/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | mp2_ri_gpw.F | 723 my_group_L_size = my_group_L_size_orig 724 ALLOCATE (B_ia_Q(homo, my_B_size, my_group_L_size)) 728 B_ia_Q(jjB, iiB, 1:my_group_L_size) = BIb_C(1:my_group_L_size, iiB, jjB) 738 BIb_C_beta(1:my_group_L_size, iiB, jjB) 745 ALLOCATE (BIb_C(homo, my_B_size, my_group_L_size)) 818 BIb_C(1:my_group_L_size, iiB, jjB) = & 819 B_ia_Q(jjB, iiB, 1:my_group_L_size) 936 rep_sizes_array(para_env_rep%mepos) = my_group_L_size 945 my_new_group_L_size = my_group_L_size 1338 my_group_L_size_orig = my_group_L_size [all …]
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H A D | mp2_ri_grad_util.F | 129 ALLOCATE (BIb_C_2D(my_ia_size, my_group_L_size)) 136 … BIb_C_2D(ia_global - my_ia_start + 1, 1:my_group_L_size) = B_ia_Q(iiB, jjB, 1:my_group_L_size) 147 ALLOCATE (BIb_C_rec(homo, rec_B_size, my_group_L_size)) 158 … BIb_C_2D(ia_global - my_ia_start + 1, 1:my_group_L_size) = BIb_C_rec(iiB, jjB, 1:my_group_L_size) 168 ALLOCATE (Gamma_2D(my_ia_size, my_group_L_size)) 193 ALLOCATE (BIb_C_rec(homo, rec_B_size, my_group_L_size)) 210 … Gamma_2D(ia_global - my_ia_start + 1, 1:my_group_L_size) = BIb_C_rec(iiB, jjB, 1:my_group_L_size) 276 ALLOCATE (mp2_env%ri_grad%Gamma_PQ(my_P_size, my_group_L_size)) 1234 my_group_L_size) 1238 my_group_L_size) [all …]
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H A D | mp2_integrals.F | 581 ALLOCATE (mat_munu_local_L(my_group_L_size)) 582 DO LLL = 1, my_group_L_size 595 DO LLL = 1, my_group_L_size 606 DO LLL = 1, my_group_L_size 619 DO LLL = 1, my_group_L_size 630 DO LLL = 1, my_group_L_size 645 DO LLL = 1, my_group_L_size 655 DO LLL = 1, my_group_L_size 667 DO LLL = 1, my_group_L_size 677 DO i_counter = 1, my_group_L_size [all …]
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H A D | rpa_main.F | 569 my_group_L_size, my_group_L_start, my_group_L_end, & 581 my_group_L_size, my_group_L_start, my_group_L_end, & 621 my_group_L_size, my_group_L_start, my_group_L_end, & 646 my_group_L_size, my_group_L_start, my_group_L_end, & 654 my_group_L_size, my_group_L_start, my_group_L_end, & 782 my_group_L_size local 802 ALLOCATE (BIb_C_2D(my_ia_size, my_group_L_size)) 811 … BIb_C_2D(ia_global - my_ia_start + 1, 1:my_group_L_size) = BIb_C(1:my_group_L_size, jjB, iiB) 825 ALLOCATE (BIb_C_rec(my_group_L_size, rec_B_size, MIN(homo, occ_chunk))) 839 …BIb_C_2D(ia_global - my_ia_start + 1, 1:my_group_L_size) = BIb_C_rec(1:my_group_L_size, jjB, iiB -… [all …]
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H A D | rpa_axk.F | 125 L_counter, my_group_L_end, my_group_L_size, my_group_L_start, ncol_local, ngroup, & local 287 my_group_L_size = iitmp(2) - iitmp(1) + 1 292 my_group_L_end, my_group_L_size, dimen_RI) 301 CALL dbcsr_allocate_matrix_set(dbcsr_Gamma_inu_P, my_group_L_size) 304 CALL dbcsr_allocate_matrix_set(dbcsr_Gamma_munu_P, my_group_L_size) 351 …CALL integrate_exchange(qs_env, dbcsr_Gamma_munu_P, mat_munu, para_env_sub, my_group_L_size, eps_f…
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H A D | mp2_ri_2c.F | 147 my_group_L_size, my_group_L_start, my_group_L_end, & argument 163 INTEGER, INTENT(OUT) :: my_group_L_size, my_group_L_start, & local 193 my_group_L_size, my_group_L_start, my_group_L_end, & 231 my_group_L_size, my_group_L_start, my_group_L_end, & 304 CALL get_group_dist(gd_array, color_sub, my_group_L_start, my_group_L_end, my_group_L_size) 693 my_group_L_size, my_group_L_start, my_group_L_end, & argument 706 INTEGER, INTENT(OUT) :: my_group_L_size, my_group_L_start, & local 775 CALL get_group_dist(gd_array, color_sub, my_group_L_start, my_group_L_end, my_group_L_size) 779 ALLOCATE (L_local_col(dimen_RI, my_group_L_size)) 860 my_group_L_end, my_group_L_size, para_env_exchange)
