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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/choles/
H A Dcc_choio.F863 INTEGER IADR, ICOL, LROW
875 IADR = LROW*ICOL + 1
926 INTEGER IADR, ICOL, LROW
938 IADR = LROW*ICOL + 1
995 INTEGER IADR, ICOL, LROW
1040 & IADR,LEN)
1043 & IADR,LEN)
1046 & IADR,LEN)
1049 & IADR,LEN)
1052 & IADR,LEN)
[all …]
H A Dcc_cholesky.F2836 IADR = 1
2839 IADR = IADR + MDIM
3338 JFINIS = IADR + LENGTH - 1
3340 IROOM = MAXLEN - IADR + 1
3408 IADR = 1
3505 IADR = 1
3718 JFINIS = IADR + LENTOT - 1
3746 IADR = 1
3784 IADR = 1
3822 JFINIS = IADR + LENTOT
[all …]
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/cc/
H A Dccfbtaao2.F107 INTEGER KPAIN0, KQAIN0, KPAIN1, KQAIN1, IADR
313 IADR = IADRPQ0(IDEL)
314 CALL GETWA2(LUPQ0,FILPQ0,WORK(KPINT0),IADR,LEN00)
315 IADR = IADRPQ0(IDEL) + LEN00
316 CALL GETWA2(LUPQ0,FILPQ0,WORK(KQINT0),IADR,LEN00)
318 IADR = IADRPQ1(IDEL)
320 IADR = IADRPQ1(IDEL) + LEN01
323 IADR = IADRPQA0(IDEL)
325 IADR = IADRPQA0(IDEL) + LENA0
328 IADR = IADRPQA1(IDEL)
[all …]
H A Dccsd_sortao.F305 IADR = KAOG(IR,ISYDIS) + KAOAB(IP,IQ)
306 XINT(IADR,IS-IOFF) = VALUE
309 IADR = KAOG(IS,ISYDIS) + KAOAB(IP,IQ)
310 XINT(IADR,IR-IOFF) = VALUE
313 IADR = KAOG(IQ,ISYDIS) + KAOAB(IR,IS)
314 XINT(IADR,IP-IOFF) = VALUE
318 XINT(IADR,IQ-IOFF) = VALUE
346 XINT(IADR,IS-IOFF) = VALUE
350 XINT(IADR,IR-IOFF) = VALUE
354 XINT(IADR,IP-IOFF) = VALUE
[all …]
H A Dcrayio2.F28 INTEGER LUNIT, IADR, ILEN, IERR, BLOCKSIZE, STATUS, IUN
86 SUBROUTINE PUTWA2(LUNIT,FILE,DATA,IADR,LEN) argument
91 INTEGER LUNIT, IADR, LEN, IERR
105 JADR = IADR
128 WRITE (LUPRI,*) 'IADR:', IADR
146 SUBROUTINE GETWA2(LUNIT,FILE,DATA,IADR,LEN) argument
151 INTEGER LUNIT, IADR, LEN, IERR
167 JADR = IADR
190 WRITE (LUPRI,*) 'IADR:', IADR
H A Dcc_bfif1.F23 & LUBFI,FNBFI,IADRBF,IADR,IDEL,WORK,LWORK)
49 INTEGER IADR, IDEL, LUBFI, IADRBF(*)
124 IADRBF(IDEL) = IADR
136 CALL PUTWA2(LUBFI,FNBFI,WORK,IADR,ND2IJG(ISYMIJB))
138 IADR = IADR + ND2IJG(ISYMIJB)
H A Dcc_pqi.F21 & FILNAM,LUPQIM,IADRPQ,IADR,IV,WORK,LWORK) argument
66 INTEGER IV, IADR, IADRQ local
171 IADRPQ(IDEL,IV) = IADR
174 CALL PUTWA2(LUPQIM,FILNAM,WORK(KPINT),IADR,NT2BCD(ISYAIK))
