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Searched refs:my_group_L_size (Results 1 – 20 of 20) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dmp2_ri_gpw.F723 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 …]
H A Dmp2_ri_grad_util.F129 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 …]
H A Dmp2_integrals.F581 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 …]
H A Drpa_main.F569 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 …]
H A Drpa_axk.F125 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…
H A Dmp2_ri_2c.F147 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)
H A Drpa_communication.F597 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
H A Dmp2_ri_grad.F139 … 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))
H A Dmp2_gpw.F150 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, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dmp2_ri_gpw.F723 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 …]
H A Dmp2_ri_grad_util.F129 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 …]
H A Dmp2_integrals.F584 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 …]
H A Drpa_main.F570 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 …]
H A Drpa_im_time.F768 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 …]
H A Drpa_axk.F125 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…
H A Dmp2_ri_2c.F148 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)
H A Drpa_gw_im_time_util.F708 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
H A Drpa_communication.F597 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
H A Dmp2_ri_grad.F138 … 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))
H A Dmp2_gpw.F167 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, &