Searched refs:ZTSCOR (Results 1 – 16 of 16) sorted by relevance
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/sirius/ |
H A D | sirief.F | 56 ZI=ZTSCOR(I) 67 ZJ=ZTSCOR(J) 238 CZ=(ZTSCOR(ITS)-ZE(L))/RE(L) 246 & +(ZTSCOR(ITS)-ZL)**2) 248 & +(ZTSCOR(ITS)-ZL)*CZ)/RIL**3 325 ZI = ZTSCOR(I) 330 ZJ = ZTSCOR(J) 801 ZP = ZTSCOR(ITS) 878 ZI = ZTSCOR(ITS) 938 & +(ZTSCOR(ITS)-ZL)**2) [all …]
|
H A D | sircav.F | 399 ZTSCOR(NN) = PP(3) 439 ZI = ZTSCOR(I) 446 ZJ = ZTSCOR(J) 466 READ(LUCAVD) ZTSCOR 478 WRITE(LUCAVD) ZTSCOR 620 ZTSCOR(I)=ZTSCOR(I)*ANTOAU 626 ZTSCOR(I+NTS)=ZVAL(I)*ANTOAU 634 * ZTSCOR(NTS+I), I=1,NTS) 1178 ZTSCOR(II2)=ZTSCOR(II) 1187 ZTSCOR(II)=PT(IAND(ISYMAX(3,1),ISYMOP)) * ZTSCOR(I) [all …]
|
H A D | sirsolpcm.F | 250 DIPORG(3) = ZTSCOR(I) 420 * YTSCOR(ITS))**2 + (PCMCORD(3,JATOM)-ZTSCOR(ITS))**2 1240 DIPORG(3) = ZTSCOR(I) 1313 DIPORG(3) = ZTSCOR(I) 1444 ZI = ZTSCOR(ITS) 1449 ZJ = ZTSCOR(JTS)
|
H A D | sirpcm.F | 651 ZI=ZTSCOR(ITS) 1351 DIPORG(3) = ZTSCOR(ITS)
|
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/include/ |
H A D | pcm.h | 14 * RSPH, CCX, CCY, CCZ, XTSCOR, YTSCOR, ZTSCOR, 33 * ZTSCOR(MXTSPT),AS(MXTS),RDIF,NVERT(MXTS),NTS,
|
/dports/science/pcmsolver/pcmsolver-1.3.0/src/pedra/ |
H A D | pcm_pcm.inc | 29 XTSCOR, YTSCOR, ZTSCOR, RDIF, POTCAVNUC, POTCAVELE 43 ZTSCOR(MXTSPT),AS(MXTS),RDIF,NVERT(MXTS),NTS, &
|
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/rsp/ |
H A D | rspief.F | 514 DIPORG(3) = ZTSCOR(I) 859 CALL PCM_COMP_MM_POT1(VSMM1, NTS, XTSCOR, YTSCOR, ZTSCOR, 1083 SUBROUTINE PCM_WRITE_PCM2MM(NOSIMMM,NTS,XTSCOR,YTSCOR,ZTSCOR, argument 1095 DIMENSION XTSCOR(*),YTSCOR(*),ZTSCOR(*),QSE1(*),QSMM1(*) 1113 & ZTSCOR(ITS), CHG1
|
H A D | rspief2.F | 94 WORK(KCTS + K + 2) = ZTSCOR(I)
|
H A D | rspief1.F | 272 DIPORG(3) = ZTSCOR(ITS)
|
H A D | lagrang.F | 1621 DIPORG(3) = ZTSCOR(I)
|
H A D | rspsol.F | 354 CALL PCM_WRITE_PCM2MM(NOSIM,NTS,XTSCOR,YTSCOR,ZTSCOR,
|
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/abacus/ |
H A D | abapcm.F | 155 DIPORG(3) = ZTSCOR(ITS)
|
H A D | herpar.F | 2855 CALL MPIXBCAST(ZTSCOR,NTSIRR,'DOUBLE',MASTER) 2950 CALL MPIXBCAST(ZTSCOR,NTSIRR,'DOUBLE',MASTER) 2962 DIPORG(3) = ZTSCOR(ITS) 3075 CALL MPIXBCAST(ZTSCOR,NTSIRR,'DOUBLE',MASTER) 3175 CALL MPIXBCAST(ZTSCOR,NTSIRR,'DOUBLE',MASTER) 3194 DIPORG(3) = ZTSCOR(ITS) 3480 DIPORG(3) = ZTSCOR(ITS)
|
H A D | her1drv.F | 1692 ZI = SIGNZ * ZTSCOR(ITS) 1737 ZNI = - (ZE(L) - SIGNZ * ZTSCOR(ITS)) / RE(L)
|
H A D | her1car.F | 383 DIFCPZ = SIGNZ * ZTSCOR(ITS) - CORPZ
|
H A D | herqm3.F | 4402 * + (ZCORD-ZTSCOR(M))**2 4411 * + PCMCHARGE*(ZCORD-ZTSCOR(M))*DISTM3
|