/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/lucita/ |
H A D | diagonalize.F | 160 CONVER = .FALSE. 285 CONVER = .TRUE. 467 IF( CONVER ) THEN 1211 CONVER = .TRUE. 1642 LOGICAL CONVER 2908 LOGICAL CONVER 3274 LOGICAL CONVER 3714 LOGICAL CONVER 4146 LOGICAL CONVER 4324 IF(CONVER) THEN [all …]
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H A D | par_solver.F | 605 LOGICAL CONVER 673 CONVER = .FALSE. 856 CONVER = .TRUE. 871 & EIG,THRQC,THRQE,root_converged,CONVER, 954 IF( CONVER ) THEN 1403 IF( ITER .LE. MAXIT .AND. .NOT. CONVER) GOTO 1000 1424 IF( .NOT. CONVER ) THEN
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H A D | par_lucia.F | 27 & EIG,TEST,E_CONV,RTCNV,CONVER,ITER, 60 LOGICAL CONVER 196 CONVER = .FALSE.
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/lucia/ |
H A D | micdv6o.F | 8 & CONVER,RNRM_CNV,ISBSPPR_ACT) 71 LOGICAL CONVER 121 CONVER = .FALSE. 235 CONVER = .TRUE. 275 IF(IROOT.LE.NCNV_RT) CONVER = .FALSE. 408 IF(CONVER) THEN 935 IF( ITER .LE. MAXIT .AND. .NOT. CONVER) GOTO 1000 ! End of loop over iterations 941 IF(CONVER.AND.ITER.LE.MAXIT) THEN 956 IF( .NOT. CONVER ) THEN
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H A D | lucia_gencc4.F | 923 LOGICAL CONVER 960 CONVER = .FALSE. 1098 CONVER = .FALSE. 1100 CONVER = .TRUE. 1103 IF(CONVER.OR.ITER.EQ.MAXIT.OR.NVEC.EQ.MAXVEC) THEN 1117 IF (.NOT.CONVER) THEN 1140 CONVER = .FALSE. 1144 IF(.NOT.CONVER) THEN 1177 IF(CONVER) GOTO 1001 1187 IF(CONVER) THEN
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H A D | lucia_ccrsp.F | 437 LOGICAL CONVER 514 CONVER = .FALSE. 640 CONVER = .TRUE. 671 CONVER = .FALSE. 780 IF( CONVER ) GOTO 901 894 & .AND. .NOT.CONVER) THEN 969 IF(NVEC+NROOT.GT.MAXVEC .OR. CONVER .OR. MAXIT .EQ.ITER)THEN 992 IF(ITER.LT.MAXIT .AND. (.NOT.CONVER)) THEN 1053 IF( ITER .LE. MAXIT .AND. .NOT. CONVER) GOTO 1000 1065 IF( .NOT. CONVER ) THEN
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H A D | lucia4.F | 2616 CONVER = .FALSE. 2698 CONVER = .TRUE. 3010 LOGICAL CONVER 3026 CONVER = .FALSE. 3072 CONVER = .TRUE. 3190 IF(CONVER) THEN 3197 IF(CONVER) THEN 3666 CONVER = .FALSE. 3731 CONVER = .TRUE. 4160 CONVER = .FALSE. [all …]
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H A D | baserou.F | 2203 LOGICAL CONVER 2328 CONVER = .FALSE. 3627 CONVER = .FALSE. 3693 CONVER = .TRUE. 4086 LOGICAL CONVER 4090 CONVER = .FALSE. 4375 CONVER = .FALSE. 4448 CONVER = .TRUE. 5123 LOGICAL CONVER 5127 CONVER = .FALSE. [all …]
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H A D | lucia_ic.F | 92 LOGICAL CONVER 4437 LOGICAL CONVER 4859 CONVER = .TRUE. 6500 CONVER = .FALSE. 6613 CONVER = .TRUE. 7828 LOGICAL CONVER,CONVERL 8084 CONVER =.FALSE. 8179 IF(CONVER) GOTO 1001 10268 CONVER =.FALSE. 11974 CONVER =.FALSE. [all …]
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H A D | lucia3.F | 842 LOGICAL CONVER,RTCNV(10) 876 CONVER = .FALSE. 942 CONVER = .TRUE. 981 CONVER = .FALSE. 1105 IF( CONVER ) GOTO 901 1232 IF( .NOT. CONVER ) THEN 5276 LOGICAL CONVER 5327 CONVER = .FALSE. 5441 CONVER = .TRUE. 5613 IF(CONVER) THEN [all …]
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H A D | lucia_mcscf.F | 2 & EFINAL,CONVER,VNFINAL) 52 LOGICAL CONV_F,CONV_FL,CONVER 386 CONVER = .FALSE. 524 IF(ABS(DELTA_E).LE.THRES_E) CONVER = .TRUE. 526 IF(CONVER) THEN 1196 CONVER = .TRUE. 1207 IF(CONVER) THEN
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H A D | lucia1.F | 1297 LOGICAL CONVER 1366 CONVER = .FALSE. 1416 IF(EVALDF.LT.1.0D-7.AND.EVECOV.GT.0.999D0) CONVER = .TRUE. 1417 IF(CONVER) GOTO 901
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H A D | lucia_akbk.F | 2443 & EFINAL,CONVER,VNFINAL) 2487 LOGICAL CONV_F,CONVER 2833 CONVER = .FALSE. 2954 IF(ABS(DELTA_E).LE.THRES_E) CONVER = .TRUE. 2956 IF(CONVER) THEN 3540 CONVER = .TRUE. 3550 IF(CONVER) THEN
