/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/rsp/ |
H A D | rspief.F | 47 IF ( NOSIM .GT.0 ) THEN 51 CALL OUTPUT(SOVECS,1,KZYVAR,1,NOSIM,KZYVAR,NOSIM,1,LUPRI) 58 CALL OUTPUT(SOVECS,1,KZYVAR,1,NOSIM,KZYVAR,NOSIM,1,LUPRI) 418 CALL OUTPUT(SVEC,1,KZYVAR,1,NOSIM,KZYVAR,NOSIM,1,LUPRI) 477 IF (NOSIM.GT.0) THEN 638 DO IOSIM = 1,NOSIM 646 DO IOSIM = 1, NOSIM 661 DO I = 1, NOSIM 686 DO IOSIM = 1, NOSIM 753 CALL OUTPUT(SVEC,1,KZYVAR,1,NOSIM,KZYVAR,NOSIM,1,LUPRI) [all …]
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H A D | rspoli.F | 201 IF (NOSIM.GT.0) THEN 206 DO I = 1,NOSIM 336 IF (NOSIM.GT.0) THEN 506 IF (NOSIM.GT.0) THEN 730 DO IOSIM = 1,NOSIM 797 DO I=1,NOSIM 800 IFCTYP(NOSIM+I)=10*(IFCTYP(NOSIM+I)/10) + 3 803 IFCTYP(NOSIM+I)=10*(IFCTYP(NOSIM+I)/10) + 2 819 DO I=1,NOSIM 909 IF (NOSIM .GT. 0) THEN [all …]
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H A D | rspsol.F | 182 IF (NOSIM.GT.0) THEN 494 IF ( NOSIM .GT.0 ) THEN 498 CALL OUTPUT(SOVECS,1,KZYVAR,1,NOSIM,KZYVAR,NOSIM,1,LUPRI) 507 CALL OUTPUT(SOVECS,1,KZYVAR,1,NOSIM,KZYVAR,NOSIM,1,LUPRI) 806 CALL OUTPUT(SVEC,1,KZYVAR,1,NOSIM,KZYVAR,NOSIM,1,LUPRI) 819 KUBO = KTEXY + NOSIM 850 KW30 = KOVLP + NOSIM 884 IF (NOSIM.GT.0) THEN 1091 CALL OUTPUT(SVEC,1,KZYVAR,1,NOSIM,KZYVAR,NOSIM,1,LUPRI) 1103 CALL OUTPUT(SVEC,1,KZYVAR,1,NOSIM,KZYVAR,NOSIM,1,LUPRI) [all …]
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H A D | qfock.F | 82 IF (NOSIM .GT. MXOSIM) THEN 108 IOFF2 = NOSIM * N2BASX 109 IOFF3 = 2 * NOSIM * N2BASX 112 DO 100 IOSIM = 1,NOSIM 135 NFMAT = 3 * NOSIM 137 DO IOSIM = 1,NOSIM 192 DO 400 IOSIM = 1,NOSIM 214 DO 200 IOSIM = 1,NOSIM 235 DO 310 IOSIM = 1, NOSIM 249 DO 600 IOSIM = 1,NOSIM [all …]
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H A D | rspqm3.F | 208 IF (NOSIMPCM.NE.NOSIM) THEN 215 DO 150 IOSIM = 1,NOSIM 227 DO 148 IOSIM = 1,NOSIM 242 IF (NOSIM.GT.0) THEN 298 DO 200 IOSIM = 1,NOSIM 592 DO 819 IOSIM = 1,NOSIM 761 IF (NOSIM.GT.0) THEN 801 DO 200 IOSIM = 1,NOSIM 1036 INTEGER IATNOW, NOSIM 1803 INTEGER IATNOW, NOSIM [all …]
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H A D | mcdrsp.F | 292 NOSIM = 0 297 NOSIM = NOSIM +1 602 NOSIM = 1 807 NOSIM = NOSIM + 1 867 NOSIM = NOSIM + 1 878 * 1,NOSIM,KZYWOP,NOSIM,1,LUPRI) 2121 NOSIM = NOSIM + 1 2244 NOSIM = NOSIM + 1 2257 * 1,NOSIM*2,KZWOPT,NOSIM*2,1,LUPRI) 2601 NOSIM = 0 [all …]
