- 09/01/11 19:21:04 (21 months ago)
- 1 edited
r162 r182 2 2 * @mainpage Instructions for the developers of Libpspio 3 3 * 4 * @section Introduction 4 * @section Introduction 5 5 * 6 6 * One important aspect to pay attention to is to always distinguish clearly … … 12 12 * 13 13 * 14 * @section C headers 14 * @section C headers 15 15 * 16 16 * All headers containing data that will be accessed by the users of the … … 37 37 * 38 38 * 39 * @section Private extensions of external libraries 39 * @section Private extensions of external libraries 40 40 * 41 41 * Extending privately the capabilities of an external library is not a good … … 44 44 * of such extensions directly with them. You might get them earlier than 45 45 * you expect. 46 */ 46 * 47 * 48 * @section indexes Indexes of states, pseudopotentials, and projectors 49 * 50 * To each pseudopotential corresponds a specific pair of l and j 51 * quantum numbers. If we assume that in a set of pseudopotentials all 52 * the l values up to lmax are present, and that j = 0 when the 53 * pseudopotentials are non-relativistic, then we can uniquely identify 54 * an l, j pair by the index i = l + int(j). Thus the pseudopotentials 55 * in psp_data should be have a size of lmax*2+1 or lmax+1, depending if 56 * the atom is treated relativistically or not, and 57 * psp_data->pseudopotentials[l+int(j)] is the pseudopotential with 58 * quantum numbers l, j. 59 * 60 * As for the states, they will also have a n quantum number associated. 61 * In that case we create a matrix qn_to_i[n-1][l+int(j)], where i is 62 * define as in the previous paragraph, such that 63 * psp_data->states[qn_to_istates[n][l+int(j)]] is the state with 64 * quantum numbers n, l, j. The size of the first dimention of the 65 * psp_data->qn_to_i matrix will be maximum value of n, while the size 66 * of the second dimention will be lmax*2+1 or lmax+1, depending if the 67 * atom is treated relativistically or not. 68 * 69 * One of these two schemes can be used for the projectors, depending if 70 * there is more than a projector for each l, j pair. For now only 71 * norm-conserving pseudopotentials are supported, so the projectors will 72 * be stored like for the pseudopotentials. 73 * 74 **/
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