/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | mp2_grids.F | 249 ALLOCATE (weights_cos_tf_t_to_w(num_integ_points, num_integ_points)) 258 ALLOCATE (weights_cos_tf_w_to_t(num_integ_points, num_integ_points)) 265 ALLOCATE (weights_sin_tf_t_to_w(num_integ_points, num_integ_points)) 354 wj(num_integ_points) = pi/(2.0_dp*num_integ_points*SIN(tj(num_integ_points))**2) 819 lwork = 8*num_integ_points*num_integ_points + 12*num_integ_points + 2*num_x_nodes 954 lwork = 8*num_integ_points*num_integ_points + 12*num_integ_points + 2*num_x_nodes 1101 DO iii = 1, num_integ_points 1135 DO iii = 1, num_integ_points 1210 DO num_integ_points = 1, 20 1216 ALLOCATE (weights_cos_tf_t_to_w(num_integ_points, num_integ_points)) [all …]
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H A D | rpa_main.F | 270 num_integ_points = mp2_env%ri_laplace%n_quadrature 289 jjB = num_integ_points - 1 291 num_integ_points = num_integ_points - 1 297 CPASSERT(num_integ_points >= 1) 309 IF (num_integ_points > 34) THEN 314 num_integ_points = 30 322 num_integ_points = 20 336 best_num_integ_point = num_integ_points 379 … IF ((num_integ_points > num_integ_group) .AND. MOD(num_integ_points, num_integ_group) == 0) THEN 395 best_num_integ_point = num_integ_points [all …]
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H A D | rpa_kpoints.F | 105 REAL(KIND=dp), DIMENSION(0:num_integ_points), & 136 CALL allocate_Wc_kp_tau_GW(cfm_mat_W_kp_tau, cfm_mat_Q, num_integ_points, jquad, & 193 dimen_RI, num_integ_points, jquad, & 205 dimen_RI, num_integ_points, jquad, & 557 SUBROUTINE allocate_Wc_kp_tau_GW(cfm_mat_W_kp_tau, cfm_mat_Q, num_integ_points, jquad, & argument 562 INTEGER, INTENT(IN) :: num_integ_points, jquad, nkp local 576 ALLOCATE (cfm_mat_W_kp_tau(nkp, num_integ_points)) 577 DO iquad = 1, num_integ_points 608 num_integ_points, row local 645 num_integ_points = SIZE(mat_P_omega, 1) [all …]
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H A D | rpa_gw_kpoints.F | 92 dimen_RI, num_integ_points, jquad, & argument 101 REAL(KIND=dp), DIMENSION(0:num_integ_points) :: tau_tj 317 DO iquad = 1, num_integ_points 342 DO iquad = 1, num_integ_points 445 dimen_RI, num_integ_points, jquad, & argument 453 REAL(KIND=dp), DIMENSION(0:num_integ_points) :: tau_tj 514 DO iquad = 1, num_integ_points 1028 SUBROUTINE compute_G_real_space(mat_dm_occ_S, mat_dm_virt_S, qs_env, num_integ_points, & argument 1034 INTEGER :: num_integ_points local 1036 REAL(KIND=dp), DIMENSION(0:num_integ_points) :: tau_tj [all …]
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H A D | rpa_im_time.F | 124 num_integ_points, cut_memory, unit_nr, & argument 144 INTEGER, INTENT(IN) :: num_integ_points, nmo local 148 REAL(KIND=dp), DIMENSION(0:num_integ_points), & 227 DO jquad = 1, num_integ_points 544 DO iquad = 1, num_integ_points 686 INTEGER, INTENT(IN) :: num_integ_points local 687 REAL(KIND=dp), DIMENSION(0:num_integ_points), & 801 CALL dbcsr_allocate_matrix_set(mat_dm_occ_global, num_integ_points, 1) 803 DO iquad = 1, num_integ_points 1090 ALLOCATE (mat_dm_global(first_jquad:num_integ_points, num_cells_dm)) [all …]
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H A D | rpa_gw.F | 210 ALLOCATE (fm_mat_W(num_integ_points)) 212 DO jquad = 1, num_integ_points 357 ALLOCATE (vec_omega_gw(num_integ_points)) 360 DO jquad = 1, num_integ_points 372 DO jquad = 1, num_integ_points 393 DO jquad = 1, num_integ_points 1008 DO iquad = 1, num_integ_points 2886 DO jquad = 1, num_integ_points 4665 DO jquad = 1, num_integ_points 4699 DO iquad = 1, num_integ_points [all …]
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H A D | rpa_util.F | 131 SUBROUTINE alloc_im_time(qs_env, para_env, dimen_RI, dimen_RI_red, num_integ_points, & argument 151 INTEGER, INTENT(IN) :: dimen_RI, dimen_RI_red, num_integ_points local 259 CALL alloc_mat_P_omega(mat_P_omega, num_integ_points, size_P, mat_P_global%matrix) 262 CALL alloc_mat_P_omega(mat_P_omega_beta, num_integ_points, size_P, mat_P_global%matrix) 366 SUBROUTINE alloc_mat_P_omega(mat_P_omega, num_integ_points, size_P, template) argument 368 INTEGER, INTENT(IN) :: num_integ_points, size_P local 379 CALL dbcsr_allocate_matrix_set(mat_P_omega, num_integ_points, size_P) 380 DO jquad = 1, num_integ_points
