| /dports/science/tinker/tinker/source/ |
| H A D | scan.f | 40 real*8 minimum,grdmin,range
99 grdmin = -1.0d0
107 read (input,90) grdmin
110 if (grdmin .le. 0.0d0) grdmin = 0.0001d0
187 real*8 minimum,grdmin local
197 eps = grdmin
501 real*8 minimum,grdmin local
605 real*8 grdmin,oldgrd local
654 oldgrd = grdmin
657 grdmin = 3.0
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| H A D | pssrot.f | 44 real*8 minimum,grdmin
146 grdmin = -1.0d0
150 if (grdmin .le. 0.0d0) then
154 read (input,140) grdmin
157 if (grdmin .le. 0.0d0) grdmin = 0.0001d0
286 subroutine moderot (neigen,minimum,grdmin) argument
294 real*8 minimum,grdmin local
458 real*8 minimum,grdmin local
497 call localrot (minimum,grdmin)
531 subroutine localrot (minimum,grdmin) argument
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| H A D | pss.f | 41 real*8 minimum,grdmin
199 grdmin = -1.0d0
203 if (grdmin .le. 0.0d0) then
207 read (input,200) grdmin
210 if (grdmin .le. 0.0d0) grdmin = 0.0001d0
394 real*8 minimum,grdmin
524 real*8 minimum,grdmin
763 real*8 minimum,grdmin
855 real*8 minimum,grdmin
950 real*8 grdmin
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| H A D | pssrigid.f | 45 real*8 minimum,grdmin
148 grdmin = -1.0d0
152 if (grdmin .le. 0.0d0) then
156 read (input,140) grdmin
159 if (grdmin .le. 0.0d0) grdmin = 0.0001d0
307 subroutine modergd (neigen,minimum,grdmin) argument
318 real*8 minimum,grdmin local
518 real*8 minimum,grdmin local
565 call localrgd (minimum,grdmin)
599 subroutine localrgd (minimum,grdmin) argument
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| H A D | optrigid.f | 31 real*8 grdmin,grms,gnorm
59 grdmin = -1.0d0
61 if (exist) read (string,*,err=10,end=10) grdmin
63 if (grdmin .le. 0.0d0) then
67 read (input,30) grdmin
70 if (grdmin .eq. 0.0d0) grdmin = 0.01d0
98 call ocvm (nvar,xx,minimum,grdmin,optrigid1,optsave)
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| H A D | minirot.f | 31 real*8 grdmin,grms,gnorm
54 grdmin = -1.0d0
56 if (exist) read (string,*,err=10,end=10) grdmin
58 if (grdmin .le. 0.0d0) then
62 read (input,30) grdmin
65 if (grdmin .eq. 0.0d0) grdmin = 0.01d0
101 call lbfgs (nomega,xx,minimum,grdmin,minirot1,optsave)
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| H A D | optirot.f | 31 real*8 grdmin,gnorm,grms
54 grdmin = -1.0d0
56 if (exist) read (string,*,err=10,end=10) grdmin
58 if (grdmin .le. 0.0d0) then
62 read (input,30) grdmin
65 if (grdmin .eq. 0.0d0) grdmin = 0.01d0
101 call ocvm (nomega,xx,minimum,grdmin,optirot1,optsave)
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| H A D | minrigid.f | 31 real*8 grdmin,grms,gnorm
59 grdmin = -1.0d0
61 if (exist) read (string,*,err=10,end=10) grdmin
63 if (grdmin .le. 0.0d0) then
67 read (input,30) grdmin
70 if (grdmin .eq. 0.0d0) grdmin = 0.01d0
98 call lbfgs (nvar,xx,minimum,grdmin,minrigid1,optsave)
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| H A D | optimize.f | 32 real*8 grdmin,gnorm,grms
61 grdmin = -1.0d0
63 if (exist) read (string,*,err=10,end=10) grdmin
65 if (grdmin .le. 0.0d0) then
69 read (input,30) grdmin
72 if (grdmin .le. 0.0d0) grdmin = 0.01d0
120 call ocvm (nvar,xx,minimum,grdmin,optimiz1,optsave)
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| H A D | minimize.f | 33 real*8 grdmin,gnorm,grms
62 grdmin = -1.0d0
64 if (exist) read (string,*,err=10,end=10) grdmin
66 if (grdmin .le. 0.0d0) then
70 read (input,30) grdmin
73 if (grdmin .le. 0.0d0) grdmin = 0.01d0
121 call lbfgs (nvar,xx,minimum,grdmin,minimiz1,optsave)
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| H A D | newtrot.f | 29 real*8 grdmin,gnorm,grms
98 grdmin = -1.0d0
100 if (exist) read (string,*,err=50,end=50) grdmin
102 if (grdmin .le. 0.0d0) then
106 read (input,70) grdmin
109 if (grdmin .le. 0.0d0) grdmin = 0.01d0
133 call tncg (mode,method,nomega,xx,minimum,grdmin,
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| H A D | critical.f | 32 real*8 epot,grdmin
74 grdmin = -1.0d0
76 if (exist) read (string,*,err=20,end=20) grdmin
78 if (grdmin .le. 0.0d0) then
82 read (input,40) grdmin
85 if (grdmin .le. 0.0d0) grdmin = 0.01d0
133 & grdmin,critical1,critsave)
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| H A D | sniffer.f | 50 real*8 grms,grdmin