177 IADR = IADR + 2*NT2BCD(ISYAIK)
291 & FILNAM,LUPQIM,IADRPQ,IADR,IV, argument
324 INTEGER, INTENT(INOUT) :: IADRPQ(MXCORB_CC,IV), IADR local
416 IADRPQ(IDEL,IV) = IADR
417 IADR = IADR + NCAL*NT2BCD(ISYAIK)
H A Dcc_rdaod.F472 IADR = IOFFRD(IR,ID) + IADRPQ(IP,IQ)
482 XINT(IADR) = SIGN*RBUF(I)
493 IADR = IOFFRD(IR,ID) + IADRPQ(IP,IQ)
494 XINT(IADR) = SIGN*RBUF(I)
544 IADR = IOFFRD(IR,ID) + IADRPQ(IQ,IP)
554 XINT(IADR) = SIGN*RBUF(I)
565 IADR = IOFFRD(IR,ID) + IADRPQ(IQ,IP)
566 XINT(IADR) = SIGN*RBUF(I)
579 IADR = IOFFRD(IR,ID) + IADRPQ(IQ,IP)
581 & ' ## ', IP, IQ , IR, IDEL(ID), XINT(IADR), IADR
H A Dccder1.F450 IADR = KAOGDER(IR,ISYMD,ICORSY,ICOOR) + KAOAB(IP,IQ)
451 XINT(IADR,IS-IOFF) = SIGN * RBUF(I)
456 IADR = KAOGDER(IS,ISYMD,ICORSY,ICOOR) + KAOAB(IQ,IP)
457 XINT(IADR,IR-IOFF) = RBUF(I)
462 IADR = KAOGDER(IQ,ISYMD,ICORSY,ICOOR) + KAOAB(IS,IR)
463 XINT(IADR,IP-IOFF) = RBUF(I)
468 IADR = KAOGDER(IP,ISYMD,ICORSY,ICOOR) + KAOAB(IR,IS)
469 XINT(IADR,IQ-IOFF) = SIGN * RBUF(I)
H A Dcc_soldrv.F884 INTEGER LUC1, LUC2, LUC12, IVEC, NT2VAR, NT12VAR, IADR
899 IADR = 1 + NT1AM(ISYMTR)
900 CALL CC_RVEC(LUC2,FC2AM,NT2VAR,NT2VAR,IVEC,VEC(IADR))
903 IADR = 1 + NT1AM(ISYMTR) + NT2VAR
904 CALL CC_RVEC(LUC12,FC12AM,NT12VAR,NT12VAR,IVEC,VEC(IADR))
943 INTEGER LUC1, LUC2, LUC12, IVEC, NT2VAR, NT12VAR, IADR
962 IADR = 1 + NT1AM(ISYMTR)
963 CALL CC_WVEC(LUC2,FC2AM,NT2VAR,NT2VAR,IVEC,VEC(IADR))
966 IADR = 1 + NT1AM(ISYMTR) + NT2VAR
967 CALL CC_WVEC(LUC12,FC12AM,NT12VAR,NT12VAR,IVEC,VEC(IADR))
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/abacus/
H A Dhergam.F124 IADR = 1
127 TABFJW(IADR) = D1/DENOM
128 IADR = IADR + 121
134 IADR = IADR - 121
140 IADR = IADR + 1
152 TABFJW(IADR) = REXPW*SUM
154 JADR = IADR
H A Dhertst.F989 DIFRS = RESVEC(IADR,I2)
990 & - TSTVEC(IADR,I2)
993 DIFVEC(IADR,I2) = DIFRS
1189 IADR(NN) = IADR(NN) + NROW2 + NN2-1
1674 TSTVEC(IADR,INTNUM) =
1676 DIFRS = RESVEC(IADR,INTNUM)
1677 & - TSTVEC(IADR,INTNUM)
1680 DIFVEC(IADR,INTNUM) = DIFRS
1916 DIFRS = RESVEC(IADR,ICOMP)
1917 & - TSTVEC(IADR,ICOMP)
[all …]
H A Dabaflt.F440 IADR = ISTR - 1 + I
441 NAME = NAMEX(IADR)
442 IF (IADR .EQ. IOFFNM + 1) NAME = ' EX '
443 IF (IADR .EQ. IOFFNM + 2) NAME = ' EY '
