Searched refs:H_core (Results 1 – 6 of 6) sorted by relevance
369 symmMatrix H_core; in get_energy() local370 H_core = T_notrunc + V_notrunc; in get_energy()371 ergo_real energy_1el = symmMatrix::trace_ab(D_tot, H_core); in get_energy()
60 void get_H_core_matrix(symmMatrix & H_core);
516 void SCF_general::get_H_core_matrix(symmMatrix & H_core) in get_H_core_matrix() argument519 H_core = H_core_Matrix; in get_H_core_matrix()
388 get_trace(int n, const ergo_real* P, const ergo_real* H_core) in get_trace() argument393 sum += P[i*n+j] * H_core[i*n+j]; in get_trace()
190 echo Testing cnof HF/3-21G with dense H_core matrix
1034 symmMatrix H_core; in es_run() local1035 SCF.get_H_core_matrix(H_core); in es_run()1053 H_core.fullMatrix(H_1, in es_run()1104 symmMatrix H_core; in es_run() local1105 SCF.get_H_core_matrix(H_core); in es_run()