/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/abacus/ |
H A D | her2sym.F | 137 DO 300 ICENT = 1, NOATMS 138 FACTOR = PT(IAND(ISOPDR(ICENT),IREPE)) 139 & *SIGNDR(ICENT,ICOOR) 140 ITYPE = 3*(ICENT - 1) + ICOOR 141 IF (ICENT .EQ. 1) THEN
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H A D | abalresc.F | 78 DO ICENT = 1, NUCIND 81 & NAMEX(3*ICENT)(1:4), '1' , 'x' , CORD(1,ICENT), 82 & '2' , 'y' , CORD(2,ICENT), 83 & '3' , 'z' , CORD(3,ICENT)
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H A D | abavib.F | 2108 DO 100 ICENT = 1, NUCIND 2109 MULCNT = ISTBNU(ICENT) 2155 DO 100 ICENT = 1, NUCIND 2156 MULCNT = ISTBNU(ICENT) 2630 DO ICENT = 1, NUCIND 3124 DO 10 ICENT = 1, NUCIND 3125 MULCNT = ISTBNU(ICENT) 3184 ICENT = 1 3190 ITRANS(ICENT) = ICENT 3191 I = ICENT + 1 [all …]
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H A D | hergp.F | 296 DO 100 ICENT = 1, NUCIND 297 MULCNT = ISTBNU(ICENT) 317 * (PT(IAND(ISYMAX(I,1),ISYMOP))*COORD(I,ICENT),I=1,3) 323 DO 300 ICENT = 1, NUCIND 324 MULCNT = ISTBNU(ICENT) 352 DO 100 ICENT = 1, NUCIND 353 MULCNT = ISTBNU(ICENT) 358 * (PT(IAND(ISYMAX(I,1),ISYMOP))*COORD(I,ICENT),I=1,3)
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H A D | abaloc.F | 2673 DO 100 ICENT = 1, NUCIND 2674 MULCNT = ISTBNU(ICENT) 2678 IF (NAMN(ICENT)(I:I) .NE. ' ') THEN 2680 NAME(J:J) = NAMN(ICENT)(I:I) 2685 ICHARGE = NINT(CHARGE(ICENT)) 2689 & NAME,IATOM,ICHARGE,(CORD(K,ICENT),K=1,3) 2692 & NAME,(CORD(K,ICENT),K=1,3) 2695 & NAME,(XTANG*CORD(K,ICENT),K=1,3) 2706 CRX = PT(IAND(ISYMAX(1,1),ISYMOP))*CORD(1,ICENT) 2707 CRY = PT(IAND(ISYMAX(2,1),ISYMOP))*CORD(2,ICENT) [all …]
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H A D | abactocd.F | 549 DO 100 ICENT = 1, NUCIND 550 MULCNT = ISTBNU(ICENT) 554 SSFT(I,JATOM) = GAGORG(I) - CORD(I,ICENT) 562 & PT(IAND(ISYMAX(I,1),ISYMOP))*CORD(I,ICENT)
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H A D | her1out.F | 440 DO 200 ICENT = 1, NUCIND 442 ISCOOR = IPTCNT(3*(ICENT-1)+ICOOR,IREPO,1) 453 * NAMEX(3*ICENT - 3 + ICOOR), IREPO
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H A D | herdkh.F | 891 ICENT = 0 898 ICENT = ICENT + 1 900 NDEG = NUCDEG(ICENT)
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H A D | hersol.F | 325 DO 720 ICENT = 1, NUCIND 326 IF (PROPTY .AND. ICENT .EQ. NUCIND) GO TO 720 328 MULCNT = ISTBNU(ICENT) 332 IF (CHARGE(ICENT) .EQ. D0) GO TO 700 333 PX = PT(IAND(ISYMAX(1,1),ISYMOP))*CORD(1,ICENT) 334 PY = PT(IAND(ISYMAX(2,1),ISYMOP))*CORD(2,ICENT) 335 PZ = PT(IAND(ISYMAX(3,1),ISYMOP))*CORD(3,ICENT) 348 CALL SOLNC1(PROPTY,MAXDIF,DIFDIP,IATOM,CHARGE(ICENT),
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H A D | abawalk.F | 2566 DO 100 ICENT = 1, NUCIND 2567 DMSS = DISOTP(IZATOM(ICENT),ISOTOP(ICENT),'MASS') 2568 MULCNT = ISTBNU(ICENT) 3199 DO 100 ICENT = 1, NUCIND 3200 MULCNT = ISTBNU(ICENT) 3202 NATTYP = IZATOM(ICENT) 3203 NISOTP = ISOTOP(ICENT) 6657 DO 100 ICENT = 1, NUCIND 6658 MULCNT = ISTBNU(ICENT) 6660 NATTYP = IZATOM(ICENT) [all …]
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H A D | hersym.F | 177 DO ICENT=1,N_ATOMS 178 NAME=NAMEX(3*ICENT)(1:4) 180 & NAMEX(3*ICENT)(1:4),ATMARR(1,ICENT), 181 & ATMARR(2,ICENT),ATMARR(3,ICENT)
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/dports/science/dcl/dcl-5.4.8/src/grph2/ucpack/ |
