/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | mp2_laplace.F | 48 … INTEGER :: avirt, handle, i_global, iiB, iocc, jjB, & local 65 i_global = row_indices(iiB) 67 iocc = MAX(1, i_global - 1)/virtual + 1 68 avirt = i_global - (iocc - 1)*virtual 80 i_global = row_indices(iiB) 82 iocc = MAX(1, i_global - 1)/virtual + 1 83 avirt = i_global - (iocc - 1)*virtual
|
H A D | mp2_ri_grad_util.F | 551 i_global = row_indices(iiB) 558 IF (i_global >= itmp(1) .AND. i_global <= itmp(2)) EXIT 577 IF (i_global >= my_start_row .AND. i_global <= my_end_row) THEN 935 i_global = row_indices(iiB) 942 IF (i_global >= itmp(1) .AND. i_global <= itmp(2)) EXIT 976 IF (i_global >= my_start_row .AND. i_global <= my_end_row) THEN 1045 i_global = row_indices(iiB) 1052 IF (i_global >= itmp(1) .AND. i_global <= itmp(2)) EXIT 1137 IF (i_global >= my_start_row .AND. i_global <= my_end_row) THEN 1287 i_global = (iaia - 1)/virtual + 1 [all …]
|
H A D | rpa_rse.F | 264 i_global = row_indices(iiB) 265 IF (i_global .EQ. j_global) diag_diff(i_global) = fm_X_mo%local_data(iib, jjb) 279 i_global = row_indices(iiB) 282 … (eigenval(i_global) - eigenval(j_global) - diag_diff(i_global) + diag_diff(j_global)) 308 i_global = row_indices(iiB) 309 IF (i_global .EQ. j_global) diag_diff(i_global) = fm_X_mo_beta%local_data(iib, jjb) 321 i_global = row_indices(iiB) 642 i_global = row_indices(iiB) 664 i_global = row_indices(iiB) 760 i_global = row_indices(iiB) [all …]
|
H A D | rpa_communication.F | 162 i_global = row_indices_s(iiB) 178 i_global = row_indices_d(iiB) 220 i_global = row_indices_s(iiB) 221 send_prow = cp_fm_indxg2p(i_global, nrow_block_d, dummy_proc, & 408 i_global = row_indices_s(iiB) 699 i_global = (iaia - 1)/virtual + 1 715 i_global = row_indices(iiB) 718 iaia = (i_global - 1)*virtual + j_global 800 i_global = (iaia - 1)/virtual + 1 825 i_global = (iaia - 1)/virtual + 1 [all …]
|
H A D | rpa_util.F | 696 i_global = row_indices(iiB) 698 iocc = MAX(1, i_global - 1)/virtual + 1 699 avirt = i_global - (iocc - 1)*virtual 719 i_global = row_indices(iiB) 722 avirt = i_global - (iocc - 1)*virtual 739 i_global = row_indices(iiB) 742 avirt = i_global - (iocc - 1)*virtual 868 i_global = row_indices(iiB) 869 IF (j_global == i_global .AND. i_global <= dimen_RI) THEN 937 i_global = row_indices(iiB) [all …]
|
H A D | rpa_gw_ic.F | 306 INTEGER :: handle, i_global, iiB, j_global, jjB, & local 332 i_global = row_indices(iiB) 333 IF (j_global == gw_corr_lev_occ .AND. i_global == gw_corr_lev_occ) THEN 398 i_global = row_indices(iiB) 412 coeff_homo_update(i_global) = fm_mat_U_occ%local_data(iiB, jjB) 650 i_global = row_indices(iiB) 651 IF (j_global == i_global) THEN 653 Eigenval(i_global + homo) 921 i_global = row_indices(iiB) 922 IF (j_global == i_global) THEN [all …]
|
H A D | mp2_ri_grad.F | 1388 i_global = row_indices_1i(iiB) 1418 i_global = row_indices_2a(iiB) 1800 i_global = row_indices(iiB) 1802 IF (j_global == i_global) CYCLE 1806 mp2_env%ri_grad%P_ij(i_global, j_global) = & 1876 i_global = row_indices(iiB) 1881 …IF ((my_B_virtual_start <= i_global - homo .AND. i_global - homo <= my_B_virtual_end) .AND. (j_glo… 1889 …IF ((my_B_virtual_start <= i_global - homo .AND. i_global - homo <= my_B_virtual_end) .AND. (j_glo… 1935 IF (i_global <= homo) CYCLE 1936 i_global = i_global - homo [all …]
