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Searched refs:NOSIM (Results 1 – 25 of 43) sorted by relevance

12

/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/rsp/
H A Drspief.F47 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 …]
H A Drspoli.F201 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 …]
H A Drspsol.F182 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 …]
H A Dqfock.F82 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 …]
H A Drspqm3.F208 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 …]
H A Dmcdrsp.F292 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 …]
H A Drspc82.F1339 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 …]
H A Drsporp.F171 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 …]
H A Drspcr7.F180 NOSIM = 0
184 NOSIM = 1
190 NOSIM = 1
205 IF(NOSIM.GT.0) THEN
215 CALL RSPLIN(NCSIM,NOSIM,WRK(KBVEC),WRK(KBVEC),
H A Drspqmmm.F64 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 …]
H A Drspe2c.F204 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 …]
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/sirius/
H A Dsirlintrn.F186 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 …]
H A Dsirtr1.F127 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 …]
H A Dsirnr.F192 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 …]
H A Dsirsolpcm.F854 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 …]
H A Dsirsol.F1360 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 …]
H A Dsirief.F1079 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 …]
H A Dsirneo.F232 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 …]
H A Dsirtest.F77 NOSIM = 0
81 NOSIM = 1
94 IF(NOSIM.GT.0) THEN
104 CALL LINTRN(NCSIM,NOSIM,WRK(KBVEC),WRK(KBVEC),CMO,CREF,EACTVN,
H A Dsirqm3.F1448 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 …]
H A Dsirqmmm.F2888 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 …]
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/abacus/
H A Dabaenr.F140 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 …]
H A Dabaqm3.F66 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 …]
H A Dherpar.F2828 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 …]
H A Dabaqmmm.F99 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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