Changeset 99
- Timestamp:
- 08/30/11 17:52:50 (21 months ago)
- File:
-
- 1 edited
-
trunk/src/nlcc_abinit.c (modified) (1 diff)
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trunk/src/nlcc_abinit.c
r96 r99 109 109 ierr = pspio_nlcc_alloc(nlcc, np); 110 110 111 ff = (double *) malloc(sizeof(nlcc->c dens->f))111 ff = (double *) malloc(sizeof(nlcc->core_dens->f)) 112 112 113 113 if (np < 2) return PSPIO_EVALUE; 114 114 115 115 /// fill the nlcc core density 116 for (ir=0; ir < nlcc->c dens->mesh->np; ir++){117 ierr = nlcc_ab4 (((double)ir)/((double)nlcc->c dens->mesh->np-1), fftmp);116 for (ir=0; ir < nlcc->core_dens->mesh->np; ir++){ 117 ierr = nlcc_ab4 (((double)ir)/((double)nlcc->core_dens->mesh->np-1), fftmp); 118 118 if (ierr) return ierr; 119 119 ff[ir]=fchrg * fftmp;
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