Lines Matching refs:COOR
745 SUBROUTINE NUMDR1(DERIV,FUNVAL,COOR,CSTART,SYMCOR,DCOEFF,TSTGDR, argument
778 & COOR(3*NCOOR), SYMCOR(NCOOR,NCOOR),
936 CALL NMDER(DERIV,FUNVAL,COOR,CSTART,SYMCOR,ENTST,DCOEFF,GRIREP,
1197 CALL NMDER(DERIV,FUNVAL,COOR,CSTART,SYMCOR,ENTST,DCOEFF,GRIREP,
1294 SUBROUTINE NMDER(DERIV,FUNVAL,COOR,CSTART,SYMCOR,ENTST,DCOEFF, argument
1342 DIMENSION FUNVAL(NINTIN,NDIME), COOR(NCOOR), CSTART(NCOOR),
1550 & COOR,CSTART,WORK,WRKDLM,INDSTP,ICRIRP,
1585 CALL GTNPNT(FUNVAL,GRIREP,SYMCOR,EGRAD,EHESS,COOR,CSTART,WORK,
1788 SUBROUTINE GTNPNT(FUNVAL,GRIREP,SYMCOR,EGRAD,EHESS,COOR,CSTART, argument
1838 DIMENSION FUNVAL(NINTIN,NDIME), COOR (NCOOR), SYMCOR(NCOOR,NCOOR),
1855 CALL DCOPY(KDIM,CSTART,1,COOR,1)
1882 CALL STPCOR(COOR,COOR,SYMCOR,DISPLC,NCOOR,ICIN(IC),
1973 CALL UPD_MOLINP(COOR,MBKLIN,NMBKLN,LASTE)
2024 CALL TRMTOC(WORK(KTRAMT),COOR,WORK(KCRTPR),NCOOR,
2042 CALL TRFCGD(EGRAD,SYMCOR,COOR,WORK(KSEGRD),
2078 CALL TRFCHS(EHESS,SYMCOR,COOR,WORK(KSEHSS),
2132 SUBROUTINE UPD_MOLINP(COOR,MBKLIN,NMBKLN,LASTE) argument
2158 REAL*8 COOR(3,NCOOR/3)
2207 CRX = COOR(1,IATOM)
2208 CRY = COOR(2,IATOM)
2209 CRZ = COOR(3,IATOM)
2329 SUBROUTINE STPCOR(COOR,CSTART,SYMCOR,DISPLC,NCOOR,KPM,KSCOOR, argument
2334 DIMENSION COOR(NCOOR), CSTART(NCOOR), SYMCOR(NCOOR,NCOOR)
2348 COOR(ICOOR) = CSTART(ICOOR) + FAC*SYMCOR(ICOOR,KSCOOR)
2353 CALL OUTPUT(COOR,1,1,1,NCOOR,1,NCOOR,1,LUPRI)
6130 SUBROUTINE TRFCGD(EGRAD,SYMCOR,COOR,SEGRAD,WORK,NCOOR1,NCOOR2, argument
6143 & COOR(NCOOR1), WORK(LWORK)
6150 CALL TROCGD(EGRAD,COOR,SEGRAD,WORK(KCRPRG),WORK(KTRAMT),NCOOR1,
6162 SUBROUTINE TROCGD(EGRAD,COOR,TMPGRD,CRTPRG,TRAMAT,NCOOR,IPRINT) argument
6173 DIMENSION EGRAD (MXCOOR), COOR (NCOOR ), CRTPRG(NCOOR),
6178 CALL TRMTOC(TRAMAT,COOR,CRTPRG,NCOOR,IPRINT)
6227 SUBROUTINE TRFCHS(EHESS,SYMCOR,COOR,SEHESS,WORK,NCOOR1,NCOOR2, argument
6242 & COOR(NCOOR1), SEHESS(NCOOR1,NCOOR1), WORK(LWORK)
6249 CALL TROCHS(EHESS,COOR,SEHESS,WORK(KCRPRG),WORK(KTRAMT),NCOOR1,
6261 SUBROUTINE TROCHS(EHESS,COOR,TMPHES,CRTPRG,TRAMAT,NCOOR,IPRINT) argument
6273 DIMENSION EHESS (MXCOOR,MXCOOR), COOR(NCOOR), CRTPRG(NCOOR),
6278 CALL TRMTOC(TRAMAT,COOR,CRTPRG,NCOOR,IPRINT)
6365 SUBROUTINE TRMTOC(TRAMAT,COOR,CRTPRG,NCOOR,IPRINT) argument
6384 DIMENSION TRAMAT(NCOOR,NCOOR), COOR(NCOOR), CRTPRG(NCOOR)
6418 & ((COOR(ICS1+IC)-CRTPRG(ICS2+IC))**2.LT.DMTHR)
6446 WRITE (LUPRI,'(9F15.5)') COOR(1:NCOOR)