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Searched refs:ZTSCOR (Results 1 – 16 of 16) sorted by relevance

/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/sirius/
H A Dsirief.F56 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 Dsircav.F399 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 Dsirsolpcm.F250 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 Dsirpcm.F651 ZI=ZTSCOR(ITS)
1351 DIPORG(3) = ZTSCOR(ITS)
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/include/
H A Dpcm.h14 * 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 Dpcm_pcm.inc29 XTSCOR, YTSCOR, ZTSCOR, RDIF, POTCAVNUC, POTCAVELE
43 ZTSCOR(MXTSPT),AS(MXTS),RDIF,NVERT(MXTS),NTS, &
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/rsp/
H A Drspief.F514 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 Drspief2.F94 WORK(KCTS + K + 2) = ZTSCOR(I)
H A Drspief1.F272 DIPORG(3) = ZTSCOR(ITS)
H A Dlagrang.F1621 DIPORG(3) = ZTSCOR(I)
H A Drspsol.F354 CALL PCM_WRITE_PCM2MM(NOSIM,NTS,XTSCOR,YTSCOR,ZTSCOR,
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/abacus/
H A Dabapcm.F155 DIPORG(3) = ZTSCOR(ITS)
H A Dherpar.F2855 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 Dher1drv.F1692 ZI = SIGNZ * ZTSCOR(ITS)
1737 ZNI = - (ZE(L) - SIGNZ * ZTSCOR(ITS)) / RE(L)
H A Dher1car.F383 DIFCPZ = SIGNZ * ZTSCOR(ITS) - CORPZ
H A Dherqm3.F4402 * + (ZCORD-ZTSCOR(M))**2
4411 * + PCMCHARGE*(ZCORD-ZTSCOR(M))*DISTM3