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H A D | rpa_communication.F | 597 my_group_L_size, dimen_RI) argument 604 my_group_L_end, my_group_L_size, & local 647 my_group_L_size, my_group_L_start, my_group_L_end, & 846 CALL dbcsr_allocate_matrix_set(dbcsr_Gamma_3, my_group_L_size) 856 DO kkB = 1, my_group_L_size
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H A D | mp2_ri_grad.F | 139 … my_group_L_start, my_group_L_end, my_group_L_size, sab_orb_sub, mat_munu, & argument 152 my_group_L_size local 241 ALLOCATE (G_PQ_local(dimen_RI, my_group_L_size)) 245 G_PQ_local(my_P_start:my_P_end, 1:my_group_L_size) = mp2_env%ri_grad%Gamma_PQ 247 G_PQ_local(my_P_start:my_P_end, 1:my_group_L_size) = & 298 ALLOCATE (matrix_P_munu_local(my_group_L_size)) 299 ALLOCATE (mat_munu_local(my_group_L_size)) 324 ALLOCATE (I_tmp2(dimen_RI, my_group_L_size))
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H A D | mp2_gpw.F | 150 my_group_L_size, my_group_L_start, nelectron, nelectron_beta, nmo, nspins, & local 490 CALL get_group_dist(gd_array, color_sub, my_group_L_start, my_group_L_end, my_group_L_size) 646 my_group_L_start, my_group_L_end, my_group_L_size, & 653 my_group_L_start, my_group_L_end, my_group_L_size, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | mp2_ri_gpw.F | 723 my_group_L_size = my_group_L_size_orig 724 ALLOCATE (B_ia_Q(homo, my_B_size, my_group_L_size)) 728 B_ia_Q(jjB, iiB, 1:my_group_L_size) = BIb_C(1:my_group_L_size, iiB, jjB) 738 BIb_C_beta(1:my_group_L_size, iiB, jjB) 745 ALLOCATE (BIb_C(homo, my_B_size, my_group_L_size)) 818 BIb_C(1:my_group_L_size, iiB, jjB) = & 819 B_ia_Q(jjB, iiB, 1:my_group_L_size) 936 rep_sizes_array(para_env_rep%mepos) = my_group_L_size 945 my_new_group_L_size = my_group_L_size 1338 my_group_L_size_orig = my_group_L_size [all …]
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H A D | mp2_ri_grad_util.F | 129 ALLOCATE (BIb_C_2D(my_ia_size, my_group_L_size)) 136 … BIb_C_2D(ia_global - my_ia_start + 1, 1:my_group_L_size) = B_ia_Q(iiB, jjB, 1:my_group_L_size) 147 ALLOCATE (BIb_C_rec(homo, rec_B_size, my_group_L_size)) 158 … BIb_C_2D(ia_global - my_ia_start + 1, 1:my_group_L_size) = BIb_C_rec(iiB, jjB, 1:my_group_L_size) 168 ALLOCATE (Gamma_2D(my_ia_size, my_group_L_size)) 193 ALLOCATE (BIb_C_rec(homo, rec_B_size, my_group_L_size)) 210 … Gamma_2D(ia_global - my_ia_start + 1, 1:my_group_L_size) = BIb_C_rec(iiB, jjB, 1:my_group_L_size) 276 ALLOCATE (mp2_env%ri_grad%Gamma_PQ(my_P_size, my_group_L_size)) 1234 my_group_L_size) 1238 my_group_L_size) [all …]
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H A D | mp2_integrals.F | 584 ALLOCATE (mat_munu_local_L(my_group_L_size)) 585 DO LLL = 1, my_group_L_size 598 DO LLL = 1, my_group_L_size 609 DO LLL = 1, my_group_L_size 622 DO LLL = 1, my_group_L_size 633 DO LLL = 1, my_group_L_size 648 DO LLL = 1, my_group_L_size 658 DO LLL = 1, my_group_L_size 670 DO LLL = 1, my_group_L_size 680 DO i_counter = 1, my_group_L_size [all …]
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H A D | rpa_main.F | 570 my_group_L_size, my_group_L_start, my_group_L_end, & 583 my_group_L_size, my_group_L_start, my_group_L_end, & 625 my_group_L_size, my_group_L_start, my_group_L_end, & 650 my_group_L_size, my_group_L_start, my_group_L_end, & 658 my_group_L_size, my_group_L_start, my_group_L_end, & 786 my_group_L_size local 806 ALLOCATE (BIb_C_2D(my_ia_size, my_group_L_size)) 815 … BIb_C_2D(ia_global - my_ia_start + 1, 1:my_group_L_size) = BIb_C(1:my_group_L_size, jjB, iiB) 829 ALLOCATE (BIb_C_rec(my_group_L_size, rec_B_size, MIN(homo, occ_chunk))) 843 …BIb_C_2D(ia_global - my_ia_start + 1, 1:my_group_L_size) = BIb_C_rec(1:my_group_L_size, jjB, iiB -… [all …]
