Columbus
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00README,
Columbus.22-jun-92.tar.Z,
Columbus.new.06-oct-94.tar.Z,
README.ccl,
aogrd.tar.Z,
autbas.tar.Z,
batra.tar.Z,
ciden.doc,
ciden.tar.Z,
cidrt.tar.Z,
cigrd.tar.Z,
ciudg.tar.Z,
ciuft.tar.Z,
columbus.new.17-mar-95.tar.Z,
gdiis.doc,
gdiis.f,
global1.3.1.tar.Z,
global2.0.tar.Z,
hermit.tar.Z,
makefile,
mcdrt.tar.Z,
mcscf.tar.Z,
mcuft.tar.Z,
newbas.tar.Z,
property.doc,
property.f,
tcgmsg.4.03.tar.Z
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C
C FT02,FT04,FT07,FT09 SCRATCH FILES
C FT22 LOCALIZED MOS FOR PLOPR
C FT21 ELECTROSTATIC POTENTIAL
C FT23 FILE FOR PLOT
C
C INPUT DESCRIPTION:
C
C INPUT FILES:
C FT24 INTEGRAL INFORMATION FROM THE KARLSRUHE INTEGRAL INPUT
C PROGRAM
C FT08 EIGENVECTORS AND OCCUPATION AS WRITTEN OUT BY SUBROUTINE
C OUTGRD OF SCF-PROGRAM
C FT05 INPUT UNIT
C FT28 OPTIONAL FILE FOR ATOMIC COORDINATES (COMPATIBLE TO INTS)
C
C INPUT ON UNIT FT05:
C
C 1. TITLE (FORMAT 12A6)
C
C 2. ISL1 , ISL2 , ISL4 , NSUPP (FORMAT 4I5)
C ISL1 = 1 FULL PROPERTY CALCULATION (DEFAULT)
C ISL1 = 2 PROPERTY ONLY IN AO-BASIS
C ISL2 = 1 NO OUTPUT OF PROPERTY MATRIX IN AO-BASIS(DEFAULT)
C ISL2 = 2 OUTPUT OF THESE INTEGRALS
C ISL2 = 3 OUTPUT, AND INTEGRALS ARE WRITTEN ON UNIT 3
C ISL4 = 1 RENORMALISATION OF WAVEFUNCTIONS AND OUTPUT
C ISL4 = 2 NO RENORMALISATION
C ISL4 = ALL OTHER VALUES RENORMALISATION BUT NO OUTPUT
C (DEFAULT)
C NSUPP= 1 OUTPUT OF DIAGONALELEMENTS OF PROPERTY MATRIX
C IN MO-BASIS
C NSUPP= 2 CONTROLL-OUTPUT OF INTEGRAL AND SCF INPUT DATA
C NSUPP= 3 OUTPUT OF MO VECTORS IN AO BASIS
C NSUPP= 4 OUTPUT OF OVERLAP POPULATION PER MO
C NSUPP= 0 NO OUTPUT (DEFAULT=0)
C
C 3. M, ILNMC, ICNTR, (C(K),K=1,3) (FORMAT I5,6X,A4,I5,3F10.5)
C STEP 3 CAN BE REPEATED SEVERAL TIMES
C POPULATION ANALYSIS OR LOCALIZATION MUST ALWAYS BE THE
C LAST OPTION
C M SPECIFIES THE PROPERTY :
C POTENTIAL(1), ELECTRIC FIELD(2), FIELD GRADIENT(3),
C DIPOLE MOMENT(4), QUADRUPOLE MOMENT(5), THIRD MOMENT(6),
C PLANAR DENSITY(7), LINEAR DENSITY(8), CHARGE DENSITY(9),
C OVERLAP(10), SECOND MOMENT(11), DIAMAGNETIC SHIELDING(12),
C RELATIVISTIC CORRECTION(13), MULLIKEN AND ROBY POPULATION
C ANALYSIS(14), BOYS LOCALIZATION(15), PLOT(16)
C
C ILNMC NAME OF THE POINT AT WHICH PROPERTY SHALL BE
C CALCULATED
C ICNTR NUMBER OF ATOM AT WHICH PROPERTY SHALL BE
C CALCULATED, IF ICNTR.NE.0 YOU NEED NOT READ IN
C COORDINATES
