Searched refs:mat_S (Results 1 – 3 of 3) sorted by relevance
/dports/science/cp2k-data/cp2k-7.1.0/src/emd/ |
H A D | rt_delta_pulse.F | 286 TYPE(cp_fm_type), POINTER :: mat_S, oo_1, oo_2, S_inv_fm, tmp local 315 CALL cp_fm_create(mat_S, matrix_struct=S_inv_fm%matrix_struct, name="mat_S") 316 CALL copy_dbcsr_to_fm(matrix_s(1)%matrix, mat_S) 317 CALL cp_fm_upper_to_full(mat_S, tmp) 356 CALL cp_gemm("N", "N", nao, nmo, nao, 1.0_dp, mat_S, mos_old(2*i - 1)%matrix, 0.0_dp, tmp) 360 CALL cp_gemm("N", "N", nao, nmo, nao, 1.0_dp, mat_S, mos_old(2*i)%matrix, 0.0_dp, tmp) 401 CALL cp_fm_release(mat_S)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/emd/ |
H A D | rt_delta_pulse.F | 331 TYPE(cp_fm_type), POINTER :: mat_S, oo_1, oo_2, S_inv_fm, tmp local 360 CALL cp_fm_create(mat_S, matrix_struct=S_inv_fm%matrix_struct, name="mat_S") 361 CALL copy_dbcsr_to_fm(matrix_s(1)%matrix, mat_S) 362 CALL cp_fm_upper_to_full(mat_S, tmp) 401 CALL cp_gemm("N", "N", nao, nmo, nao, 1.0_dp, mat_S, mos_old(2*i - 1)%matrix, 0.0_dp, tmp) 405 CALL cp_gemm("N", "N", nao, nmo, nao, 1.0_dp, mat_S, mos_old(2*i)%matrix, 0.0_dp, tmp) 446 CALL cp_fm_release(mat_S)
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/dports/biology/gemma/GEMMA-0.98.3/src/ |
H A D | vc.cpp | 1026 vector<vector<double>> mat_S, mat_Svar, mat_tmp; in ReadFile_cor() local 1035 mat_S.push_back(vec_qvar); in ReadFile_cor() 1122 mat_S[mapRS2cat.at(rs1)][mapRS2cat.at(rs1)] += in ReadFile_cor() 1131 mat_S[0][0] += (1 - 1.0 / (double)vec_n[ns_total]) * d2; in ReadFile_cor() 1186 mat_S[mapRS2cat.at(rs1)][mapRS2cat.at(rs2)] += d1 * d2; in ReadFile_cor() 1196 mat_S[0][0] += 2 * d1 * d2; in ReadFile_cor() 1265 mat_S[i][j] *= crt_factor; in ReadFile_cor() 1267 mat_S[i][j] *= crt_factor; in ReadFile_cor() 1268 mat_S[j][i] *= crt_factor; in ReadFile_cor() 1287 gsl_matrix_set(S_mat, i, j, mat_S[i][i]); in ReadFile_cor() [all …]
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