/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/abacus/ |
H A D | abaqmmm.F | 90 IF (LWRK .LT. 0) CALL ERRWRK('QMMMFIRST',-KLAST,LWORK) 155 IF (LWRK .LT. 0) CALL ERRWRK('QMMMFIRST',-KLAST,LWORK) 255 IF (LWRK .LT. 0) CALL ERRWRK('QMMMFIRST',-KLAST,LWORK) 370 IF (LWRK .LT. 0) CALL ERRWRK('QMMMFIRST',-KLAST,LWORK) 592 IF (LWRK .LT. 0) CALL ERRWRK('QMMMB2',-KLAST,LWORK) 649 IF (LWRK .LT. 0) CALL ERRWRK('QMMMB2',-KLAST,LWORK) 716 IF (LWRK .LT. 0) CALL ERRWRK('QMMMB2',-KLAST,LWORK) 798 IF (LWRK .LT. 0) CALL ERRWRK('QMMMB2',-KLAST,LWORK) 1951 IF (LWRK .LT. 0) CALL ERRWRK('QMMMB2_M1',-KLAST,LWORK) 2087 IF (LWRK .LT. 0) CALL ERRWRK('QMMMB2_S1',-KLAST,LWORK) [all …]
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H A D | abarspn.F | 216 IF (LWTRA.LT.0) CALL ERRWRK('ABARSP 1',-(KWTRA-1),LWRK) 255 IF (LWSYM.LT.0) CALL ERRWRK('ABARSP ',KWSYM,LWRK) 340 IF (LFREE.LT.0) CALL ERRWRK('ABARSP 2',-(KTOT-1),LWRK)
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/rsp/ |
H A D | rspcr7.F | 55 IF (LWRKF.LT.0) CALL ERRWRK('S4INIT',KFREE-1,LWRK) 99 IF (LFREE.LT.0) CALL ERRWRK('TRZYMT',KFREE-1,LWRK) 171 IF (LWRK1.LT.0) CALL ERRWRK('RSPES2',KWRK1-1,LWRK)
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H A D | rspmc1.F | 59 IF (LWRKF.LT.0) CALL ERRWRK('A3INIT',KFREE-1,LWRK) 200 IF (LFREE.LT.0) CALL ERRWRK('ACASE1',KFREE-1,LWRK) 329 IF (LFREE.LT.0) CALL ERRWRK('ACASE1',KFREE-1,LWRK) 427 IF (LFREE.LT.0) CALL ERRWRK('ACASE3',KFREE-1,LWRK) 523 IF (LWRKF.LT.0) CALL ERRWRK('X3INIT',KFREE-1,LWRK) 646 IF (LFREE.LT.0) CALL ERRWRK('XCASE1',KFREE-1,LWRK) 854 IF (LFREE.LT.0) CALL ERRWRK('XCASE1',KFREE-1,LWRK) 967 IF (LFREE.LT.0) CALL ERRWRK('XCASE1',KFREE-1,LWRK)
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H A D | rspqmmm.F | 179 IF (LWRK1 .LT. 0) CALL ERRWRK('PELNC',-KWRK1,LWRK1) 223 IF (LWRK2 .LT. 0) CALL ERRWRK('PELNC',-KWRK2,LWRK2) 668 IF (LWRK2 .LT. 0) CALL ERRWRK('QMMMLNO',-KWRK2,LWRK2) 1069 IF (LWRK1 .LT. 0) CALL ERRWRK('QMMMQRO',-KWRK,LWRK1) 1137 IF (LWRK2 .LT. 0) CALL ERRWRK('QMMMQRO',-KLAST,LWRK2) 1375 IF (LWRK1 .LT. 0) CALL ERRWRK('QMMMCRO',-KWRK,LWRK1) 1446 IF (LWRK2 .LT. 0) CALL ERRWRK('QMMMCRO',-KLAST,LWRK2) 2944 IF (LWRK2 .LT. 0) CALL ERRWRK('QMMMLNO_M1',-KLAST,LWRK2) 3073 IF (LWRK2 .LT. 0) CALL ERRWRK('QMMMLNO_S1',-KLAST,LWRK2) 3148 IF (LWRK2 .LT. 0) CALL ERRWRK('QMMMLNO_M2',-KLAST,LWRK2) [all …]
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H A D | rsptmo3.F | 135 IF (LWRK1.LT.0) CALL ERRWRK('CRPPVE 1',KWRK1-1,LWRK) 183 IF (LWRK2.LT.0) CALL ERRWRK('CRPPVE 2',KWRK2-1,LWRK)
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H A D | rspcr4.F | 99 IF (LWRK1.LT.0) CALL ERRWRK('CRLRV1 1',KWRK1-1,LWRK) 268 IF (LWRK1.LT.0) CALL ERRWRK('CRLRV3',KWRK1-1,LWRK)
