmrg+gdeygb(ii)**2
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351 |
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352 | enddo
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353 | enddo
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354 |
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355 | esm=wtey*eysm+wtrg*eyrg
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356 |
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357 | write (*,'(a,i5,a,3(e13.6,a))') ' Step ',nop,': energy ',esm
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358 | & ,' (',gdsmey,',',gdsmrg,' )'
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359 |
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360 | endif
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361 |
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362 | return
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363 | end
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364 |
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