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Searched refs:ELEMNT (Results 1 – 25 of 54) sorted by relevance

123

/dports/biology/mopac/mopac7-1.15/fortran/
H A Danavib.f9 COMMON /ELEMTS/ ELEMNT(107) local
12 CHARACTER*2 ELEMNT local
144 3EIGS(K),ELEMNT(NAT(I)),I,ELEMNT(NAT(J)),J,E,ANS,RADIAL
151 2DIPT(K),ELEMNT(NAT(I)),I,ELEMNT(NAT(J)),J,E,RADIAL
156 2TRAVEL(K),ELEMNT(NAT(I)),I,ELEMNT(NAT(J)),J,E,RADIAL
161 2REDMAS(K),ELEMNT(NAT(I)),I,ELEMNT(NAT(J)),J,E,RADIAL
166 2ELEMNT(NAT(I)),I,ELEMNT(NAT(J)),J,E,RADIAL
H A Ddatin.f5 1 KEYWRD*241, TEXT*50, TXTNEW*50, ELEMNT(107)*2, local
14 SAVE NUMBRS, PARTYP, ELEMNT
20 DATA (ELEMNT(I),I=1,107)/'H ','HE',
79 50 IF(INDEX(TEXT,' '//ELEMNT(J)) .NE. 0) GOTO 60
84 PARAM=READA(TEXT,INDEX(TEXT,ELEMNT(J)))
115 2ELEMNT(IELMNT),PARAM
119 2ELEMNT(IELMNT),PARAM
H A Dmatou1.f15 COMMON /ELEMTS/ ELEMNT(107) local
42 CHARACTER*2 ELEMNT, ATORBS(9), ITEXT(MAXDIM), JTEXT(MAXDIM),XYZ(3) local
67 JTEXT(J)=ELEMNT(L)
75 JTEXT(J+JHI)=ELEMNT(L)
85 IF(IFLAG.EQ.3) JTEXT(I)=ELEMNT(NAT(I))
H A Dvecprt.f8 COMMON /ELEMTS/ ELEMNT(107) local
30 CHARACTER*2 ELEMNT,ATORBS(9), ITEXT(MAXORB), JTEXT(MAXORB) local
39 JTEXT(I)=ELEMNT(NAT(I))
52 JTEXT(J)=ELEMNT(L)
H A Ddrcout.f22 COMMON /ELEMTS/ ELEMNT(107) local
30 CHARACTER KEYWRD*241,KOMENT*81,TITLE*81, ALPHA*2, ELEMNT*2 local
135 1I, ELEMNT(NAT(I)),(XYZ(J,I),J=1,3),(VEL(J,I),J=1,3)
178 1 ELEMNT(LABELS(I)),(GG(K),IEL1(K),K=1,3),
182 1 ELEMNT(LABELS(I)),(GG(K),IEL1(K),K=1,3),
H A Dmatout.f8 COMMON /ELEMTS/ ELEMNT(107) local
23 CHARACTER*2 ELEMNT, ATORBS(9), ITEXT(4*MAXHEV+3*MAXLIT), local
39 JTEXT(J)=ELEMNT(L)
H A Dwritmo.f8 COMMON /ELEMTS/ ELEMNT(107) local
62 CHARACTER*2 ELEMNT, IELEMT(20), CALTYP*7, NAMFIL*80, NAME*4 local
278 1I,K,ELEMNT(L),TYPE(J),XI,GRAD(I),GTYPE
348 1I,ELEMNT(L),Q2(I),Q(I)
355 1 (I,ELEMNT(NAT(I)),(COORD(J,I),J=1,3),I=1,NUMAT)
424 1 (ELEMNT(NAT(I)),I,Q(I),I=1,NUMAT)
468 IELEMT(1)=ELEMNT(6)
487 IELEMT(ICHFOR)=ELEMNT(I)
H A Dlocal.f31 SAVE ELEMNT
32 CHARACTER*2 ELEMNT(99) local
33 DATA ELEMNT/'H','HE',
167 WRITE(6,240)X,(ELEMNT(NAT(IEL(K))),IEL(K),CII(K),K=1,II)
H A Dgeoutg.f18 CHARACTER TXTATM*8, BLANK*80, ELEMNT(107)*2, SIMBOL*10, LTXT*1 local
19 DATA ELEMNT/' H','He',
84 BLANK=ELEMNT(LABELS(I))//TXTATM(I)//' '
H A Dgetgeo.f33 CHARACTER ELEMNT(107)*2, LINE*80, SPACE*1, NINE*1,ZERO*1, local
35 SAVE ELEMNT, COMMA, SPACE, NINE, ZERO
36 DATA (ELEMNT(I),I=1,107)/'H','HE',
142 IF(ELE.EQ.ELEMNT(I)) THEN
H A Ddenrot.f9 COMMON /ELEMTS/ ELEMNT(107) local
21 CHARACTER ELEMNT*2,ATORBS(9)*7,ITEXT(MAXORB)*7,JTEXT(MAXORB)*2 local
