/dports/science/nwchem-data/nwchem-7.0.2-release/src/lucia/ |
H A D | tra_kappa.F | 47 LEN = LEN + NTOOBS(ISM)*NTOOBS(ISM) 48 LCMO = LCMO + NAOS_ENV(ISM)*NTOOBS(ISM) 177 LEN = LEN + NTOOBS(ISM)*NTOOBS(ISM) 346 LEN = LEN + NTOOBS(ISM)*NTOOBS(ISM) 522 IJDX = IOFF(ISM) + (JJ-1)*NTOOBS(ISM)+II 523 JIDX = IOFF(ISM) + (II-1)*NTOOBS(ISM)+JJ 571 IJDX = IOFF(ISM) + (JJ-1)*NTOOBS(ISM)+II 612 DO II = 1, NTOOBS(ISM)*NTOOBS(ISM) 620 NTOT = NTOT + NTOOBS(ISM)*NTOOBS(ISM) 621 NMAX = MAX(NMAX,NTOOBS(ISM)*NTOOBS(ISM)) [all …]
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H A D | tra_simple.F | 57 DO ISM = 1, NSMOB 59 JSM_MX = ISM 65 KSM_MX = ISM 176 DO ISM = 1, NSMST 2130 & (NDEG(ISM),ISM = 1, NST) 2135 DO ISM = 1, NST 2136 LEN = LEN + NDEG(ISM)*(NDEG(ISM)+1)/2 2275 JSM_MX = ISM 2739 NIJ = NI(ISM)*(NI(ISM)+1)/2 3020 ISM1 = ISM [all …]
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H A D | lucia4.F | 1594 DO I = IOBSM(ISM),IOBSM(ISM) + LOBSM(ISM)-1 1801 DO I = IOBSM(ISM), IOBSM(ISM) + LOBSM(ISM)-1 1940 DO I = IOBSM(ISM),IOBSM(ISM)+LOBSM(ISM)-1 1968 DO I = IOBSM(ISM), IOBSM(ISM) + LOBSM(ISM)-1 2113 DO I = IOBSM(ISM),IOBSM(ISM)+LOBSM(ISM)-1 2130 DO I = IOBSM(ISM), IOBSM(ISM) + LOBSM(ISM)-1 2306 DO I = IOBSM(ISM),IOBSM(ISM) + LOBSM(ISM)-1 2447 DO I = IOBSM(ISM),IOBSM(ISM) + LOBSM(ISM)-1 4895 DO I = IOBSM(ISM),IOBSM(ISM)+LOBSM(ISM)-1 5530 DO I = IBSO(ISM),IBSO(ISM)+NTOOBS(ISM)-1 [all …]
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H A D | lucia7.F | 42 DO ISM = 1, NSMOB 43 LFOCK = LFOCK + NTOOBS(ISM)*NTOOBS(ISM) 513 LENGTH = LENGTH + NTOOBS(ISM)*(NTOOBS(ISM)+1)/2 615 IJDX = ISOFF(ISM) + (JJ-1)*NTOOBS(ISM) + II 2212 IOFF_H = IOFF_H + NTOOBS(ISM)*(NTOOBS(ISM)+1)/2 2493 IOFF_H = IOFF_H + NTOOBS(ISM)*(NTOOBS(ISM)+1)/2 3378 LEN=LEN+NTOOBS(ISM)*NTOOBS(ISM) 3435 DO I = IBSO(ISM),IBSO(ISM) + NTOOBS(ISM)-1 3499 DO I = IBSO(ISM),IBSO(ISM) + NTOOBS(ISM)-1 4095 IOFF_H = IOFF_H + NTOOBS(ISM)*(NTOOBS(ISM)+1)/2 [all …]
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H A D | lucia_cc.F | 159 DO ISM =1, NSMOB 189 DO KSM = 1, ISM 193 IF(ISM.GT.KSM.OR.(ISM.EQ.KSM.AND.JSM.GT.LSM)) THEN 1247 L = ISM 1248 ISM = JSM 1301 L = ISM 1302 ISM = JSM 1392 IF(ISM.GT.KSM.OR.(ISM.EQ.KSM.AND.JSM.GT.LSM)) THEN 1516 IF(ISM.GT.KSM.OR.(ISM.EQ.KSM.AND.JSM.GT.LSM)) THEN 1683 IF(ISM.GT.KSM.OR.(ISM.EQ.KSM.AND.JSM.GT.LSM)) THEN [all …]