444 IF (IADR .EQ. IOFFNM + 3) NAME = ' EZ '
479 IADR = NIND - 3 + I
488 POLCOR = POLCOR + GID(IADR,K)*GDI(K,JADR)
496 PCNT(IJ,K) = GID(IADR,K)*GDI(K,JADR)/POLCOR
H A Dher2sym.F258 IADR = 1
276 CALL SYM2(SOINT(IADR),WORK(1,1),IPNTAO(1,IREPX),
279 CALL SYM2(SOINT(IADR+NOABCD*NINTX),WORK(1,2),
283 IADR = IADR + 2*NOABCD*NINTX
H A Dptrbuf.h6 INTEGER LASTAD, IADR
10 & LASTAD(MAXADR), IADR(MAXADR),
H A Dher1pro.F2582 IADR = KSOINT
2588 IADR = IADR + NELMNT
2682 IADR = KSOINT
2706 IADR = IADR + NELMNT
2711 IADR = KSOINT
2784 IADR = IADR + NELMNT
2911 IADR = KSOINT
2922 CALL DCOPY(NELMNT,WORK(IADR),1,
2925 IADR = IADR + NELMNT
2928 IADR = KSOINT
[all …]
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/eri/
H A Deri2out.F662 IADR = IADR + 1
683 IADR = IADR + 1
834 IADR = IADR + 1
855 IADR = IADR + 1
1082 IADR = IADR + 1
1372 IADR = IADR + NCCS
2006 IADR = 0
2017 IADR = IADR + 1
2031 IADR = IADR + 1
2044 IADR = 0
[all …]
H A Deri2csi.F123 IADR = 0
133 IADR = IADR + 1
134 INDORB(IADR,1) = (INDXBT(NA + I,A)-1)*IBITA
136 INDORB(IADR,2) = (INDXBT(NC + K,C)-1)*IBITC
294 IADR = 0
304 IADR = IADR + 1
305 INDORB(IADR,1) = (INDXBT(NA + I,A)-1)*IBITA
307 INDORB(IADR,2) = (INDXBT(NC + K,C)-1)*IBITC
H A Derisph.F91 IADR = ISTART + KSQADR(L,X,Y,Z,C)
95 CALL OUTPUT(WORK(IADR),1,NS,1,NC,NS,NC,1,LUPRI)
197 IADR = IOFF + NSPHAD(L,TOT-L,NDER) +
200 CSQ(IADR,1) = CSQ(IADR,1) + FACTOR
210 & TOT,NCRT(X,Y,Z),IADR
225 CSQ(IADR,IA) = CSQ(IADR,IA) + BFAC
233 & TOT,NCRT(X,Y,Z),IADR
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/dft/
H A Ddft_aos.F116 CALL GETGA1(GAO(IADR),GAO1(IADR,1),GAO1(IADR,2),
120 CALL GETGA2(GAO2(IADR,1),GAO2(IADR,2),GAO2(IADR,3),
121 & GAO2(IADR,4),GAO2(IADR,5),GAO2(IADR,6),
127 CALL GETGB1(GAO(IADR),GAB1(IADR,1),GAB1(IADR,2),
139 IADR = IADR + KHKTA
742 & GAO(1,IADR,5),GAO(1,IADR,6),GAO(1,IADR,7),
743 & GAO(1,IADR,8),GAO(1,IADR,9),GAO(1,IADR,10),
747 & GAO(1,IADR,11),GAO(1,IADR,12),GAO(1,IADR,13),
748 & GAO(1,IADR,14),GAO(1,IADR,15),GAO(1,IADR,16),
749 & GAO(1,IADR,17),GAO(1,IADR,18),GAO(1,IADR,19),
[all …]
H A Ddft_dftd.F1347 CALL LIMIT(IAT,JAT,IADR,JADR)
1348 MXCi(IAT)=MAX(MXCi(IAT),IADR)
1351 C6AB(IAT,JAT,IADR,JADR,1)=PARS(KK)