|
H A D | mp2_gpw.F | 843 i_global = row_indices(iiB) 844 IF (i_global >= my_mu_start .AND. i_global <= my_mu_end) THEN 847 C(i_global - my_mu_start + 1, j_global) = local_C(iiB, jjB) 879 i_global = row_indices_rec(iiB) 880 IF (i_global >= my_mu_start .AND. i_global <= my_mu_end) THEN 883 C(i_global - my_mu_start + 1, j_global) = rec_C(iiB, jjB) 1011 i_global = row_offset + i - 1 1012 IF (i_global >= my_mu_start .AND. i_global <= my_mu_end) THEN 1015 data_block(i, j) = Cread(i_global - my_mu_start + 1, col_offset + j - 1) 1043 i_global = row_offset + i - 1 [all …]
|
H A D | rpa_kpoints.F | 386 INTEGER :: handle, i_global, iiB, info_chol, & local 406 i_global = row_indices(iiB) 407 IF (j_global == i_global .AND. i_global <= dimen_RI) THEN 408 trace_Qomega(i_global) = REAL(cfm_mat_Q%local_data(iiB, jjB)) 445 INTEGER :: handle, i_global, iiB, j_global, jjB, & local 467 i_global = row_indices(iiB) 468 IF (j_global == i_global .AND. i_global <= dimen_RI) THEN 469 Q_log(i_global) = 2.0_dp*LOG(REAL(cfm_mat_Q%local_data(iiB, jjB)))
|
H A D | rpa_axk.F | 124 INTEGER :: avirt, color_sub, handle, i_global, iib, iitmp(2), iocc, j_global, jjb, kkb, & local 222 i_global = row_indices(iiB) 224 iocc = MAX(1, i_global - 1)/virtual + 1 225 avirt = i_global - (iocc - 1)*virtual 255 i_global = row_indices(iiB) 257 iocc = MAX(1, i_global - 1)/virtual + 1 258 avirt = i_global - (iocc - 1)*virtual
|
H A D | mp2_ri_2c.F | 884 i_global = row_indices(iiB) 908 i_global = row_indices(iiB) 1367 INTEGER :: handle, i_global, iiB, info_chol, & local 1385 i_global = row_indices(iiB) 1388 IF (j_global < i_global) fm_matrix_L%local_data(iiB, jjB) = 0.0_dp 1462 i_global = row_indices(iiB) 1465 IF (j_global < i_global) cfm_matrix_S_tmp%local_data(iiB, jjB) = czero 1484 i_global = row_indices(iiB) 1487 IF (j_global < i_global) cfm_matrix_L_tmp%local_data(iiB, jjB) = czero 1534 i_global = row_indices(iiB) [all …]
|
H A D | rpa_gw_kpoints.F | 114 INTEGER :: handle, handle2, i_global, iatom, iatom_old, icell, iiB, iquad, irow, j_global, & local 186 i_global = row_indices(iiB) 187 IF (j_global == i_global .AND. i_global <= dimen_RI) THEN 459 INTEGER :: handle, handle2, i_global, iiB, iquad, & local 493 i_global = row_indices(iiB) 494 IF (j_global == i_global .AND. i_global <= dimen_RI) THEN 738 INTEGER :: handle, i_global, iiB, j_global, jjB, & local 754 i_global = row_indices(iiB) 755 IF (j_global < i_global) THEN 758 IF (j_global == i_global) THEN
|
H A D | mp2_gpw_method.F | 712 … INTEGER :: i_global, iiB, j_global, jjB, ncol_rec, & local 737 i_global = row_indices_rec(iiB) 738 BIb_jb(j_global - my_B_virtual_start + 1, i_global) = fm_BIb_jb%local_data(iiB, jjB) 777 i_global = row_indices_rec(iiB) 778 BIb_jb(j_global - my_B_virtual_start + 1, i_global) = rec_BI(iiB, jjB) 826 i, i_global, j, j_global, row, & local 849 i_global = row_offset + i - 1 850 my_Cocc(i_global, j_global - my_I_occupied_start + 1) = data_block(i, j) 869 i_global = row_offset + i - 1 870 my_Cvirt(i_global, j_global - my_A_virtual_start + 1) = data_block(i, j)
