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root/freemol/trunk/smi23d/src/mengine/pme.h
Revision: 3
Committed: Mon Jun 9 21:38:26 2008 UTC (11 years, 10 months ago) by tjod
File size: 547 byte(s)
Log Message:
test

Line User Rev File contents
1 tjod 3 #define MAXFFT 80
2     #define MAXORDER 12
3     #define MAXTABLE1 4*MAXFFT + 15
4     #define MAXGRID 2*(MAXFFT/2) + 1
5    
6     EXTERN struct t_pme {
7     int nfft1,nfft2,nfft3,order;
8     int *ifac1, *ifac2, *ifac3;
9     double aewald, recip[3][3];
10     double bsmod1[MAXFFT], bsmod2[MAXFFT],bsmod3[MAXFFT];
11     double *fr1, *fr2, *fr3, **theta1, **theta2, **theta3;
12     double **dtheta1, **dtheta2, **dtheta3;
13     double wsave1[MAXTABLE1], wsave2[MAXTABLE1],wsave3[MAXTABLE1];
14     } pme;
15    
16     EXTERN double qgrid[MAXGRID][MAXGRID][MAXGRID][2];