1352 C6AB(IAT,JAT,IADR,JADR,2)=PARS(KK+3)
1353 C6AB(IAT,JAT,IADR,JADR,3)=PARS(KK+4)
1355 C6AB(JAT,IAT,JADR,IADR,1)=PARS(KK)
1356 C6AB(JAT,IAT,JADR,IADR,2)=PARS(KK+4)
1364 SUBROUTINE LIMIT(IAT,JAT,IADR,JADR) argument
1366 INTEGER IAT,JAT,IADR,JADR,I local
1367 IADR=1
[all …]
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/densfit/
H A Ddenfit_noddy.F341 IADR = (IBETA + NPBAS*(IALPHA-1))
343 CALL PUTWA2(LUAB,FNAB,XINT,IADR,LENGTH)
607 CALL PUTWA2(LUABAL,FNABAL,XINT,IADR,LENGTH)
912 IADR = (ID + NPBAS*(IC-1)+NPBAS*NPBAS*(IB-1)
915 CALL PUTWA2(LUABCD,FNABCD,XINT,IADR,LENGTH)
1336 IADR = (IALPHA+NAUX*(IB-1)+NAUX*N*(IA-1))
1337 CALL GETWA2(LUABAL,FNABAL,XINT3,IADR,LENGTH)
1405 IADR = (IBETA+NAUX*(IALPHA-1))
1618 IADR = (ID+N*(IC-1)+N*N*(IB-1)+N*N*N*(IA-1))
1619 CALL GETWA2(LUABCD,FNABCD,XINT4,IADR,LENGTH)
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/lucia/
H A Dluciaw.F2 & (MINAC,MAXAC,MINMAX_ORB,ISM,ISPC,IADR,NELMNT,ICNF)
29 INTEGER IADR(*), ICNF(*)
97 & IADR,NELMNT,MINAC,MAXAC,MINMAX_ORB,int_mb(KNSTSO(IATP)),
108 CALL GET_MINMAX_ADR_IN_CISPACE_CSF(IADR,NELMNT,MINAC,MAXAC,
121 & IADR,NDET_UT,MINAC,MAXAC,MINMAX_ORB,NSSOA,NSSOB,
149 DIMENSION IADR(*)
224 IADR(IDET_UT) = IDET_IN
239 CALL IWRTMA(IADR,1,NDET_UT,1,NET_UT)
1135 INTEGER IADR(*)
1211 IADR(ISEL) = ICSF
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/lucia/
H A Dluciaw.F2 & (MINAC,MAXAC,MINMAX_ORB,ISM,ISPC,IADR,NELMNT,ICNF)
29 INTEGER IADR(*), ICNF(*)
97 & IADR,NELMNT,MINAC,MAXAC,MINMAX_ORB,int_mb(KNSTSO(IATP)),
108 CALL GET_MINMAX_ADR_IN_CISPACE_CSF(IADR,NELMNT,MINAC,MAXAC,
121 & IADR,NDET_UT,MINAC,MAXAC,MINMAX_ORB,NSSOA,NSSOB,
149 DIMENSION IADR(*)
224 IADR(IDET_UT) = IDET_IN
239 CALL IWRTMA(IADR,1,NDET_UT,1,NET_UT)
1135 INTEGER IADR(*)
1211 IADR(ISEL) = ICSF
[all …]
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/sirius/
H A Dintsort.F713 IADR =0
714 CALL DAWRITE(LUORD,IDATA,18,IADR)
715 CALL DAWRITE(LUORD,IADUT,2*LIADUT,IADR)
804 IADUT(IOUTCH) = IADR
854 CALL DAWRITE(LUORD,X(IST),LBUF2,IADR)
878 IADR=0
879 CALL DAWRITE(LUORD,IDATA,18,IADR)
880 CALL DAWRITE(LUORD,IADUT,2*LIADUT,IADR)

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