|
/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | mp2_laplace.F | 48 … INTEGER :: avirt, handle, i_global, iiB, iocc, jjB, & local 65 i_global = row_indices(iiB) 67 iocc = MAX(1, i_global - 1)/virtual + 1 68 avirt = i_global - (iocc - 1)*virtual 80 i_global = row_indices(iiB) 82 iocc = MAX(1, i_global - 1)/virtual + 1 83 avirt = i_global - (iocc - 1)*virtual
|
H A D | mp2_ri_grad_util.F | 551 i_global = row_indices(iiB) 558 IF (i_global >= itmp(1) .AND. i_global <= itmp(2)) EXIT 577 IF (i_global >= my_start_row .AND. i_global <= my_end_row) THEN 935 i_global = row_indices(iiB) 942 IF (i_global >= itmp(1) .AND. i_global <= itmp(2)) EXIT 976 IF (i_global >= my_start_row .AND. i_global <= my_end_row) THEN 1045 i_global = row_indices(iiB) 1052 IF (i_global >= itmp(1) .AND. i_global <= itmp(2)) EXIT 1137 IF (i_global >= my_start_row .AND. i_global <= my_end_row) THEN 1287 i_global = (iaia - 1)/virtual + 1 [all …]
|
H A D | rpa_rse.F | 264 i_global = row_indices(iiB) 265 IF (i_global .EQ. j_global) diag_diff(i_global) = fm_X_mo%local_data(iib, jjb) 279 i_global = row_indices(iiB) 282 … (eigenval(i_global) - eigenval(j_global) - diag_diff(i_global) + diag_diff(j_global)) 308 i_global = row_indices(iiB) 309 IF (i_global .EQ. j_global) diag_diff(i_global) = fm_X_mo_beta%local_data(iib, jjb) 321 i_global = row_indices(iiB) 642 i_global = row_indices(iiB) 664 i_global = row_indices(iiB) 760 i_global = row_indices(iiB) [all …]
|
H A D | rpa_communication.F | 162 i_global = row_indices_s(iiB) 178 i_global = row_indices_d(iiB) 220 i_global = row_indices_s(iiB) 221 send_prow = cp_fm_indxg2p(i_global, nrow_block_d, dummy_proc, & 408 i_global = row_indices_s(iiB) 699 i_global = (iaia - 1)/virtual + 1 715 i_global = row_indices(iiB) 718 iaia = (i_global - 1)*virtual + j_global 800 i_global = (iaia - 1)/virtual + 1 825 i_global = (iaia - 1)/virtual + 1 [all …]
|
H A D | mp2_ri_grad.F | 1381 i_global = row_indices_1i(iiB) 1411 i_global = row_indices_2a(iiB) 1793 i_global = row_indices(iiB) 1795 IF (j_global == i_global) CYCLE 1799 mp2_env%ri_grad%P_ij(i_global, j_global) = & 1869 i_global = row_indices(iiB) 1874 …IF ((my_B_virtual_start <= i_global - homo .AND. i_global - homo <= my_B_virtual_end) .AND. (j_glo… 1882 …IF ((my_B_virtual_start <= i_global - homo .AND. i_global - homo <= my_B_virtual_end) .AND. (j_glo… 1928 IF (i_global <= homo) CYCLE 1929 i_global = i_global - homo [all …]
|
H A D | rpa_kpoints.F | 386 INTEGER :: handle, i_global, iiB, info_chol, & local 406 i_global = row_indices(iiB) 407 IF (j_global == i_global .AND. i_global <= dimen_RI) THEN 408 trace_Qomega(i_global) = REAL(cfm_mat_Q%local_data(iiB, jjB)) 445 INTEGER :: handle, i_global, iiB, j_global, jjB, & local 467 i_global = row_indices(iiB) 468 IF (j_global == i_global .AND. i_global <= dimen_RI) THEN 469 Q_log(i_global) = 2.0_dp*LOG(REAL(cfm_mat_Q%local_data(iiB, jjB)))
|
