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Searched refs:CONVER (Results 1 – 25 of 46) sorted by relevance

12

/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/lucita/
H A Ddiagonalize.F160 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 …]
H A Dpar_solver.F605 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
H A Dpar_lucia.F27 & EIG,TEST,E_CONV,RTCNV,CONVER,ITER,
60 LOGICAL CONVER
196 CONVER = .FALSE.
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/lucia/
H A Dmicdv6o.F8 & 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
H A Dlucia_gencc4.F923 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
H A Dlucia_ccrsp.F437 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
H A Dlucia4.F2616 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 …]
H A Dbaserou.F2203 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 …]
H A Dlucia_ic.F92 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 …]
H A Dlucia3.F842 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 …]
H A Dlucia_mcscf.F2 & 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
H A Dlucia1.F1297 LOGICAL CONVER
1366 CONVER = .FALSE.
1416 IF(EVALDF.LT.1.0D-7.AND.EVECOV.GT.0.999D0) CONVER = .TRUE.
1417 IF(CONVER) GOTO 901
H A Dlucia_akbk.F2443 & 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/lucia/
H A Dmicdv6o.F8 & 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
H A Dlucia_gencc4.F923 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
H A Dlucia_ccrsp.F437 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
H A Dlucia4.F2616 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 …]
H A Dbaserou.F2191 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 …]
H A Dlucia_ic.F92 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 …]
H A Dlucia3.F842 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 …]
H A Dlucia_mcscf.F2 & 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
H A Dlucia1.F1297 LOGICAL CONVER
1366 CONVER = .FALSE.
1416 IF(EVALDF.LT.1.0D-7.AND.EVECOV.GT.0.999D0) CONVER = .TRUE.
1417 IF(CONVER) GOTO 901
H A Dlucia_akbk.F2443 & 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
H A Dlucia_icei.F876 & EFINAL,CONVER,VNFINAL)
1524 & EFINAL,CONVER,VNFINAL)
1533 & EFINAL,CONVER,VNFINAL)
1542 & EFINAL,CONVER,VNFINAL)
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/abacus/
H A Dabavib.F2790 & 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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