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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dmp2_laplace.F48 … 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 Dmp2_ri_grad_util.F551 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 Drpa_rse.F264 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 Drpa_communication.F162 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 Drpa_util.F696 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 Drpa_gw_ic.F306 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 Dmp2_ri_grad.F1388 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 Dmp2_gpw.F843 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 Drpa_kpoints.F386 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 Drpa_axk.F124 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 Dmp2_ri_2c.F884 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 Drpa_gw_kpoints.F114 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 Dmp2_gpw_method.F712 … 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 Dmp2_laplace.F48 … 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 Dmp2_ri_grad_util.F551 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 Drpa_rse.F264 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 Drpa_communication.F162 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 Dmp2_ri_grad.F1381 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 Drpa_kpoints.F386 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 Drpa_gw_ic.F631 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 Drpa_axk.F124 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 Drpa_util.F1130 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 Dmp2_ri_2c.F886 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 Dm3_env.c633 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 Depscopy.f90932 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 …]

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