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H A D | rspc82.F | 1339 NOSIM = 0 1438 NOSIM = NOSIM + 1 1577 NOSIM = 0 1583 NOSIM = NOSIM + 1 1596 * 1,NOSIM*2,KZWOPT,NOSIM*2,-1,LUPRI) 2976 NOSIM = 0 2979 NOSIM = NOSIM + 1 3532 NOSIM = NOSIM + 1 3603 * 1,NOSIM,KZYWOP,NOSIM,1,LUPRI) 3615 NOSIM = NOSIM + 1 [all …]
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H A D | rsporp.F | 171 SUBROUTINE ORPLIN(NOSIM,ZYOVEC,CMO,UDV,PVX,FC,FV,FCAC, 208 KFCX = KZYMAT + NOSIM * NORBT * NORBT 209 KFVX = KFCX + NOSIM * NORBT * NORBT 210 KQAX = KFVX + NOSIM * NORBT * NORBT 211 KQBX = KQAX + NOSIM * NORBT * NASHT 212 KWRK1 = KQBX + NOSIM * NORBT * NASHT 223 CALL RSPZYM(NOSIM,ZYOVEC,WRK(KZYMAT)) 240 CALL RSPOLI(0,NOSIM,UDV,DUMMY,0,FC,FV,PVX,WRK(KZYMAT), 616 MAXORP = KZRED + NOSIM*(MAXITO+2) 663 CALL OUTPUT(A1,1,KZYWOP,1,NOSIM,KZYWOP,NOSIM,1,LUPRI) [all …]
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H A D | rspcr7.F | 180 NOSIM = 0 184 NOSIM = 1 190 NOSIM = 1 205 IF(NOSIM.GT.0) THEN 215 CALL RSPLIN(NCSIM,NOSIM,WRK(KBVEC),WRK(KBVEC),
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H A D | rspqmmm.F | 64 IF ( NOSIM .GT.0 ) THEN 68 CALL OUTPUT(SOVECS,1,KZYVAR,1,NOSIM,KZYVAR,NOSIM,1,LUPRI) 76 CALL OUTPUT(SOVECS,1,KZYVAR,1,NOSIM,KZYVAR,NOSIM,1,LUPRI) 609 CALL OUTPUT(SVEC,1,KZYVAR,1,NOSIM,KZYVAR,NOSIM,1,LUPRI) 660 KTXYAT = KTXYOA + NOSIM 665 KWRK2 = KOVLP + NOSIM 742 IF (NOSIM.GT.0) THEN 756 DO 200 IOSIM = 1,NOSIM 893 DO IOSIM = 1,NOSIM 939 CALL OUTPUT(SVEC,1,KZYVAR,1,NOSIM,KZYVAR,NOSIM,1,LUPRI) [all …]
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H A D | rspe2c.F | 204 NOSIM = 1 1256 NOSIM=NOSIM+1 1389 NOSIM = 0 1410 NOSIM = NOSIM + 1 1445 NOSIM = NOSIM + 1 1495 NOSIM = 0 1500 NOSIM = NOSIM + 1 1511 * 1,NOSIM,KZYWOP,NOSIM,-1,LUPRI) 2762 NOSIM = NOSIM +1 3311 NOSIM = NOSIM +1 [all …]
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/sirius/ |
H A D | sirlintrn.F | 186 MOSIM = NOSIM 295 DO 200 IOSIM = 1,NOSIM 415 DO IOSIM = 1,NOSIM 459 DO IOSIM = 1,NOSIM 474 DO IOSIM = 1,NOSIM 594 IF (NOSIM .GT. 0) THEN 612 IF (NOSIM.GT.0) THEN 613 DO 210 IOSIM = 1,NOSIM 662 IF (NOSIM .GT. 0) THEN 845 1000 IF (NOSIM.LE.0) GO TO 2000 [all …]