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H A D | gasrou.F | 412 ISM2(ISM) = ISM2(ISM) + 415 & MSM2(ISM) = MSM2(ISM) + MSM1(ISM_IGASM1) 1673 IF(NSTFSMGP(ISM,IGP).GT.0) MX = ISM 1678 IF(NSTFSMGP(ISM,IGP).GT.0) MN = ISM 2494 ISTASO(ISM,IOTYP) = ISTASO(ISM-1,IOTYP)+NSTASO(ISM-1,IOTYP) 8040 CALL GETD1(dbl_mb(KLDEN),ISM,IGAS,ISM,JGAS,1) 8041 CALL GETH1(dbl_mb(KLINT),ISM,IGAS,ISM,JGAS) 9384 MXTSOB = MAX(MXTSOB,MXTSOB_AC,NINOBS(ISM),NSCOBS(ISM)) 10519 CALL GETD1(dbl_mb(KLDEN),ISM,IGAS,ISM,JGAS,1) 10520 CALL GETH1(dbl_mb(KLINT),ISM,IGAS,ISM,JGAS) [all …]
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H A D | lucia_icci0.F | 108 DO ISM = 1, NSMOB 111 IJSM = MULTD2H(ISM,JSM) 116 NI = NOBPTS(IGAS,ISM) 117 I_OFF = IOBPTS(IGAS,ISM) 121 IS_OFF = IS_OFF + NOBPTS(IGAS-1,ISM) 203 IABS = IBSO(ISM)-1+IOB 213 IF(ISM .EQ.KSM .AND.JSM .EQ.LSM .AND. 220 IREL = IABS - IOBPTS(IGAS,ISM) + 1 230 NI = NOBPTS(IGAS,ISM) 558 ICSM = ISM [all …]
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H A D | lucia5.F | 41 IB = IBSO(ISM) 275 ISM = ISSM 4317 IOFF = IBSO(ISM)+NINOBS(ISM) 7766 READ(LUH,*) (NMOS_ENV(ISM),ISM=1, NSMOB) 7768 READ(LUH,*) (NAOS_ENV(ISM),ISM=1, NSMOB) 8036 WRITE(LUH,*) (NMOS_ENV(ISM),ISM=1,NSMOB) 8038 WRITE(LUH,*) (NAOS_ENV(ISM),ISM=1,NSMOB) 8630 IOFF = IBSO(ISM) + NINOBS(ISM) 9117 NCOEF = NCOEF + NMO(ISM)*NBAS(ISM) 9290 IBR = IBR + NORB(ISM)*NBAS(ISM) [all …]
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H A D | ekt.F | 334 ISM = 0 337 DO ISM = 1, NSMOB 338 IF(ISM.EQ.1) THEN 342 IOFFM = IOFFM + NTOOBS(ISM-1)** 2 343 IOFFO = IOFFO + NTOOBS(ISM-1) 346 LOB = NTOOBS(ISM) 360 DO 200 ISM = 1, NSMOB 361 N = NTOOBS(ISM) 362 IF(ISM.EQ.1) THEN 367 IBASE = IBASE + NTOOBS(ISM-1) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/lucia/ |
H A D | tra_kappa.F | 47 LEN = LEN + NTOOBS(ISM)*NTOOBS(ISM) 48 LCMO = LCMO + NAOS_ENV(ISM)*NTOOBS(ISM) 177 LEN = LEN + NTOOBS(ISM)*NTOOBS(ISM) 346 LEN = LEN + NTOOBS(ISM)*NTOOBS(ISM) 522 IJDX = IOFF(ISM) + (JJ-1)*NTOOBS(ISM)+II 523 JIDX = IOFF(ISM) + (II-1)*NTOOBS(ISM)+JJ 571 IJDX = IOFF(ISM) + (JJ-1)*NTOOBS(ISM)+II 612 DO II = 1, NTOOBS(ISM)*NTOOBS(ISM) 620 NTOT = NTOT + NTOOBS(ISM)*NTOOBS(ISM) 621 NMAX = MAX(NMAX,NTOOBS(ISM)*NTOOBS(ISM)) [all …]
