- Timestamp:
- 11/19/09 11:29:48 (14 years ago)
- Branches:
- master
- Children:
- 7137e5d
- Parents:
- 32289cd
- File:
-
- 1 edited
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opereg.f
r32289cd r38d77eb 54 54 ntlvr=nvrml(nml) 55 55 if (ntlvr.eq.0) then 56 write ( *,'(a,i4)')56 write (logString, '(a,i4)') 57 57 & ' opereg> No variables defined in molecule #',nml 58 58 return … … 330 330 gdn = ( enyreg(nml) - eyrg ) / del 331 331 332 write ( *,*) ' Gb. var #',(ii+i),': ',gdeygb(ii+i),gdn,332 write (logString, *) ' Gb. var #',(ii+i),': ',gdeygb(ii+i),gdn, 333 333 & abs(gdn-gdeygb(ii+i)) 334 334 ! ----------------------------- restore … … 382 382 gda=gdeyrg(iv) ! analytical der. 383 383 384 write ( *,'(1x,2a,2(e12.6,a))') nmvr(iv),': ',gda,' (',384 write (logString, '(1x,2a,2(e12.6,a))') nmvr(iv),': ',gda,' (', 385 385 & abs(gda-gdn),')' 386 386
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