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H A D | sirtr1.F | 127 MOSIM = NOSIM 197 L_FXV = NOSIM*N2ORBX 268 DO 1200 IOSIM = 1,NOSIM 297 IF (NOSIM .GT. 0) THEN 305 IF (.NOT. ORBLIN .AND. NOSIM .GT. 0) CALL TR1EMY(NOSIM,FXC,EMYX) 322 DIMENSION FXC(NORBT,NORBT,NOSIM), EMYX(NOSIM) 341 DO 300 IOSIM = 1,NOSIM 593 MOSIM = MAX(0,NOSIM) 866 CALL DAXPY(N2BASX,D1,DXVAO(1,NOSIM),1,DXCAO(1,NOSIM),1) 957 MOSIM = MAX(0,NOSIM) [all …]
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H A D | sirnr.F | 192 NTSIM = NCSIM + NOSIM 229 NOLIN = NOLIN + NOSIM 327 NTSIM = NCSIM + NOSIM 588 NOSIM = 1 594 NOSIM = 0 600 IF (NOSIM.GT.0) THEN 622 IF (NOSIM.GT.0) THEN 839 NOSIM = 0 844 NOSIM=NOSIM+1 895 IF (NOSIM .GT. 0) THEN [all …]
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H A D | sirsolpcm.F | 854 IF ( NOSIM .GT.0 ) THEN 863 CALL OUTPUT(SOVECS,1,NWOPPT,1,NOSIM,NWOPPT,NOSIM,1,LUPRI) 870 CALL OUTPUT(SOVECS,1,NWOPPT,1,NOSIM,NWOPPT,NOSIM,1,LUPRI) 1129 DIMENSION VTEX(NTS,NOSIM), QTEX(NTS,NOSIM), INTREP(9*MXCENT), 1182 KW20 = KJPXAC + NOSIM 1212 IF (NOSIM.GT.0) THEN 1213 DO 210 IOSIM = 1,NOSIM 1251 DO IOSIM = 1, NOSIM 1292 DO IOSIM = 1, NOSIM 1323 DO IOSIM = 1 , NOSIM [all …]
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H A D | sirsol.F | 1360 IF ( NOSIM .GT.0 ) THEN 1713 KUBO = KTEXY + NOSIM 1769 IF (NOSIM.GT.0) THEN 1770 DO 210 IOSIM = 1,NOSIM 1844 DO 200 IOSIM = 1,NOSIM 1888 DO 600 IOSIM = 1,NOSIM 1919 DO 700 IOSIM = 1,NOSIM 1945 DO 800 IOSIM = 1,NOSIM 1954 DO 900 IOSIM = 1,NOSIM 2159 IF (NOSIM .GT. 0) THEN [all …]
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H A D | sirief.F | 1079 DO IOSIM = 1, NOSIM 1087 DO IOSIM = 1, NOSIM 1155 DIMENSION VTEX(NTS,NOSIM), UCMO(NORBT*NBAST), UBO(NOSIM*N2ORBX), 1165 CALL DZERO(WORK,NOSIM*NDIMZ) 1166 CALL DZERO(VTEX,NTS*NOSIM) 1175 KJ1XAC = KJ1XSQ + N2ORBX*NOSIM 1176 KUCMO = KJ1XAC + N2ASHX*NOSIM 1179 KPCMX = KUBO + N2ORBX*NOSIM 1180 KLAST = KPCMX + N2ORBX*NOSIM 1214 DO IOSIM = 1, NOSIM [all …]
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H A D | sirneo.F | 232 NTSIML = NCSIM + NOSIM 284 NOSIM = 0 289 NOSIM = NOSIM + 1 502 NTSIML = NCSIM + NOSIM 815 NOSIM = 0 1548 NOSIM = NOSIM + NOVEC 1569 NOSIM = -NOSIM 1729 NTSIM = NCSIM + NOSIM 1946 NOSIM = 0 2129 NOSIM = NOSIM + NOVEC [all …]