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H A D | rspvec.F | 87 IF (LWRK1.LT.0) CALL ERRWRK('RSPVEC 1',KWRK1-1,LWRK) 106 IF (LLEFT.LT.0) CALL ERRWRK('RSPVEC 2',LLEFT-1,LWRK) 434 IF (LWRK1.LT.0) CALL ERRWRK('QRPPVE 1',KWRK1-1,LWRK) 482 IF (LWRK2.LT.0) CALL ERRWRK('QRPPVE 2',KWRK2-1,LWRK) 657 CALL ERRWRK('QRLRVE',-KWRKE,LWRK) 2095 * CALL ERRWRK('QRSMO 2',KFREE-1,LWRK) 2136 * CALL ERRWRK('QRSMO 3',KFREE-1,LWRK) 2161 * CALL ERRWRK('QRSMO 4',KFREE-1,LWRK) 3177 * CALL ERRWRK('QREXM 2',KFREE-1,LWRK) 3199 * CALL ERRWRK('QREXM 3',KFREE-1,LWRK) [all …]
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H A D | rspqrx3.F | 130 IF (LWRKS.LT.0) CALL ERRWRK('T3DRV',KWRK-1,LWRK) 588 IF (LWOIT.LT.0) CALL ERRWRK('E3DRV',KWOIT-1,LWRK) 593 IF (LFREE.LT.0) CALL ERRWRK('E3DRV',KFREE-1,LWRK) 1156 IF (LWRKO.LT.0) CALL ERRWRK('RSP2CR 1',KWRKO-1,LWRK) 2128 IF (LFREE.LT.0) CALL ERRWRK('CONEX',KFREE-1,LWRK) 2357 IF (LWRKF.LT.0) CALL ERRWRK('S3INIT',KFREE-1,LWRK) 2857 IF (LFREE.LT.0) CALL ERRWRK('TRZYMT',KFREE-1,LWRK) 2944 IF (LWRKF.LT.0) CALL ERRWRK('X2INIT',KFREE-1,LWRK) 3304 IF (LWRKF.LT.0) CALL ERRWRK('A2INIT',KFREE-1,LWRK) 3902 IF (LFREE.LT.0) CALL ERRWRK('CONSX',KFREE-1,LWRK) [all …]
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H A D | rspcr2.F | 126 IF (LWRK1.LT.0) CALL ERRWRK('CRLRV1 1',KWRK1-1,LWRK) 356 IF (LFREE.LT.0) CALL ERRWRK('XYVEC Y2X',KFREE,LWRK)
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H A D | mcdrsp.F | 305 IF (LWRK1.LT.0) CALL ERRWRK('RSPCTLMCD 1',KWRK1-1,LWRK) 351 IF (LWRK2.LT.0) CALL ERRWRK('RSPCTLMCD 2',KWRK2-1,LWRK) 710 IF (LTOT.LT.0) CALL ERRWRK('LRSTMCD 2',KTOT-1,LWRK) 743 IF (LWRK1.LT.0) CALL ERRWRK('LRSTMCD 3',KWRK1-1,LWRK) 1815 IF (LWRK1.LT.0) CALL ERRWRK('RSPNEXMCD 1',KWRK1-1,LWRK) 1882 IF (LWRK1.LT.0) CALL ERRWRK('RSPNEXMCD 2',KWRK1-1,LWRK) 2009 IF (LTOT.LT.0) CALL ERRWRK('RSPNEXMCD 3',KTOT-1,LWRK) 2188 IF (LWRK1.LT.0) CALL ERRWRK('RSPNEXMCD 4',KWRK1-1,LWRK) 2466 IF (LNEED .GT. LWRK) CALL ERRWRK('RSPRED',-LNEED,LWRK)
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H A D | rsporp.F | 214 IF (LWRK1.LT.0) CALL ERRWRK('ORPLIN',KWRK1-1,LWRK) 629 IF (LWRK1.LT.0) CALL ERRWRK('ORPPAR',KWRK1-1,LWRK) 961 IF (LWRK.LT.LNDSLI) CALL ERRWRK('ORPSVE',LNDSLI,LWRK)
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H A D | rspe2c.F | 116 IF (LWRK1.LT.0) CALL ERRWRK('E2SYM',KWRK1-1,LWRK) 1028 IF (LFREE.LT.0) CALL ERRWRK('H2XSIG',KFREE-1,LWRK) 1353 IF (LTOT.LT.0) CALL ERRWRK('LRST 2',KTOT-1,LWRK) 1384 IF (LWRK1.LT.0) CALL ERRWRK('LRST 3',KWRK1-1,LWRK) 4805 IF (LWRK1.LT.0) CALL ERRWRK('RSPLR 2',KWRK1-1,LWRK) 4858 IF (LWRK1.LT.0) CALL ERRWRK('RDS2',KWRK1-1,LWRK) 4915 IF (LWRK1.LT.0) CALL ERRWRK('RDS2X',KWRK1-1,LWRK) 4987 IF (LWRK1.LT.0) CALL ERRWRK('RSPRES',KWRK1-1,LWRK) 5194 IF (LWRK1.LT.0) CALL ERRWRK('RSPES2',KWRK1-1,LWRK) 5828 IF (LWRK1.LT.0) CALL ERRWRK('E2OSYM',KWRK1-1,LWRK) [all …]
