1 | ! **************************************************************
|
---|
2 | !
|
---|
3 | ! This file contains the subroutines: minim,move
|
---|
4 | !
|
---|
5 | ! Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
|
---|
6 | ! Shura Hayryan, Chin-Ku
|
---|
7 | ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
|
---|
8 | ! Jan H. Meinke, Sandipan Mohanty
|
---|
9 | !
|
---|
10 | ! **************************************************************
|
---|
11 |
|
---|
12 |
|
---|
13 | subroutine minim(imin, maxit, eps)
|
---|
14 |
|
---|
15 | ! ......................................................................
|
---|
16 | ! PURPOSE: Use minimizers
|
---|
17 | !
|
---|
18 | ! imin = 1: use Quasi-Newton
|
---|
19 | ! imin = 2: use Conjugated Gradients
|
---|
20 | !
|
---|
21 | ! @param maxit maximum number of iterations
|
---|
22 | ! @param eps acceptance criterium
|
---|
23 | !Institute
|
---|
24 | ! CALLS: difang,energy,gradient, mincjg,minqsn, nursvr
|
---|
25 | ! ......................................................................
|
---|
26 |
|
---|
27 | include 'INCL.H'
|
---|
28 | !f2py intent(in) imin
|
---|
29 | !f2py intent(in) maxit
|
---|
30 | !f2py intent(in) eps
|
---|
31 | parameter (msvmx=mxvr*(mxvr+5)/(2*(2*mxvr+1)),
|
---|
32 | & msv = 50 )
|
---|
33 |
|
---|
34 | dimension w(mxvr*(mxvr+13)/2)
|
---|
35 |
|
---|
36 | dimension vlvrn(mxvr),vlvro(mxvr),gdvr(mxvr),scl(mxvr)
|
---|
37 |
|
---|
38 | ! --------------------------- new
|
---|
39 | dimension gbpro(6,mxml)
|
---|
40 |
|
---|
41 | mxop=maxit
|
---|
42 | acc=eps
|
---|
43 |
|
---|
44 | if (msv.gt.msvmx) then
|
---|
45 | write (*,'(a,i5)') ' minreg> parameter MSV > ',msvmx
|
---|
46 | stop
|
---|
47 | endif
|
---|
48 |
|
---|
49 | ! ----------------------- energy & gradient
|
---|
50 |
|
---|
51 | call gradient()
|
---|
52 |
|
---|
53 | write(*,'(/,a,/)') ' Energy BEFORE minimization:'
|
---|
54 |
|
---|
55 | if (ireg.eq.0) then
|
---|
56 |
|
---|
57 | write (*,'(a,e12.5,/,3(a,e11.4),/,2(a,e11.4),/)') ' Total: ',
|
---|
58 | & eysm,
|
---|
59 | & ' Coulomb: ',eyel,' Lennard-Jones: ',eyvw,' HB: ',eyhb,
|
---|
60 | & ' Variables: ',eyvr,' Solvatation: ',eysl
|
---|
61 |
|
---|
62 | else
|
---|
63 |
|
---|
64 |
|
---|
65 | write (*,'(a,e12.5,/,3(a,e11.4),/,3(a,e11.4),/)') ' Total: ',
|
---|
66 | & wtey*eysm + wtrg*eyrg,
|
---|
67 | & ' Coulomb: ',eyel,' Lennard-Jones: ',eyvw,' HB: ',eyhb,
|
---|
68 | & ' Variables: ',eyvr,' Solvatation: ',eysl,
|
---|
69 | & ' Regularization: ',eyrg
|
---|
70 |
|
---|
71 | endif
|