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H A D | rpa_im_time.F | 768 i_mem, iquad, j_mem, jquad, my_group_L_size, num_cells_dm local 2483 my_group_L_size = my_group_L_sizes_im_time(i_cut_RI) 2744 my_group_L_size = my_group_L_sizes_im_time(i_cut_RI) 2819 DO LLL = 1, my_group_L_size 2837 col_size_orig = col_size/my_group_L_size 2898 DO LLL = 1, my_group_L_size 2992 my_group_L_size = my_group_L_sizes_im_time(i_cut_RI) 3019 col_size_orig = col_size/my_group_L_size 3082 DO LLL = 1, my_group_L_size 3122 col_size_orig = col_size/my_group_L_size [all …]
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H A D | rpa_axk.F | 125 L_counter, my_group_L_end, my_group_L_size, my_group_L_start, ncol_local, ngroup, & local 287 my_group_L_size = iitmp(2) - iitmp(1) + 1 292 my_group_L_end, my_group_L_size, dimen_RI) 301 CALL dbcsr_allocate_matrix_set(dbcsr_Gamma_inu_P, my_group_L_size) 304 CALL dbcsr_allocate_matrix_set(dbcsr_Gamma_munu_P, my_group_L_size) 351 …CALL integrate_exchange(qs_env, dbcsr_Gamma_munu_P, mat_munu, para_env_sub, my_group_L_size, eps_f…
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H A D | mp2_ri_2c.F | 148 my_group_L_size, my_group_L_start, my_group_L_end, & argument 164 INTEGER, INTENT(OUT) :: my_group_L_size, my_group_L_start, & local 195 my_group_L_size, my_group_L_start, my_group_L_end, & 233 my_group_L_size, my_group_L_start, my_group_L_end, & 306 CALL get_group_dist(gd_array, color_sub, my_group_L_start, my_group_L_end, my_group_L_size) 695 my_group_L_size, my_group_L_start, my_group_L_end, & argument 708 INTEGER, INTENT(OUT) :: my_group_L_size, my_group_L_start, & local 777 CALL get_group_dist(gd_array, color_sub, my_group_L_start, my_group_L_end, my_group_L_size) 781 ALLOCATE (L_local_col(dimen_RI, my_group_L_size)) 862 my_group_L_end, my_group_L_size, para_env_exchange)
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H A D | rpa_gw_im_time_util.F | 708 integer_block_counter, LLL, my_group_L_size, my_group_L_start, n_level_gw, offset, & local 740 my_group_L_size = my_group_L_sizes_im_time(i_cut_RI) 750 DO LLL = my_group_L_start, my_group_L_start + my_group_L_size - 1 756 … num_entries_send(imepos_dest) = num_entries_send(imepos_dest) + row_size*col_size/my_group_L_size 758 … num_blocks_send(imepos_dest) = num_blocks_send(imepos_dest) + col_size/my_group_L_size 834 my_group_L_size = my_group_L_sizes_im_time(i_cut_RI) 844 DO LLL = my_group_L_start, my_group_L_start + my_group_L_size - 1 851 col_size_orig = col_size/my_group_L_size
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H A D | rpa_communication.F | 597 my_group_L_size, dimen_RI) argument 604 my_group_L_end, my_group_L_size, & local 647 my_group_L_size, my_group_L_start, my_group_L_end, & 846 CALL dbcsr_allocate_matrix_set(dbcsr_Gamma_3, my_group_L_size) 856 DO kkB = 1, my_group_L_size
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H A D | mp2_ri_grad.F | 138 … my_group_L_start, my_group_L_end, my_group_L_size, sab_orb_sub, mat_munu, & argument 151 my_group_L_size local 240 ALLOCATE (G_PQ_local(dimen_RI, my_group_L_size)) 244 G_PQ_local(my_P_start:my_P_end, 1:my_group_L_size) = mp2_env%ri_grad%Gamma_PQ 246 G_PQ_local(my_P_start:my_P_end, 1:my_group_L_size) = & 297 ALLOCATE (matrix_P_munu_local(my_group_L_size)) 298 ALLOCATE (mat_munu_local(my_group_L_size)) 323 ALLOCATE (I_tmp2(dimen_RI, my_group_L_size))
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H A D | mp2_gpw.F | 167 i, local_unit_nr, my_group_L_end, my_group_L_size, my_group_L_start, nelectron, & local 536 CALL get_group_dist(gd_array, color_sub, my_group_L_start, my_group_L_end, my_group_L_size) 742 my_group_L_start, my_group_L_end, my_group_L_size, & 749 my_group_L_start, my_group_L_end, my_group_L_size, &
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