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H A D | expone.F | 160 IF (LWRK1.LT.0) CALL ERRWRK('PRP1AVE',KWRK1-1,LWRK) 606 IF (LWRK1.LT.0) CALL ERRWRK('MIXS0',KWRK1-1,LWRK)
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H A D | rspc82.F | 98 IF (LWRKS.LT.0) CALL ERRWRK('RSPLIN',KWRKS-1,LWRK) 174 IF (LFREE.LT.0) CALL ERRWRK('RSPSLI',KFREE-1,LWRK) 610 IF (LWRKRS.LT.0) CALL ERRWRK('RSPELI',KRSPCL-1,LWRK) 1134 IF (LWRK1.LT.0) CALL ERRWRK('RSPNEX 1',KWRK1-1,LWRK) 1201 IF (LWRK1.LT.0) CALL ERRWRK('RSPNEX 2',KWRK1-1,LWRK) 1328 IF (LTOT.LT.0) CALL ERRWRK('RSPNEX 3',KTOT-1,LWRK) 1526 IF (LWRK1.LT.0) CALL ERRWRK('RSPNEX 4',KWRK1-1,LWRK) 2833 IF (LNEED .GT. LWRK) CALL ERRWRK('RSPRED',-LNEED,LWRK) 3271 IF (LTOT.LT.0) CALL ERRWRK('PPST 1',KTOT-1,LWRK) 3450 IF (LTOT.LT.0) CALL ERRWRK('PPST 2',KTOT-1,LWRK)
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/sirius/ |
H A D | sirqmmm.F | 53 IF (LWRK1 .LT. 0) CALL ERRWRK('QMMMFCK',-KEND,LWRK) 127 IF (LWRK1 .LT. 0) CALL ERRWRK('QMMM_FCK_AO',-KWRK1,LWRK) 626 CALL ERRWRK('QMMM_POLARI 1',-KWRK2,LWRK) 656 CALL ERRWRK('QMMM_POLARI 2',-KWRK2,LWRK) 788 IF (LWRK1 .LT. 0) CALL ERRWRK('QMMMFCKMO',-KWRK,LWRK) 1585 IF (LWRK1 .LT. 0) CALL ERRWRK('MM_PROPS',-KEND,LWRK) 2253 IF (LWRK1 .LT. 0) CALL ERRWRK('F2QMMM 1',-KEND,LWRK) 4683 CALL ERRWRK('MM_POLAR_CONTR_M',-KWRK2,LWRK) 5247 IF (LWRK1 .LT. 0) CALL ERRWRK('PEGRD',-KWRK1,LWRK1) 5751 IF (LWRK1 .LT. 0) CALL ERRWRK('PELNC',-KWRK1,LWRK1) [all …]
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H A D | sirqm3.F | 55 IF (LWRK1 .LT. 0) CALL ERRWRK('QM3FCK',-KEND,LWRK) 154 IF (LWRK1 .LT. 0) CALL ERRWRK('QM3_RRA',-KWRK1,LWRK) 391 IF (LWRK1 .LT. 0) CALL ERRWRK('QM3_NS',-KWRK1,LWRK) 581 IF (LWRK1 .LT. 0) CALL ERRWRK('QM3_NSP',-KWRK1,LWRK) 889 IF (LWRK1 .LT. 0) CALL ERRWRK('QM3_FMO',-KWRK1,LWRK) 1351 IF (LWRK1 .LT. 0) CALL ERRWRK('QM3GRAD',-KWRK,LWRK) 1437 IF (LWRK1 .LT. 0) CALL ERRWRK('QM3LIN',-KWRK,LWRK) 1516 IF (LWRK1 .LT. 0) CALL ERRWRK('QM3HESS',-KWRK,LWRK) 1796 IF (LWRK1 .LT. 0) CALL ERRWRK('QM3FCKMO',-KWRK,LWRK)
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H A D | siropt.F | 257 IF (LWRKG.LT.0) CALL ERRWRK('SIROPT.GRAD',-KWRKG,LFREE) 262 * CALL ERRWRK('SIROPT.SIRORB',-KWOCTL,LFREE) 271 IF (LWRK2 .GT. LFREE) CALL ERRWRK('SIROPT.SIRNEO',-LWRK2,LFREE) 1145 IF (LWRKG > LFREE) CALL ERRWRK('SIROPT-PELIB', -KWRKG, LFREE) 1356 IF (LNEED .GT. LSCRA) CALL ERRWRK('RHFENR',LNEED,LSCRA) 1750 IF (LW22 .LT. 0) CALL ERRWRK('OPTST.CICTL',-KW22,LFREE) 2044 IF (LW31 .LE. 0) CALL ERRWRK('OPTST.SIRCNO',-KW31,LFREE) 2711 IF (KEND .GT. LFREE) CALL ERRWRK('WR_SIRIFC',KEND,LFREE) 2900 & CALL ERRWRK('WR_SIRIFC-SOLVENT',KWRK2,LFREE) 2924 IF (KWRK2 .GT. LFREE) CALL ERRWRK('WRSIFC-2',KWRK2,LFREE) [all …]