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H A D | tra_simple.F | 57 DO ISM = 1, NSMOB 59 JSM_MX = ISM 65 KSM_MX = ISM 176 DO ISM = 1, NSMST 2130 & (NDEG(ISM),ISM = 1, NST) 2135 DO ISM = 1, NST 2136 LEN = LEN + NDEG(ISM)*(NDEG(ISM)+1)/2 2275 JSM_MX = ISM 2739 NIJ = NI(ISM)*(NI(ISM)+1)/2 3020 ISM1 = ISM [all …]
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H A D | lucia4.F | 1594 DO I = IOBSM(ISM),IOBSM(ISM) + LOBSM(ISM)-1 1801 DO I = IOBSM(ISM), IOBSM(ISM) + LOBSM(ISM)-1 1940 DO I = IOBSM(ISM),IOBSM(ISM)+LOBSM(ISM)-1 1968 DO I = IOBSM(ISM), IOBSM(ISM) + LOBSM(ISM)-1 2113 DO I = IOBSM(ISM),IOBSM(ISM)+LOBSM(ISM)-1 2130 DO I = IOBSM(ISM), IOBSM(ISM) + LOBSM(ISM)-1 2306 DO I = IOBSM(ISM),IOBSM(ISM) + LOBSM(ISM)-1 2447 DO I = IOBSM(ISM),IOBSM(ISM) + LOBSM(ISM)-1 4895 DO I = IOBSM(ISM),IOBSM(ISM)+LOBSM(ISM)-1 5530 DO I = IBSO(ISM),IBSO(ISM)+NTOOBS(ISM)-1 [all …]
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H A D | lucia7.F | 42 DO ISM = 1, NSMOB 43 LFOCK = LFOCK + NTOOBS(ISM)*NTOOBS(ISM) 513 LENGTH = LENGTH + NTOOBS(ISM)*(NTOOBS(ISM)+1)/2 615 IJDX = ISOFF(ISM) + (JJ-1)*NTOOBS(ISM) + II 2212 IOFF_H = IOFF_H + NTOOBS(ISM)*(NTOOBS(ISM)+1)/2 2493 IOFF_H = IOFF_H + NTOOBS(ISM)*(NTOOBS(ISM)+1)/2 3378 LEN=LEN+NTOOBS(ISM)*NTOOBS(ISM) 3435 DO I = IBSO(ISM),IBSO(ISM) + NTOOBS(ISM)-1 3499 DO I = IBSO(ISM),IBSO(ISM) + NTOOBS(ISM)-1 4095 IOFF_H = IOFF_H + NTOOBS(ISM)*(NTOOBS(ISM)+1)/2 [all …]
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H A D | lucia_cc.F | 159 DO ISM =1, NSMOB 189 DO KSM = 1, ISM 193 IF(ISM.GT.KSM.OR.(ISM.EQ.KSM.AND.JSM.GT.LSM)) THEN 1247 L = ISM 1248 ISM = JSM 1301 L = ISM 1302 ISM = JSM 1392 IF(ISM.GT.KSM.OR.(ISM.EQ.KSM.AND.JSM.GT.LSM)) THEN 1516 IF(ISM.GT.KSM.OR.(ISM.EQ.KSM.AND.JSM.GT.LSM)) THEN 1683 IF(ISM.GT.KSM.OR.(ISM.EQ.KSM.AND.JSM.GT.LSM)) THEN [all …]