H A D | ucyady.f | 58 CALL UZIGET('ICENTY'//CSIDE,ICENT) 73 CALL UZISET('ICENTY'//CSIDE,ICENT)
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H A D | ucyayr.f | 48 CALL UZIGET('ICENTY'//CSIDE,ICENT) 67 CALL UZISET('ICENTY'//CSIDE,ICENT)
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H A D | ucxayr.f | 48 CALL UZIGET('ICENTX'//CSIDE,ICENT) 67 CALL UZISET('ICENTX'//CSIDE,ICENT)
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H A D | ucxady.f | 58 CALL UZIGET('ICENTX'//CSIDE,ICENT) 73 CALL UZISET('ICENTX'//CSIDE,ICENT)
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H A D | ucxamn.f | 58 CALL UZIGET('ICENTX'//CSIDE,ICENT) 73 CALL UZISET('ICENTX'//CSIDE,ICENT)
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H A D | ucyamn.f | 58 CALL UZIGET('ICENTY'//CSIDE,ICENT) 73 CALL UZISET('ICENTY'//CSIDE,ICENT)
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/srdft/ |
H A D | dftgrd_srdft.F | 70 DO ICENT = 1, NUCIND 71 MULCNT = ISTBNU(ICENT) 72 IF(NAMN(ICENT)(1:2).NE.'Gh' .AND. 73 & NAMN(ICENT)(1:2).NE.'IP' .AND. 74 & .NOT. NOORBT(ICENT)) THEN 75 IF(IZATOM(ICENT).GT.0) THEN ! omit ghost centers 79 ZAN(NAT) = IZATOM(ICENT) 80 C(1,NAT) = PT(IAND(ISYMAX(1,1),ISYMOP))*CORD(1,ICENT) 81 C(2,NAT) = PT(IAND(ISYMAX(2,1),ISYMOP))*CORD(2,ICENT) 82 C(3,NAT) = PT(IAND(ISYMAX(3,1),ISYMOP))*CORD(3,ICENT)
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/gp/ |
H A D | graphic.F | 241 ICENT = NCENT(ISHELL) 242 NDEG = NUCDEG(ICENT) 243 NUCZ = NINT(CHARGE(ICENT))
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/dft/ |
H A D | dft_rho.F | 337 ICENT = NCENT(ISHELA) 338 MULCNT = ISTBNU(ICENT) 344 CORX = PT(IAND(ISYMAX(1,1),ISYMOP))*CORD(1,ICENT) 345 CORY = PT(IAND(ISYMAX(2,1),ISYMOP))*CORD(2,ICENT) 346 CORZ = PT(IAND(ISYMAX(3,1),ISYMOP))*CORD(3,ICENT)
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H A D | dft_dftd.F | 2483 DO ICENT = 1, NUCIND 2484 MULCNT = ISTBNU(ICENT) 2488 FCOORD(ICRX ) = CORD(1,ICENT) 2489 FCOORD(ICRX+1) = CORD(2,ICENT) 2490 FCOORD(ICRX+2) = CORD(3,ICENT) 2492 CHARGE2(ICNT) = CHARGE(ICENT) 2493 FCOORD2(ICNT,1) = CORD(1,ICENT) 2494 FCOORD2(ICNT,2) = CORD(2,ICENT) 2495 FCOORD2(ICNT,3) = CORD(3,ICENT) 2507 & *CORD(1,ICENT) [all …]
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/dports/science/afni/afni-AFNI_21.3.16/src/coxplot/ |
H A D | pwritf.f | 4 SUBROUTINE PWRITF( X,Y , CH,NCH , ISIZ,IOR,ICENT ) argument 7 INTEGER NCH , ISIZ,IOR,ICENT 84 IF( ICENT .EQ. -1 )THEN 87 ELSEIF( ICENT .EQ. 0 )THEN 90 ELSEIF( ICENT .EQ. +1 )THEN 93 ELSEIF( ICENT .EQ. -3 )THEN
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/cc/ |
H A D | cc_active.F | 469 DO ICENT = 1,NACATM 470 LACTAT(ICENT) = LABSPA(ICENT,ISPA) 1455 DO ICENT = 1,NACATM 1456 IAT = LACTAT(ICENT) 1474 DO ICENT = 1,NACATM 1475 IAT = LACTAT(ICENT) 2666 DO ICENT = 1,NACATM 2667 LACTAT(ICENT) = ICENT 2671 DO ICENT = 1,NACATM 2672 LACTAT(ICENT) = LACINP(ICENT)
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/densfit/ |
H A D | df_dirac.F | 718 ICENT = NCNTBT(I) 729 IF (ICENTS(K,J).EQ.ICENT) ACTVBT(I,J) = .TRUE.
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/dports/biology/mopac/mopac7-1.15/fortran/ |
H A D | symtrz.f | 1496 10 ICENT=JX(6,3) 1497 IVIBRO(1,1)=(NUMAT-ICENT)/2 1500 IVIBRO(1,2)=(NUMAT-2-ICENT)/2 1503 IVIBRO(1,IVIB)=(NUMAT-2+ICENT)/2 1506 IVIBRO(1,IVIB)=(NUMAT-2+ICENT)/2
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