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H A D | sirsav.F | 199 & CALL ERRWRK('SIRSAV for REDL',KEND,LFREE) 289 IF (NSIM .LE. 0) CALL ERRWRK('SIRSAV (for NSIM = 1)',2*NVAR,LFREE) 822 IF (KNEED .GT. LFRSAV) CALL ERRWRK('MO_ROTATE_1',KNEED,LFRSAV) 927 IF (KNEED .GT. LFRSAV) CALL ERRWRK('MO_ROTATE_2',KNEED,LFRSAV)
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H A D | sirnr.F | 138 CALL ERRWRK('SIRNR.LINTRN',KWRK2,LFREE) 161 * CALL ERRWRK('SIRNR.(LINTRN,SNRRED)',KWRK2,LFREE) 483 IF (MAXSIM .LE. 0) CALL ERRWRK('SNRST',NVAR,LBVECS) 610 * CALL ERRWRK('SNRST.ORTBVC',(KTT0+NCSIM+NOSIM),LBVECS)
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H A D | sirgp.F | 23 SUBROUTINE ERRWRK (STRING,LNEED,LAVAIL) subroutine 89 IF (LNEED .GT. LFREE) CALL ERRWRK('SYMORT',LNEED,LFREE) 1768 IF (LFREE .LT. N2BASX) CALL ERRWRK('RDSUPM',-N2BASX,LFREE) 1982 CALL ERRWRK('RDSUPP.TYP1',LENP,LFREE) 1984 CALL ERRWRK('RDSUPP.TYP2',LENP,LFREE) 2030 IF (LNEED .GT. LWRK) CALL ERRWRK('SIRH1.RDPROP',LNEED,LWRK) 2427 IF (LWRK .LT. NCONF) CALL ERRWRK('SIRPHP',NCONF,LWRK)
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H A D | sircino.F | 72 IF (LW22 .LT. 0) CALL ERRWRK(' CINO',-KW22,LFREE)
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H A D | sirci.F | 366 CALL ERRWRK('CICTL.CILIN',-LNEED,LWRK ) 383 CALL ERRWRK('CICTL.CIRED',MW3,LWRK ) 875 IF (KEND.GT.LFREE) CALL ERRWRK('CIINTS',KEND,LFREE) 1172 IF (LCW .LT. 0) CALL ERRWRK('CILIN',-KCW,LFREE) 1337 IF (MAXRCV.LE.0) CALL ERRWRK('CINEX',(MWRK0+MWRK1),LFREE) 2419 IF (LWRK .LT. NRS+NCONF) CALL ERRWRK('CIST1',(NRS+NCONF),LWRK) 2770 IF (LW1 .LE. 0) CALL ERRWRK('GETDVREF',-KW1,LWRK) 2837 IF (LW1 .LE. 0) CALL ERRWRK('GETUDVREF',-KW1,LWRK) 2903 IF (LW1 .LE. 0) CALL ERRWRK('GETS2REF',-KW1,LWRK)
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H A D | sirsolpcm.F | 141 IF (LWRK1 .LT. 0) CALL ERRWRK('PCMGRD',-KWRK1,LFREE) 553 IF (LWRK1 .LT. 0) CALL ERRWRK('PCMFCK',-KWRK1,LFREE) 615 IF (LWRK1 .LT. N2BASX) CALL ERRWRK('PCMFCK-2',-KWRK1,LFREE) 944 IF (KNEED .GT. LFREE) CALL ERRWRK('PCMLNC',KNEED,LFREE) 1203 IF (KNEED .GT. LFREE) CALL ERRWRK('PCMLNO',KNEED,LFREE)
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H A D | symchk.F | 97 IF (MCVEC .LT. 2) CALL ERRWRK('CICHCK',3*NCONF,LVEC)
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