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/lucia/ |
H A D | micdv6o.F | 8 & CONVER,RNRM_CNV,ISBSPPR_ACT) 71 LOGICAL CONVER 121 CONVER = .FALSE. 235 CONVER = .TRUE. 275 IF(IROOT.LE.NCNV_RT) CONVER = .FALSE. 408 IF(CONVER) THEN 935 IF( ITER .LE. MAXIT .AND. .NOT. CONVER) GOTO 1000 ! End of loop over iterations 941 IF(CONVER.AND.ITER.LE.MAXIT) THEN 956 IF( .NOT. CONVER ) THEN
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H A D | lucia_gencc4.F | 923 LOGICAL CONVER 960 CONVER = .FALSE. 1098 CONVER = .FALSE. 1100 CONVER = .TRUE. 1103 IF(CONVER.OR.ITER.EQ.MAXIT.OR.NVEC.EQ.MAXVEC) THEN 1117 IF (.NOT.CONVER) THEN 1140 CONVER = .FALSE. 1144 IF(.NOT.CONVER) THEN 1177 IF(CONVER) GOTO 1001 1187 IF(CONVER) THEN
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H A D | lucia_ccrsp.F | 437 LOGICAL CONVER 514 CONVER = .FALSE. 640 CONVER = .TRUE. 671 CONVER = .FALSE. 780 IF( CONVER ) GOTO 901 894 & .AND. .NOT.CONVER) THEN 969 IF(NVEC+NROOT.GT.MAXVEC .OR. CONVER .OR. MAXIT .EQ.ITER)THEN 992 IF(ITER.LT.MAXIT .AND. (.NOT.CONVER)) THEN 1053 IF( ITER .LE. MAXIT .AND. .NOT. CONVER) GOTO 1000 1065 IF( .NOT. CONVER ) THEN
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H A D | lucia4.F | 2616 CONVER = .FALSE. 2698 CONVER = .TRUE. 3010 LOGICAL CONVER 3026 CONVER = .FALSE. 3072 CONVER = .TRUE. 3190 IF(CONVER) THEN 3197 IF(CONVER) THEN 3666 CONVER = .FALSE. 3731 CONVER = .TRUE. 4160 CONVER = .FALSE. [all …]
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H A D | baserou.F | 2191 LOGICAL CONVER 2316 CONVER = .FALSE. 3615 CONVER = .FALSE. 3681 CONVER = .TRUE. 4074 LOGICAL CONVER 4078 CONVER = .FALSE. 4363 CONVER = .FALSE. 4436 CONVER = .TRUE. 5111 LOGICAL CONVER 5115 CONVER = .FALSE. [all …]
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H A D | lucia_ic.F | 92 LOGICAL CONVER 4437 LOGICAL CONVER 4859 CONVER = .TRUE. 6500 CONVER = .FALSE. 6613 CONVER = .TRUE. 7828 LOGICAL CONVER,CONVERL 8084 CONVER =.FALSE. 8179 IF(CONVER) GOTO 1001 10268 CONVER =.FALSE. 11974 CONVER =.FALSE. [all …]
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H A D | lucia3.F | 842 LOGICAL CONVER,RTCNV(10) 876 CONVER = .FALSE. 942 CONVER = .TRUE. 981 CONVER = .FALSE. 1105 IF( CONVER ) GOTO 901 1232 IF( .NOT. CONVER ) THEN 5276 LOGICAL CONVER 5327 CONVER = .FALSE. 5441 CONVER = .TRUE. 5613 IF(CONVER) THEN [all …]
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H A D | lucia_mcscf.F | 2 & EFINAL,CONVER,VNFINAL) 52 LOGICAL CONV_F,CONV_FL,CONVER 386 CONVER = .FALSE. 524 IF(ABS(DELTA_E).LE.THRES_E) CONVER = .TRUE. 526 IF(CONVER) THEN 1196 CONVER = .TRUE. 1207 IF(CONVER) THEN
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H A D | lucia1.F | 1297 LOGICAL CONVER 1366 CONVER = .FALSE. 1416 IF(EVALDF.LT.1.0D-7.AND.EVECOV.GT.0.999D0) CONVER = .TRUE. 1417 IF(CONVER) GOTO 901
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H A D | lucia_akbk.F | 2443 & EFINAL,CONVER,VNFINAL) 2487 LOGICAL CONV_F,CONVER 2833 CONVER = .FALSE. 2954 IF(ABS(DELTA_E).LE.THRES_E) CONVER = .TRUE. 2956 IF(CONVER) THEN 3540 CONVER = .TRUE. 3550 IF(CONVER) THEN
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H A D | lucia_icei.F | 876 & EFINAL,CONVER,VNFINAL) 1524 & EFINAL,CONVER,VNFINAL) 1533 & EFINAL,CONVER,VNFINAL) 1542 & EFINAL,CONVER,VNFINAL)
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/abacus/ |
H A D | abavib.F | 2790 & C0L,C0NL,CBL,CBNL,CONVER,BOLTZ,ROAAFD,ROAGND, 2822 & CBNL(NCORD), CONVER(NCORD),BOLTZ(NCORD), 2934 CONVER(I) = CROSSK (FRVAL(F),FREQ(I)) 2963 & I,XTKAYS*FREQ(I),CONVER(I)*XFCONV,BOLTZ(I) 3034 & I, XTKAYS*FREQ(I),CONVER(I)*XFCONV,BOLTZ(I)
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