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41 #include "nbnxn_kernel_common.h"
44 clear_f(const nbnxn_atomdata_t *nbat,real *f)
48 for(i=0; i<nbat->natoms*nbat->fstride; i++)
55 clear_fshift(real *fshift)
59 for(i=0; i<SHIFTS*DIM; i++)
66 reduce_energies_over_lists(const nbnxn_atomdata_t *nbat,
74 for(nb=0; nb<nlist; nb++)
76 for(i=0; i<nbat->nenergrp; i++)
78 /* Reduce the diagonal terms */
79 ind = i*nbat->nenergrp + i;
80 Vvdw[ind] += nbat->out[nb].Vvdw[ind];
81 Vc[ind] += nbat->out[nb].Vc[ind];
83 /* Reduce the off-diagonal terms */
84 for(j=i+1; j<nbat->nenergrp; j++)
86 /* The output should contain only one off-diagonal part */
87 ind = i*nbat->nenergrp + j;
88 indr = j*nbat->nenergrp + i;
89 Vvdw[ind] += nbat->out[nb].Vvdw[ind] + nbat->out[nb].Vvdw[indr];
90 Vc[ind] += nbat->out[nb].Vc[ind] + nbat->out[nb].Vc[indr];