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H A D | sirtest.F | 77 NOSIM = 0 81 NOSIM = 1 94 IF(NOSIM.GT.0) THEN 104 CALL LINTRN(NCSIM,NOSIM,WRK(KBVEC),WRK(KBVEC),CMO,CREF,EACTVN,
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H A D | sirqm3.F | 1448 IF ( NOSIM .GT.0 ) THEN 1499 KUCMO = KRXYO + NOSIM*NNORBX 1501 KFSOLAO = KUBO + NOSIM*N2ORBX 1538 * NSVEC,NOSIM,1,LUPRI) 1544 CALL DZERO(WRK(KUBO),NOSIM*N2ORBX) 1550 IF (NOSIM.GT.0) THEN 1551 DO 210 IOSIM = 1,NOSIM 1566 DO 200 IOSIM = 1,NOSIM 1747 DO 600 IOSIM = 1,NOSIM 1757 DO 800 IOSIM = 1,NOSIM [all …]
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H A D | sirqmmm.F | 2888 NOSIM = 1 3015 NOSIM = 3 3202 NOSIM = 6 5634 CALL OUTPUT(SOVECS,1,NWOPPT,1,NOSIM,NWOPPT,NOSIM,1,LUPRI) 5643 CALL OUTPUT(SOVECS,1,NWOPPT,1,NOSIM,NWOPPT,NOSIM,1,LUPRI) 6166 IF (NOSIM.GT.0) THEN 6167 DO IOSIM = 1,NOSIM 6300 DO IOSIM = 1, NOSIM 6363 DO IOSIM = 1, NOSIM 6445 DO IOSIM = 1, NOSIM [all …]
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/abacus/ |
H A D | abaenr.F | 140 NOSIM = 0 145 NOSIM = NOSIM + 1 253 NOSIM=0 258 NOSIM=NOSIM+1 662 NOSIM=0 681 NOSIM=NOSIM+1 1250 NOSIM = 0 1254 NOSIM = 1 1410 NOSIM = 0 1427 DO 200 I = 1, NOSIM [all …]
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H A D | abaqm3.F | 66 NOSIM = 3 133 NOSIM = 9 357 INTEGER IATNOW, NOSIM 382 CALL MPIXBCAST(NOSIM,1,'INTEGER',MASTER) 449 INTEGER IATNOW, NOSIM 489 NOSIM = 3 555 INTEGER IATNOW, NOSIM 659 INTEGER IATNOW, NOSIM 716 NOSIM = 9 833 NOSIM = 0 [all …]
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H A D | herpar.F | 2828 DIMENSION EXPVAL(NTS,NOSIM) 2885 CALL DZERO(WORK(NOSIM*MATDIM+1),MATDIM*NOSIM) 2886 CALL MPI_REDUCE(WORK(NOSIM*MATDIM+1),DMAT,MATDIM*NOSIM, 2935 KINTRP = KDEN + MATDIM*NOSIM 2989 DO IOSIM = 1, NOSIM 3002 DO IOSIM = 1, NOSIM 3046 DIMENSION VTEX(NTS,NOSIM), UCMO(NORBT*NBAST), UBO(NOSIM*N2ORBX), 3105 CALL DZERO(WORK,NOSIM*NDIMZ) 3106 CALL DZERO(VTEX,NTS*NOSIM) 3209 DO IOSIM = 1, NOSIM [all …]
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H A D | abaqmmm.F | 99 NOSIM = 3 169 NOSIM = 9 283 NOSIM = 9 421 NOSIM = 9 603 NOSIM = 0 663 NOSIM = 0 744 NOSIM = 0 848 NOSIM = 0 1082 NOSIM = 3 1311 NOSIM = 9 [all …]
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