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Searched refs:ICENT (Results 26 – 50 of 61) sorted by relevance

123

/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/abacus/
H A Dher2sym.F137 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
H A Dabalresc.F78 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)
H A Dabavib.F2108 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 …]
H A Dhergp.F296 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)
H A Dabaloc.F2673 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 …]
H A Dabactocd.F549 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)
H A Dher1out.F440 DO 200 ICENT = 1, NUCIND
442 ISCOOR = IPTCNT(3*(ICENT-1)+ICOOR,IREPO,1)
453 * NAMEX(3*ICENT - 3 + ICOOR), IREPO
H A Dherdkh.F891 ICENT = 0
898 ICENT = ICENT + 1
900 NDEG = NUCDEG(ICENT)
H A Dhersol.F325 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),
H A Dabawalk.F2566 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 …]
H A Dhersym.F177 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)
/dports/science/dcl/dcl-5.4.8/src/grph2/ucpack/
H A Ducyady.f58 CALL UZIGET('ICENTY'//CSIDE,ICENT)
73 CALL UZISET('ICENTY'//CSIDE,ICENT)
H A Ducyayr.f48 CALL UZIGET('ICENTY'//CSIDE,ICENT)
67 CALL UZISET('ICENTY'//CSIDE,ICENT)
H A Ducxayr.f48 CALL UZIGET('ICENTX'//CSIDE,ICENT)
67 CALL UZISET('ICENTX'//CSIDE,ICENT)
H A Ducxady.f58 CALL UZIGET('ICENTX'//CSIDE,ICENT)
73 CALL UZISET('ICENTX'//CSIDE,ICENT)
H A Ducxamn.f58 CALL UZIGET('ICENTX'//CSIDE,ICENT)
73 CALL UZISET('ICENTX'//CSIDE,ICENT)
H A Ducyamn.f58 CALL UZIGET('ICENTY'//CSIDE,ICENT)
73 CALL UZISET('ICENTY'//CSIDE,ICENT)
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/srdft/
H A Ddftgrd_srdft.F70 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)
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/gp/
H A Dgraphic.F241 ICENT = NCENT(ISHELL)
242 NDEG = NUCDEG(ICENT)
243 NUCZ = NINT(CHARGE(ICENT))
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/dft/
H A Ddft_rho.F337 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)
H A Ddft_dftd.F2483 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 …]
/dports/science/afni/afni-AFNI_21.3.16/src/coxplot/
H A Dpwritf.f4 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
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/cc/
H A Dcc_active.F469 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)
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/densfit/
H A Ddf_dirac.F718 ICENT = NCNTBT(I)
729 IF (ICENTS(K,J).EQ.ICENT) ACTVBT(I,J) = .TRUE.
/dports/biology/mopac/mopac7-1.15/fortran/
H A Dsymtrz.f1496 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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