---|
72 |
|
---|
73 | ! --------------------------------------- variables
|
---|
74 |
|
---|
75 | ntlvr=ivrml1(ntlml)+nvrml(ntlml)-1
|
---|
76 | nv=0
|
---|
77 |
|
---|
78 | gdey2=0.d0
|
---|
79 | gdrg2=0.d0
|
---|
80 |
|
---|
81 | do i=1,ntlvr
|
---|
82 | if (.not.fxvr(i)) then
|
---|
83 |
|
---|
84 | nv=nv+1
|
---|
85 |
|
---|
86 | vlvrn(nv) = vlvr(i)
|
---|
87 |
|
---|
88 | scl(nv) = 1.d0 ! scale grad_i
|
---|
89 |
|
---|
90 | if (ireg.eq.0) then
|
---|
91 | gdvr(nv) = gdeyvr(i)
|
---|
92 | else
|
---|
93 | gdvr(nv) = wtey*gdeyvr(i)+wtrg*gdeyrg(i)
|
---|
94 | gdrg2 = gdrg2+gdeyrg(i)**2
|
---|
95 | endif
|
---|
96 |
|
---|
97 | gdey2=gdey2+gdeyvr(i)**2
|
---|
98 |
|
---|
99 | endif
|
---|
100 |
|
---|
101 | vlvro(i)=vlvr(i)
|
---|
102 | enddo
|
---|
103 |
|
---|
104 | n=nv
|
---|
105 |
|
---|
106 | if (ireg.eq.0) then
|
---|
107 |
|
---|
108 | esm=eysm
|
---|
109 |
|
---|
110 | else
|
---|
111 |
|
---|
112 | ngbvr=0
|
---|
113 |
|
---|
114 | do i=1,ntlml
|
---|
115 | do j=1,6
|
---|
116 |
|
---|
117 | n=n+1
|
---|
118 | ngbvr=ngbvr+1
|
---|
119 |
|
---|
120 | vlvrn(n) = gbpr(j,i)
|
---|
121 | scl(n) = 1.d0 ! Scale
|
---|
122 |
|
---|
123 | gbpro(j,i) = gbpr(j,i) ! save
|
---|
124 |
|
---|
125 | gdvr(n) = wtrg*gdeygb(ngbvr)
|
---|
126 |
|
---|
127 | gdrg2=gdrg2+gdeygb(ngbvr)**2
|
---|
128 | enddo
|
---|
129 | enddo
|
---|
130 |
|
---|
131 | ! if (abs(wtrg-1.d0).gt.1.d-4.and.abs(wtey-1.d0).gt.1.d-4) then
|
---|
132 | ! gdey2 = max(acc,gdey2)
|
---|
133 | ! gdrg2 = max(acc,gdrg2)
|
---|
134 | ! wtrg = wtrg * sqrt(gdey2/gdrg2)
|
---|
135 | ! write(*,*) ' --> Wt_energy = ',wtey,' Wt_regul. = ',wtrg
|
---|
136 | ! write(*,*) ' '
|
---|
137 | ! endif
|
---|
138 |
|
---|
139 | esm=wtey*eysm+wtrg*eyrg
|
---|
140 |
|
---|
141 | endif
|
---|
142 |
|
---|
143 |
|
---|
144 | if (imin.eq.1) then ! Quasi-Newton
|
---|
145 |
|
---|
146 | n1=1+(n*(n+1))/2
|
---|
147 | n2=n1+n
|
---|
148 | n3=n2+n
|
---|
149 | n4=n3+n
|
---|
150 | n5=n4+n
|
---|
151 | n6=n5+n
|
---|
152 |
|
---|
153 | call minqsn(n,mxvr,vlvrn,esm,gdvr,scl,acc,w,w(n1),w(n2),
|
---|
154 | & w(n3),w(n4),w(n5),w(n6),mxop,nop)
|
---|
155 |
|
---|
156 | elseif (imin.eq.2) then ! Conjugated Gradients
|
---|
157 |
|
---|
158 | n1=1+n
|
---|
159 | n2=n1+n
|
---|
160 | n3=n2+n
|
---|
161 | n4=n3+n
|
---|
162 | n5=n4+n
|
---|
163 |
|
---|
164 | call mincjg(n,mxvr,vlvrn,esm,gdvr,acc,w,w(n1),w(n2), ! no 'scl'
|
---|
165 | & w(n3),w(n4),w(n5),mxop,nop)
|
---|
166 |
|
---|
167 | endif
|
---|
168 |
|
---|
169 |
|
---|
170 | if (nop.lt.mxop) then
|
---|