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | mp2_weights.F | 235 ALLOCATE (weights_cos_tf_t_to_w(num_integ_points, num_integ_points)) 245 ALLOCATE (weights_cos_tf_w_to_t(num_integ_points, num_integ_points)) 252 ALLOCATE (weights_sin_tf_t_to_w(num_integ_points, num_integ_points)) 341 wj(num_integ_points) = pi/(2.0_dp*num_integ_points*SIN(tj(num_integ_points))**2) 809 lwork = 8*num_integ_points*num_integ_points + 12*num_integ_points + 2*num_x_nodes 946 lwork = 8*num_integ_points*num_integ_points + 12*num_integ_points + 2*num_x_nodes 1093 DO iii = 1, num_integ_points 1127 DO iii = 1, num_integ_points 1202 DO num_integ_points = 1, 20 1208 ALLOCATE (weights_cos_tf_t_to_w(num_integ_points, num_integ_points)) [all …]
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H A D | rpa_gw_kpoints.F | 331 DO iquad = 1, num_integ_points 356 DO iquad = 1, num_integ_points 528 DO iquad = 1, num_integ_points 1107 DO jquad = start_jquad, num_integ_points 1171 …vec_Sigma_c_gw_cos_tau(:, 1:num_integ_points) = 0.5_dp*(vec_Sigma_c_gw_pos_tau(:, 1:num_integ_poin… 1173 …vec_Sigma_c_gw_sin_tau(:, 1:num_integ_points) = 0.5_dp*(vec_Sigma_c_gw_pos_tau(:, 1:num_integ_poin… 1177 DO jquad = 1, num_integ_points 1179 DO iquad = 1, num_integ_points 1846 DO jquad = 1, num_integ_points 2600 DO jquad = start_jquad, num_integ_points [all …]
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H A D | rpa_main.F | 286 num_integ_points = mp2_env%ri_laplace%n_quadrature 305 jjB = num_integ_points - 1 307 num_integ_points = num_integ_points - 1 313 CPASSERT(num_integ_points >= 1) 315 num_integ_points = mp2_env%ri_rpa%rpa_num_quad_points 322 num_integ_points = 20 337 best_num_integ_point = num_integ_points 380 … IF ((num_integ_points > num_integ_group) .AND. MOD(num_integ_points, num_integ_group) == 0) THEN 396 best_num_integ_point = num_integ_points 413 IF (num_integ_points < num_integ_group) CYCLE [all …]
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H A D | rpa_kpoints.F | 105 REAL(KIND=dp), DIMENSION(0:num_integ_points), & 136 CALL allocate_Wc_kp_tau_GW(cfm_mat_W_kp_tau, cfm_mat_Q, num_integ_points, jquad, & 193 dimen_RI, num_integ_points, jquad, & 205 dimen_RI, num_integ_points, jquad, & 557 SUBROUTINE allocate_Wc_kp_tau_GW(cfm_mat_W_kp_tau, cfm_mat_Q, num_integ_points, jquad, & argument 562 INTEGER, INTENT(IN) :: num_integ_points, jquad, nkp local 576 ALLOCATE (cfm_mat_W_kp_tau(nkp, num_integ_points)) 577 DO iquad = 1, num_integ_points 608 num_integ_points, row local 645 num_integ_points = SIZE(mat_P_omega, 1) [all …]
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H A D | rpa_im_time.F | 151 REAL(KIND=dp), DIMENSION(0:num_integ_points), & 222 DO jquad = 1, num_integ_points 517 DO iquad = 1, num_integ_points 731 REAL(KIND=dp), DIMENSION(0:num_integ_points) :: tau_tj 804 DO jquad = 1, num_integ_points 1033 DO iquad = 1, num_integ_points 1240 SUBROUTINE zero_mat_P_omega(mat_P_omega, num_integ_points, nkp) argument 1246 DO jquad = 1, num_integ_points 2203 REAL(KIND=dp), DIMENSION(0:num_integ_points), & 2340 DO iquad = 1, num_integ_points [all …]
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H A D | rpa_gw.F | 349 DO jquad = 1, num_integ_points 374 ALLOCATE (mat_W(num_integ_points)) 375 DO jquad = 1, num_integ_points 518 DO jquad = 1, num_integ_points 530 DO jquad = 1, num_integ_points 551 DO jquad = 1, num_integ_points 1241 DO iquad = 1, num_integ_points 3137 DO jquad = 1, num_integ_points 4988 DO jquad = 1, num_integ_points 5096 DO iquad = 1, num_integ_points [all …]
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H A D | rpa_util.F | 180 … alloc_im_time(qs_env, mp2_env, para_env, para_env_sub, dimen_RI, dimen_RI_red, num_integ_points, & argument 205 INTEGER, INTENT(IN) :: dimen_RI, dimen_RI_red, num_integ_points local 386 CALL alloc_mat_P_omega(mat_P_omega, num_integ_points, size_P, mat_P_global%matrix) 389 CALL alloc_mat_P_omega(mat_P_omega_beta, num_integ_points, size_P, mat_P_global%matrix) 532 ALLOCATE (cycle_due_to_sparse_dm(cut_memory, cut_memory, num_integ_points)) 705 SUBROUTINE alloc_mat_P_omega(mat_P_omega, num_integ_points, size_P, template) argument 707 INTEGER, INTENT(IN) :: num_integ_points, size_P local 718 CALL dbcsr_allocate_matrix_set(mat_P_omega, num_integ_points, size_P) 719 DO jquad = 1, num_integ_points
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