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H A D | gasrou.F | 412 ISM2(ISM) = ISM2(ISM) + 415 & MSM2(ISM) = MSM2(ISM) + MSM1(ISM_IGASM1) 1673 IF(NSTFSMGP(ISM,IGP).GT.0) MX = ISM 1678 IF(NSTFSMGP(ISM,IGP).GT.0) MN = ISM 2494 ISTASO(ISM,IOTYP) = ISTASO(ISM-1,IOTYP)+NSTASO(ISM-1,IOTYP) 8040 CALL GETD1(dbl_mb(KLDEN),ISM,IGAS,ISM,JGAS,1) 8041 CALL GETH1(dbl_mb(KLINT),ISM,IGAS,ISM,JGAS) 9384 MXTSOB = MAX(MXTSOB,MXTSOB_AC,NINOBS(ISM),NSCOBS(ISM)) 10519 CALL GETD1(dbl_mb(KLDEN),ISM,IGAS,ISM,JGAS,1) 10520 CALL GETH1(dbl_mb(KLINT),ISM,IGAS,ISM,JGAS) [all …]
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H A D | lucia_icci0.F | 108 DO ISM = 1, NSMOB 111 IJSM = MULTD2H(ISM,JSM) 116 NI = NOBPTS(IGAS,ISM) 117 I_OFF = IOBPTS(IGAS,ISM) 121 IS_OFF = IS_OFF + NOBPTS(IGAS-1,ISM) 203 IABS = IBSO(ISM)-1+IOB 213 IF(ISM .EQ.KSM .AND.JSM .EQ.LSM .AND. 220 IREL = IABS - IOBPTS(IGAS,ISM) + 1 230 NI = NOBPTS(IGAS,ISM) 558 ICSM = ISM [all …]
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H A D | lucia5.F | 41 IB = IBSO(ISM) 275 ISM = ISSM 4317 IOFF = IBSO(ISM)+NINOBS(ISM) 7766 READ(LUH,*) (NMOS_ENV(ISM),ISM=1, NSMOB) 7768 READ(LUH,*) (NAOS_ENV(ISM),ISM=1, NSMOB) 8036 WRITE(LUH,*) (NMOS_ENV(ISM),ISM=1,NSMOB) 8038 WRITE(LUH,*) (NAOS_ENV(ISM),ISM=1,NSMOB) 8630 IOFF = IBSO(ISM) + NINOBS(ISM) 9117 NCOEF = NCOEF + NMO(ISM)*NBAS(ISM) 9290 IBR = IBR + NORB(ISM)*NBAS(ISM) [all …]
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H A D | ekt.F | 334 ISM = 0 337 DO ISM = 1, NSMOB 338 IF(ISM.EQ.1) THEN 342 IOFFM = IOFFM + NTOOBS(ISM-1)** 2 343 IOFFO = IOFFO + NTOOBS(ISM-1) 346 LOB = NTOOBS(ISM) 360 DO 200 ISM = 1, NSMOB 361 N = NTOOBS(ISM) 362 IF(ISM.EQ.1) THEN 367 IBASE = IBASE + NTOOBS(ISM-1) [all …]
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/lucita/ |
H A D | fock.F | 103 DO ISM = 1, NSMOB 107 DO I = IOBSM(ISM),IOBSM(ISM) + LOBSM(ISM)-1 176 DO ISM = 1, NSMOB 177 IF(ISM.EQ.1) THEN 180 IIOFF = IIOFF + LOBSM(ISM-1)*(LOBSM(ISM-1)+1)/2 183 DO I = IOBSM(ISM),IOBSM(ISM)+LOBSM(ISM)-1 191 DO ISM = 1, NSMOB 193 DO I = IOBSM(ISM), IOBSM(ISM) + LOBSM(ISM)-1 217 DO I = IOBSM(ISM),IOBSM(ISM) + LOBSM(ISM)-1 286 DO ISM = 1, NSMOB [all …]