51 JTEXT(J1)=ELEMNT(NAT(I))
H A Dgeout.f25 COMMON /ELEMTS/ ELEMNT(107) local
27 CHARACTER Q(3)*2, ELEMNT*2, FLAG1*2, FLAG0*2, FLAGN*2, TXTATM*8 local
123 BLANK=ELEMNT(LABELS(I))//TXTATM(I)//' '
H A Dparsav.f14 COMMON /ELEMTS/ ELEMNT(107) local
30 CHARACTER ELEMNT*2, KEYWRD*241, GETNAM*80 local
H A Dreadmo.f54 CHARACTER ELEMNT*2, IDATE*24, GETNAM*80, NAME*4, NAMO*4, ISTA*4 local
60 COMMON /ELEMTS/ ELEMNT(107) local
416 1 ELEMNT(LABELS(I)),(COORD(K,J),1,K=1,3)
428 1 L,ELEMNT(LABELS(I)),(COORD(J,L),J=1,3)
H A Dgetgeg.f15 CHARACTER ELEMNT(107)*2, LTXT*1 local
16 DATA (ELEMNT(I),I=1,107)/' H','HE',
75 30 IF(INDEX(' '//LINE(ISTART(1):ISTART(1)+2),ELEMNT(J)//' ').NE.0)
H A Dinitsv.f19 CHARACTER KEYWRD*241, ELEMNT(53)*2 local
29 DATA ELEMNT/'H ','HE',
H A Denpart.f10 COMMON /ELEMTS/ ELEMNT(107) local
17 CHARACTER*2 ELEMNT local
374 1ELEMNT(NAT(I)),I, EX(J,2), E(J,3), EX(J,2)+E(J,3)
392 1,F9.4)')ELEMNT(NAT(I)),I,ELEMNT(NAT(J)),J, E(IJ,1), EX(IJ,1),
H A Dpowsav.f22 COMMON /ELEMTS/ ELEMNT(107)
32 CHARACTER ELEMNT*2, KEYWRD*241, GETNAM*80
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/abacus/
H A Dabaflt.F301 IF (II.GT.0) ELEMNT = HESMOL( II,JJ)
302 IF (II.LT.0) ELEMNT = DIP1 (-II,JJ)
303 GID(I,J) = ELEMNT
304 GDI(J,I) = ELEMNT
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwxc/
H A Dnwxc_vdw3b.F1103 CHARACTER*2 ELEMNT(94),E local
1105 DATA ELEMNT/'h ','he',
1147 CHARACTER*2 ELEMNT(94) local
1148 DATA ELEMNT/'h ','he',
1159 ESYM=ELEMNT(I)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/DFT3-OLD/
H A Dnwpwxc_vdw3b.F1106 CHARACTER*2 ELEMNT(94),E local
1108 DATA ELEMNT/'h ','he',
1150 CHARACTER*2 ELEMNT(94)
1151 DATA ELEMNT/'h ','he',
1162 nwpwxc_ESYM=ELEMNT(I)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwxc/
H A Dnwxc_vdw3b.F1103 CHARACTER*2 ELEMNT(94),E local
1105 DATA ELEMNT/'h ','he',
1147 CHARACTER*2 ELEMNT(94)
1148 DATA ELEMNT/'h ','he',
1159 ESYM=ELEMNT(I)
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/rsp_cpp_2ndhyperpolar/
H A DGAMMA_ZZZZ_HF_CPP.dal13 .ELEMNT
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/nwpwxc/
H A Dnwpwxc_vdw3b.F1248 CHARACTER*2 ELEMNT(94),E local
1250 DATA ELEMNT/'h ','he',
1291 CHARACTER*2 ELEMNT(94)
1292 DATA ELEMNT/'h ','he',
1303 nwpwxc_ESYM=ELEMNT(I)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/DFT3-NEW/
H A Dnwpwxc_vdw3b.F1248 CHARACTER*2 ELEMNT(94),E local
1250 DATA ELEMNT/'h ','he',
1291 CHARACTER*2 ELEMNT(94)
1292 DATA ELEMNT/'h ','he',
1303 nwpwxc_ESYM=ELEMNT(I)

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