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/dports/science/nwchem-data/nwchem-7.0.2-release/src/lucia/
H A Dtra_kappa.F47 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 …]
H A Dtra_simple.F57 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 …]
H A Dlucia4.F1594 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 …]
H A Dlucia7.F42 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 …]
H A Dlucia_cc.F159 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 …]
H A Dgasrou.F412 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 …]
H A Dlucia_icci0.F108 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 …]
H A Dlucia5.F41 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 …]
H A Dekt.F334 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/lucia/
H A Dtra_kappa.F47 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 …]
H A Dtra_simple.F57 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 …]
H A Dlucia4.F1594 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 …]
H A Dlucia7.F42 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 …]
H A Dlucia_cc.F159 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 …]
H A Dgasrou.F412 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 …]
H A Dlucia_icci0.F108 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 …]
H A Dlucia5.F41 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 …]
H A Dekt.F334 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 …]
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/lucita/
H A Dfock.F103 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 …]
H A Ddalton_interface.F126 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 …]
H A Dciinfo.F316 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 …]
/dports/math/givaro/givaro-4.1.1/tests/
H A Dtest-modsqroot.C23 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()
/dports/science/rdkit/rdkit-Release_2021_03_5/Data/NCI/
H A Dfirst_200.props.sdf45 > <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 …]
/dports/math/py-sympy/sympy-1.9/sympy/matrices/tests/
H A Dtest_immutable.py11 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]])
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/choles/
H A Dcc_choio.F70 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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