/dports/biology/mopac/mopac7-1.15/fortran/ |
H A D | anavib.f | 9 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
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H A D | datin.f | 5 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
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H A D | matou1.f | 15 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))
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H A D | vecprt.f | 8 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)
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H A D | drcout.f | 22 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),
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H A D | matout.f | 8 COMMON /ELEMTS/ ELEMNT(107) local 23 CHARACTER*2 ELEMNT, ATORBS(9), ITEXT(4*MAXHEV+3*MAXLIT), local 39 JTEXT(J)=ELEMNT(L)
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H A D | writmo.f | 8 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)
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H A D | local.f | 31 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)
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H A D | geoutg.f | 18 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)//' '
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H A D | getgeo.f | 33 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
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H A D | denrot.f | 9 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))
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H A D | geout.f | 25 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)//' '
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H A D | parsav.f | 14 COMMON /ELEMTS/ ELEMNT(107) local 30 CHARACTER ELEMNT*2, KEYWRD*241, GETNAM*80 local
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H A D | readmo.f | 54 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)
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H A D | getgeg.f | 15 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)
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H A D | initsv.f | 19 CHARACTER KEYWRD*241, ELEMNT(53)*2 local 29 DATA ELEMNT/'H ','HE',
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H A D | enpart.f | 10 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),
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H A D | powsav.f | 22 COMMON /ELEMTS/ ELEMNT(107) 32 CHARACTER ELEMNT*2, KEYWRD*241, GETNAM*80
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/abacus/ |
H A D | abaflt.F | 301 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
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwxc/ |
H A D | nwxc_vdw3b.F | 1103 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)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/DFT3-OLD/ |
H A D | nwpwxc_vdw3b.F | 1106 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)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwxc/ |
H A D | nwxc_vdw3b.F | 1103 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)
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/rsp_cpp_2ndhyperpolar/ |
H A D | GAMMA_ZZZZ_HF_CPP.dal | 13 .ELEMNT
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/nwpwxc/ |
H A D | nwpwxc_vdw3b.F | 1248 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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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/DFT3-NEW/ |
H A D | nwpwxc_vdw3b.F | 1248 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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