Home
last modified time | relevance | path

Searched refs:num_integ_points (Results 1 – 14 of 14) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dmp2_grids.F249 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 …]
H A Drpa_main.F270 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 …]
H A Drpa_kpoints.F105 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 …]
H A Drpa_gw_kpoints.F92 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 …]
H A Drpa_im_time.F124 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 …]
H A Drpa_gw.F210 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 …]
H A Drpa_util.F131 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
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dmp2_weights.F235 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 …]
H A Drpa_gw_kpoints.F331 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 …]
H A Drpa_main.F286 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 …]
H A Drpa_kpoints.F105 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 …]
H A Drpa_im_time.F151 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 …]
H A Drpa_gw.F349 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 …]
H A Drpa_util.F180 … 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