171 | write (*,'(a)') ' ---- CONVERGENCE ----'
|
---|
172 | else
|
---|
173 | write (*,'(a)') '---- STEP LIMIT ----'
|
---|
174 | endif
|
---|
175 |
|
---|
176 |
|
---|
177 | write (*,'(/,2a,/)') ' Final energies ',
|
---|
178 | & '__________________________________________________'
|
---|
179 |
|
---|
180 | eysm = energy()
|
---|
181 |
|
---|
182 | if (ireg.eq.0) then
|
---|
183 |
|
---|
184 | write (*,'(a,e12.5,/,3(a,e11.4),/,2(a,e11.4))') ' Total: ',eysm,
|
---|
185 | & ' Coulomb: ',eyel,' Lennard-Jones: ',eyvw,' HB: ',eyhb,
|
---|
186 | & ' Variables: ',eyvr,' Solvatation: ',eysl
|
---|
187 |
|
---|
188 | else
|
---|
189 |
|
---|
190 | write (*,'(a,e12.5,/,3(a,e11.4),/,3(a,e11.4))') ' Total: ',
|
---|
191 | & wtey*eysm + wtrg*eyrg,
|
---|
192 | & ' Coulomb: ',eyel,' Lennard-Jones: ',eyvw,' HB: ',eyhb,
|
---|
193 | & ' Variables: ',eyvr,' Solvatation: ',eysl,
|
---|
194 | & ' Regularization: ',eyrg
|
---|
195 |
|
---|
196 | endif
|
---|
197 |
|
---|
198 | write (*,'(/,a,/)') ' Variables _________________'
|
---|
199 |
|
---|
200 | nv = 0
|
---|
201 | do i=1,ntlvr !! nvr
|
---|
202 | if (.not.fxvr(i)) then
|
---|
203 |
|
---|
204 | nv=nv+1
|
---|
205 | vr=vlvrn(nv)
|
---|
206 | if (abs(vr).gt.pi) vr=vr-sign(pi2,vr)
|
---|
207 |
|
---|
208 | write (*,'(1x,a,1x,i4,f8.1,a,f5.1,a)') nmvr(i),nursvr(i),
|
---|
209 | & vr*crd,' (',abs(difang(vr,vlvro(i)))*crd,')'
|
---|
210 |
|
---|
211 | vlvr(i) = vr
|
---|
212 | endif
|
---|
213 | enddo
|
---|
214 |
|
---|
215 |
|
---|
216 | if (ireg.ne.0) then
|
---|
217 |
|
---|
218 | write (*,'(/,a,/)') ' Global Variables ___________'
|
---|
219 |
|
---|
220 | do i=1,ntlml
|
---|
221 | write(*,*) ' Molecule #',i,' old new'
|
---|
222 | do j=1,3
|
---|
223 | write(*,*) gbpro(j,i),' ',gbpr(j,i)
|
---|
224 | enddo
|
---|
225 | do j=4,6
|
---|
226 | write(*,*) gbpro(j,i)*crd,' ',gbpr(j,i)*crd
|
---|
227 | enddo
|
---|
228 | enddo
|
---|
229 |
|
---|
230 | endif
|
---|
231 |
|
---|
232 | write (*,'(/,2a)') ' Gradient ',
|
---|
233 | & '______________________________________________________________'
|
---|
234 |
|
---|
235 | write (*,'(8(1x,f8.3))') (gdvr(i),i=1,nv)
|
---|
236 |
|
---|
237 | if (ireg.ne.0) then
|
---|
238 |
|
---|
239 | write (*,*) ' -------------- global variables ------------'
|
---|
240 | write (*,'(6(1x,f8.3))') (gdvr(i+nv),i=1,ngbvr)
|
---|
241 |
|
---|
242 | endif
|
---|
243 |
|
---|
244 | return
|
---|
245 | end
|
---|
246 | ! ********************************************
|
---|
247 | subroutine move(nop,nvr1,esm,vlvrn,gdvr)
|
---|
248 | !