C C(K) CARTESIAN COORDIANTES OF THE POINT
C
C 4. SPECIAL INPUT FOR POPULATION ANALYSIS (M=14)
C
C NMAO, (MOR(IM),IM=1,NMAO) (FORMAT I10, 20 I3)
C NMAO NUMBER OF MAOS FOR ATOM 1,2...,N
C MOR NUMBERS OF SELECTED MAOS
C MOR(1)= 0 AUTOMATIC SELECTION
C NM, (IATNR(I),I=1,NM) (FORMAT 20I3)
C NM.NE.0 SPECIAL MULTICENTER TERM OF ORDER NM
C IATNR(I) ATOMS THAT FORM THE MULTICENTER TERM
C (A BLANK LINE IS REQUIRED IF NM=0)
C
C 5. SPECIAL INPUT FOR LOCALIZATION (M=15)
C NMO (FORMAT 5X,I5)
C NMO = -1 ALL OCCUPIED MO'S SHALL BE LOCALIZED
C NMO = 0 NOW THE PROGRAM WANTS TO READ A THRESHOLD
C FOR THE SELECTION OF MO'S, WICH SHALL BE
C LOCALIZED
C NMO = NMO NUMBER OF MO'S, WICH SHALL BE LOCALIZED
C NOW THE PROGRAM WANTS TO READ THE CORRESPONDING
C MO NUMBERS IN ASCENDING ORDER
C EITHER THR (5X,F10.4) FOR NMO = 0
C OR MON(I),I=1,NMO (5X,(5I5)) FOR NMO > 0
C NOP (5X,I5)
C NOP = 0 NO FURTHER INPUT NEEDED FOR LOCALIZATION
C NOP = NOP NUMBER OF OPERATORS ( 1,2 OR 3 )
C NOW THE PROGRAM WANTS TO READ THE CORRESPONDING
C OPERATOR NUMBERS ( X=1, Y=2, Z=3 ) IN CANONICAL
C ORDER
C
C PLANE CARTESIAN COORDINATES FOR EACH GRID POINT
C NORBPL NUMBER OF ORBITALS TO BE PLOTTED
C MDENS =0 ORBITAL VALUES ARE CALCULATED
C =1 ORBITAL DENSITY AND SUM OF DENSITIES IS CALCULATED
C NOCC INDICES OF ORBITALS TO BE PLOTTED
C
C VECX,VECY VECTORS DEFINING PLANE FOR WHICH DENSITY IS
C CALCULATED
C CENTER CENTER OF THE PLANE
C DXMAX BOUNDARY OF DRAWING IN X DIRECTION
C DYMAX BOUNDARY OF DRAWING IN Y DIRECTION
C NX NUMBER OF POINTS IN X DIRECTION
C NY NUMBER OF POINTS IN Y DIRECTION
C
READ(5,100)VECX
100 FORMAT(8F10.0)
READ(5,100)VECY
READ(5,100)CENTER
READ(5,105)DXMAX,DYMAX,NX,NY
105 FORMAT(2F10.0,2I4)
READ(5,260)NORBPL,MDENS
260 FORMAT(20I4)
READ(5,260)(NOCC(I),I=1,NORBPL)
READ(5,260) IAT
WRITE(IPLOT,99) IAT
IF(IAT.EQ.0) WRITE(6,300)
300 FORMAT(/,' THE ATOMS WILL BE NOT PLOTED')
IF(IAT.EQ.1) WRITE(6,301)
301 FORMAT(/,' THE ATOMS WILL BE PLOTED TOGETHER WITH THE ORBITALS')
IF(IAT.EQ.2) WRITE(6,302)
302 FORMAT(/,' THE ATOMS WILL BE PLOTED ON SEPARAT FILED')
*** STRUCTURE OF THE PLOT FILE ***
WRITE(IPLOT,99) NX,NY
WRITE(IPLOT,98) DXMAX,DYMAX
99 FORMAT(2I4)
98 FORMAT(2F10.5)
WRITE(IPLOT,99) NORBPL
WRITE(IPLOT,99) IAT
WRITE(IPLOT,99) NATOM,(XATOM(I),YATOM(I),I=1,NATOM)
99 FORMAT(I4,/,(9F8.5))
850 WRITE(IPLOT,99)(CIN(K,N),K=1,KPMAX)
99 FORMAT(9F8.5)
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