H A D | rpa_gw_ic.F | 631 INTEGER :: handle, i_global, iiB, j_global, jjB, & local 657 i_global = row_indices(iiB) 658 IF (j_global == gw_corr_lev_occ .AND. i_global == gw_corr_lev_occ) THEN 723 i_global = row_indices(iiB) 737 coeff_homo_update(i_global) = fm_mat_U_occ%local_data(iiB, jjB) 975 i_global = row_indices(iiB) 976 IF (j_global == i_global) THEN 978 Eigenval(i_global + homo) 1246 i_global = row_indices(iiB) 1247 IF (j_global == i_global) THEN [all …]
|
H A D | rpa_axk.F | 124 INTEGER :: avirt, color_sub, handle, i_global, iib, iitmp(2), iocc, j_global, jjb, kkb, & local 222 i_global = row_indices(iiB) 224 iocc = MAX(1, i_global - 1)/virtual + 1 225 avirt = i_global - (iocc - 1)*virtual 255 i_global = row_indices(iiB) 257 iocc = MAX(1, i_global - 1)/virtual + 1 258 avirt = i_global - (iocc - 1)*virtual
|
H A D | rpa_util.F | 1130 i_global = row_indices(iiB) 1132 iocc = MAX(1, i_global - 1)/virtual + 1 1133 avirt = i_global - (iocc - 1)*virtual 1153 i_global = row_indices(iiB) 1156 avirt = i_global - (iocc - 1)*virtual 1173 i_global = row_indices(iiB) 1176 avirt = i_global - (iocc - 1)*virtual 1302 i_global = row_indices(iiB) 1303 IF (j_global == i_global .AND. i_global <= dimen_RI) THEN 1361 i_global = row_indices(iiB) [all …]
|
H A D | mp2_ri_2c.F | 886 i_global = row_indices(iiB) 910 i_global = row_indices(iiB) 1369 INTEGER :: handle, i_global, iiB, info_chol, & local 1387 i_global = row_indices(iiB) 1390 IF (j_global < i_global) fm_matrix_L%local_data(iiB, jjB) = 0.0_dp 1464 i_global = row_indices(iiB) 1467 IF (j_global < i_global) cfm_matrix_S_tmp%local_data(iiB, jjB) = czero 1486 i_global = row_indices(iiB) 1489 IF (j_global < i_global) cfm_matrix_L_tmp%local_data(iiB, jjB) = czero 1536 i_global = row_indices(iiB) [all …]
|
/dports/devel/wasm3/wasm3-0.5.0/source/ |
H A D | m3_env.c | 633 M3Result m3_GetGlobal (IM3Global i_global, in m3_GetGlobal() argument 636 if (not i_global) return m3Err_globalLookupFailed; in m3_GetGlobal() local 638 switch (i_global->type) { in m3_GetGlobal() 639 case c_m3Type_i32: o_value->value.i32 = i_global->intValue; break; in m3_GetGlobal() 640 case c_m3Type_i64: o_value->value.i64 = i_global->intValue; break; in m3_GetGlobal() 642 case c_m3Type_f32: o_value->value.f32 = i_global->f32Value; break; in m3_GetGlobal() 648 o_value->type = (M3ValueType)(i_global->type); in m3_GetGlobal() 652 M3Result m3_SetGlobal (IM3Global i_global, in m3_SetGlobal() argument 655 if (not i_global) return m3Err_globalLookupFailed; in m3_SetGlobal() local 673 M3ValueType m3_GetGlobalType (IM3Global i_global) in m3_GetGlobalType() argument [all …]
|
/dports/science/berkeleygw/BGW-2.0.0/Sigma/ |
H A D | epscopy.f90 | 932 integer :: i_local, i_global, j_local, j_global local 994 row_indices(i_local,peinf%inode + 1) = i_global 1000 col_indices(i_local,peinf%inode + 1) = i_global 1180 i_global = row_indices(i_local, ipe + 1) 1196 i_global = row_indices(i_local, peinf%inode + 1) 1267 row_indices_sub(i_local, peinf%inode + 1) = i_global 1273 col_indices_sub(i_local, peinf%inode + 1) = i_global 1317 i_global = row_indices_sub(i_local, ipe + 1) 1806 i_global = row_indices(i_local, ipe_real) 1999 if(i_global > nmtx) cycle [all …]
|