|
---|
249 | ! CALLS: gradient
|
---|
250 | !
|
---|
251 | include 'INCL.H'
|
---|
252 |
|
---|
253 | dimension vlvrn(mxvr),gdvr(mxvr)
|
---|
254 |
|
---|
255 |
|
---|
256 | ! ------------------------ compile & new variables
|
---|
257 |
|
---|
258 | ntlvr=ivrml1(ntlml)+nvrml(ntlml)-1
|
---|
259 | n=0
|
---|
260 |
|
---|
261 | do i=1,ntlvr
|
---|
262 | if (.not.fxvr(i)) then
|
---|
263 | n=n+1
|
---|
264 | vlvr(i)=vlvrn(n)
|
---|
265 | endif
|
---|
266 | enddo
|
---|
267 |
|
---|
268 | if (ireg.ne.0) then
|
---|
269 |
|
---|
270 | ii=0
|
---|
271 | do i=1,ntlml
|
---|
272 | do j=1,6 ! global vars.
|
---|
273 | ii=ii+1
|
---|
274 | gbpr(j,i)=vlvrn(ii+n)
|
---|
275 | enddo
|
---|
276 | enddo
|
---|
277 |
|
---|
278 | endif
|
---|
279 |
|
---|
280 | ! -------------------------- new minimz. gradient
|
---|
281 |
|
---|
282 | call gradient()
|
---|
283 |
|
---|
284 | gdsmey=0.d0
|
---|
285 | gdsmrg=0.d0
|
---|
286 |
|
---|
287 | n=0
|
---|
288 |
|
---|
289 | do i=1,ntlvr
|
---|
290 | if (.not.fxvr(i)) then
|
---|
291 | n=n+1
|
---|
292 |
|
---|
293 | if (ireg.eq.0) then
|
---|
294 | gdvr(n) = gdeyvr(i)
|
---|
295 | else
|
---|
296 | gdvr(n) = wtey*gdeyvr(i) + wtrg*gdeyrg(i)
|
---|
297 | gdsmrg = gdsmrg + gdeyrg(i)**2
|
---|
298 | endif
|
---|
299 |
|
---|
300 | gdsmey = gdsmey + gdeyvr(i)**2
|
---|
301 |
|
---|
302 | endif
|
---|
303 | enddo
|
---|
304 |
|
---|
305 |
|
---|
306 | if (ireg.eq.0) then
|
---|
307 |
|
---|
308 | esm=eysm
|
---|
309 |
|
---|
310 | write (*,'(a,i5,a,2(e13.6,a))') ' Step ',nop,': energy ',esm
|
---|
311 | & ,' (',gdsmey,' )'
|
---|
312 |
|
---|
313 | else
|
---|
314 |
|
---|
315 | ii=0
|
---|
316 | do i=1,ntlml ! global vars.
|
---|
317 | do j=1,6
|
---|
318 | n=n+1
|
---|
319 | ii=ii+1
|
---|
320 |
|
---|
321 | gdvr(n) = wtrg*gdeygb(ii)
|
---|
322 | gdsmrg = gdsmrg+gdeygb(ii)**2
|
---|
323 |
|
---|
324 | enddo
|
---|
325 | enddo
|
---|
326 |
|
---|
327 | esm=wtey*eysm+wtrg*eyrg
|
---|
328 |
|
---|
329 | write (*,'(a,i5,a,3(e13.6,a))') ' Step ',nop,': energy ',esm
|
---|
330 | & ,' (',gdsmey,',',gdsmrg,' )'
|
---|
331 |
|
---|
332 | endif
|
---|
333 |
|
---|
334 | return
|
---|
335 | end
|
---|
336 |
|
---|