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H A D | 20010519-1.f | 5 1 PARDDV,DDV,DDM,PARDDF,DDF,PARDDE,DDEV,DD1BLK, 670 REAL(KIND=8) DDV(NAT3,*),PARDDV(PARDIM,*),DDM(*),DDS(*) local in subroutine:NMDIMB 768 C Fill DDV with six translation-rotation vectors 770 CALL TRROT(X,Y,Z,DDV,NAT3,1,DDM) 771 CALL CPARAY(HEAP(TRAROT),DDV,NAT3,1,6,1) 816 C Put the PARDDV vectors into DDV and replace the elements which do 819 CALL ADJNME(DDV,PARDDV,NAT3,NDIM,NFRE,NFRET,IS1,IS2) 849 CALL ORTHNM(1,NFRET,NFRET,DDV,NAT3,LPURG,TOLER) 852 C Do reduced basis diagonalization using the DDV vectors 866 CALL WRTNMD(LCARD,1,NFRET,NAT3,DDV,DDSC [all...] |
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