109 grdmin = -1.0d0
111 if (exist) read (string,*,err=70,end=70) grdmin
113 if (grdmin .le. 0.0d0) then
116 read (input,90) grdmin
119 if (grdmin .le. 0.0d0) grdmin = 1.0d0
207 else if (gmin .le. grdmin) then
326 else if (gmin .le. grdmin) then
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| H A D | newton.f | 30 real*8 gnorm,grms,grdmin
99 grdmin = -1.0d0
101 if (exist) read (string,*,err=50,end=50) grdmin
103 if (grdmin .le. 0.0d0) then
107 read (input,70) grdmin
110 if (grdmin .le. 0.0d0) grdmin = 0.01d0
142 call tncg (mode,method,nvar,xx,minimum,grdmin,
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| H A D | monte.f | 48 real*8 grdmin,temper
184 grdmin = -1.0d0
186 if (exist) read (string,*,err=150,end=150) grdmin
188 if (grdmin .lt. 0.0d0) then
194 read (string,*,err=180,end=180) grdmin
196 if (grdmin .lt. 0.0d0) grdmin = 0.01
255 call mcmstep (minimum,grdmin)
351 call mcmstep (minimum,grdmin)
540 subroutine mcmstep (minimum,grdmin) argument
550 real*8 mcm1,minimum,grdmin local
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| H A D | path.f | 46 real*8 grdmin,potnrg
125 grdmin = -1.0d0
127 if (exist) read (string,*,err=40,end=40) grdmin
129 if (grdmin .le. 0.0d0) then
133 read (input,60) grdmin
136 if (grdmin .le. 0.0d0) grdmin = 0.1d0
276 call lbfgs (nvar,p,etot,grdmin,path1,optsave)
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| H A D | saddle.f | 36 real*8 saddle1,grdmin
168 grdmin = -1.0d0
170 if (exist) read (string,*,err=20,end=20) grdmin
172 if (grdmin .le. 0.0d0) then
175 read (input,40) grdmin
178 if (grdmin .le. 0.0d0) grdmin = 0.1d0
520 if (g_rms .lt. grdmin) then
569 if (g_rms .lt. grdmin) then
853 real*8 grdmin local
871 grdmin = 0.00001d0
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| H A D | xtalmin.f | 31 real*8 minimum,grdmin
74 grdmin = -1.0d0
76 if (exist) read (string,*,err=20,end=20) grdmin
78 if (grdmin .le. 0.0d0) then
82 read (input,40) grdmin
85 if (grdmin .le. 0.0d0) grdmin = 0.01d0
166 call ocvm (nvar,xx,minimum,grdmin,xtalmin1,optsave)
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| H A D | lbfgs.f | 46 subroutine lbfgs (nvar,x0,minimum,grdmin,fgvalue,optsave)
64 real*8 minimum,grdmin
246 if (g_rms .le. grdmin) then
365 if (g_rms .le. grdmin) then
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| H A D | xtalfit.f | 34 real*8 grdmin
108 grdmin = -1.0d0
110 if (exist) read (string,*,err=60,end=60) grdmin
112 if (grdmin .le. 0.0d0) then
116 read (input,80) grdmin
119 if (grdmin .le. 0.0d0) grdmin = 0.1d0
283 & grdmin,xtalerr,xtalwrt)
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| H A D | tncg.f | 96 subroutine tncg (mode,method,nvar,x0,minimum,grdmin, argument
118 real*8 f,fgvalue,grdmin
240 write (iout,60) mode,method,grdmin
295 if (g_rms .le. grdmin) then
422 if (g_rms .le. grdmin) then
475 if (g_rms.le.grdmin .or. f.le.fctmin) then
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| /dports/science/tinker/tinker/other/ |
| H A D | xtalmin.alt | 32 real*8 minimum,grdmin
55 grdmin = -1.0d0
57 if (exist) read (string,*,err=10,end=10) grdmin
59 if (grdmin .le. 0.0d0) then
63 read (input,30) grdmin
66 if (grdmin .le. 0.0d0) grdmin = 0.1d0
99 call tncg (mode,method,nvar,xx,minimum,grdmin,
119 if (grms .lt. grdmin) then
156 if (grms .gt. grdmin) then
162 call ocvm (nvar,x_lat,minimum,grdmin,xtallat1,optsave)
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| H A D | agda.f | 54 real*8 minimum,grdmin
218 grdmin = 0.0001d0
220 call tncg (mode,method,nvar,xx,minimum,grdmin,
453 real*8 grdmin,minimum
486 grdmin = 0.0001d0
493 call tncg (mode,method,nmin,xc,minimum,grdmin,
818 real*8 minimum,grdmin
839 grdmin = 0.0001d0
844 call lbfgs (nvar,xx,minimum,grdmin,gda2,optsave)
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| H A D | barkema.f | 21 real*8 minimum,grdmin
64 grdmin = 0.0001d0
68 call vmetric (nvar,xx,minimum,grdmin,art1,optsave)
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| H A D | lmqn.f | 72 subroutine lmqn (nvar,x,minimum,grdmin,fgvalue,optsave) argument
88 real*8 grdmin,fast local
296 if (g_rms .le. grdmin) then
537 if (g_rms .le. grdmin) then
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