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H A D | dalton_interface.F | 126 DO ISM = 1, NSM 127 NCOEF = NCOEF + NMO(ISM)*NBAS(ISM) 263 LDIM = LDIM + NTOOBS(ISM)*(NTOOBS(ISM)+1)/2 544 READ (LUH,*) (NMOS_ENV(ISM),ISM=1,NSMOB) 546 READ (LUH,*) (NAOS_ENV(ISM),ISM=1,NSMOB) 999 IBLOFF=IJKLOF(MAX(ISM,JSM),MIN(ISM,JSM),MAX(KSM,LSM)) 1002 IBLOFF=IJKLOF(MAX(ISM,JSM),MIN(ISM,JSM),MAX(KSM,LSM)) 1121 IBLOFF = IJKLOF(MAX(ISM,LSM),MIN(ISM,LSM),MAX(KSM,JSM)) 1124 IBLOFF = IJKLOF(MAX(ISM,LSM),MIN(ISM,LSM),MAX(KSM,JSM)) 1353 READ(LUH,*) (NMOS_ENV(ISM),ISM=1, NSMOB) [all …]
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H A D | ciinfo.F | 316 DO ISM = 1, NSMOB 326 DO ISM = 1, NSMOB 342 CALL GETD1(WORK(KLDEN),ISM,IGAS,ISM,JGAS) 343 CALL GETH1(WORK(KLINT),ISM,IGAS,ISM,JGAS) 907 DO ISM = 1, NSMOB 909 & ISM,ISL1,WORK(KPGINT1(ISM)),MXPOBS) 912 DO ISM = 1, NSMOB 914 & ISM,ISL1,WORK(KPGINT1A(ISM)),MXPOBS) 1089 DO ISM =1, NSMCI 1627 IF(IBLTP(ISM) .EQ. 1 .OR.(IBLTP(ISM) .EQ. 2 .AND. IA.NE.IB))THEN [all …]
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/dports/math/givaro/givaro-4.1.1/tests/ |
H A D | test-modsqroot.C | 23 IntSqrtModDom<> ISM; variable 27 ISM.modin(a,n); in TestSrqtMod() 28 ISM.modin(ISM.mul(b,a,a),n); // b is now a square mod n in TestSrqtMod() 29 ISM.sqrootmod(x,b,n); in TestSrqtMod() 30 if (ISM.areEqual( ISM.modin(ISM.mul(r,x,x),n), b) ) { in TestSrqtMod()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Data/NCI/ |
H A D | first_200.props.sdf | 45 > <ISM> (1) 151 > <ISM> (2) 240 > <ISM> (3) 319 > <ISM> (4) 415 > <ISM> (5) 532 > <ISM> (6) 625 > <ISM> (7) 728 > <ISM> (8) 803 > <ISM> (9) 903 > <ISM> (10) [all …]
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/dports/math/py-sympy/sympy-1.9/sympy/matrices/tests/ |
H A D | test_immutable.py | 11 ISM = ImmutableSparseMatrix([[1, 2, 3], [4, 5, 6], [7, 8, 9]]) variable 16 assert IM.shape == ISM.shape == (3, 3) 17 assert IM[1, 2] == ISM[1, 2] == 6 18 assert IM[2, 2] == ISM[2, 2] == 9 25 ISM[2, 2] = 5 31 assert ISM[1, :] == ImmutableSparseMatrix([[4, 5, 6]]) 32 assert ISM[:2, :2] == ImmutableSparseMatrix([[1, 2], [4, 5]])
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/choles/ |
H A D | cc_choio.F | 70 DO ISM = 1,MSYM 72 ISYM = LSYM(ISM) 86 DO ISM = 1,MSYM 87 ISYM = LSYM(ISM) 90 LUNIT(ISM) = -1 95 DO ISM = 1,MSYM 96 ISYM = LSYM(ISM) 99 LUNIT(ISM) = -1 275 DO ISM = 1,MSYM 299 DO ISM = 1,MSYM [all …]
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