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1 | SUBROUTINE SGLCEN(LCENT,CEN,NCV) |
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2 | |
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3 | INCLUDE '../INCLDS/COPYRIGT.FOR' |
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4 | |
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5 | C This program was developed for |
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6 | C The Division of Chemistry |
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7 | C of |
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8 | C The National Research Council of Canada |
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9 | C by |
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10 | C Allen C. Larson, 14 Cerrado Loop, Santa Fe, NM 87505, USA |
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11 | |
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12 | INTEGER*4 LCENT !Lattice centering type flag |
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13 | REAL*4 CEN(3,4) !List of lattice centering vectors |
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14 | INTEGER*4 NCV !Number of lattcie centering vectors |
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15 | |
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16 | REAL*4 CENV(3,6) |
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17 | INTEGER*4 NCVT(7) |
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18 | |
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19 | DATA NCVT/1,2,2,2,2,4,3/ |
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20 | DATA CENV/ 0,0.5,0.5, 0.5,0,0.5, 0.5,0.5,0, 0.5,0.5,0.5, |
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21 | 1 0.3333333,0.6666667,0.6666667, 0.6666667,0.3333333,0.3333333/ |
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22 | |
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23 | NCV = NCVT(LCENT) |
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24 | CEN(1,1) = 0.0 |
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25 | CEN(2,1) = 0.0 |
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26 | CEN(3,1) = 0.0 |
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27 | IF ( NCV.GT.1 ) THEN |
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28 | J = LCENT-1 |
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29 | IF ( LCENT.EQ.6 ) J=1 |
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30 | IF ( LCENT.EQ.7 ) J=5 |
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31 | DO I=2,NCV !Copy the lattice centering vectors |
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32 | CEN(1,I) = CENV(1,J) |
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33 | CEN(2,I) = CENV(2,J) |
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34 | CEN(3,I) = CENV(3,J) |
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35 | J = J+1 |
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36 | END DO |
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37 | END IF |
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38 | RETURN |
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39 | END |
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