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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dmp2_setup.F71 mp2_env%method = mp2_method_none
82 CALL check_method(mp2_env%method)
88 CALL check_method(mp2_env%method)
209 mp2_env%ri_rpa_im_time%group_size_internal = .NOT. mp2_env%ri_rpa_im_time%group_size_internal
221 mp2_env%method = ri_mp2_laplace
250 … CALL erfc_cutoff(mp2_env%eps_range, mp2_env%ri_metric%omega, mp2_env%ri_metric%cutoff_radius)
296 NULLIFY (mp2_env%eri_mme_param)
297 ALLOCATE (mp2_env%eri_mme_param)
305 mp2_env%not_last_hfx = .TRUE.
306 mp2_env%p_screen = .TRUE.
[all …]
H A Dmp2_gpw.F212 do_im_time = mp2_env%do_im_time
330 IF (SUM(mp2_env%ri_rpa_im_time%kp_grid) > 0) mp2_env%eri_method = do_eri_os
331 IF (mp2_env%method == mp2_method_gpw) mp2_env%eri_method = do_eri_gpw
332 IF (mp2_env%method == ri_mp2_method_gpw) mp2_env%eri_method = do_eri_gpw
333 IF (mp2_env%ri_rpa_im_time%do_im_time_kpoints) mp2_env%eri_method = do_eri_os
335 eri_method = mp2_env%eri_method
414 mp2_env%ri_metric, &
427 mp2_env%mp2_memory, mp2_env%calc_PQ_cond_num, calc_forces, &
493 IF (mp2_env%ri_rpa%do_ri_axk) THEN
567 IF (mp2_env%ri_rpa%do_rse) &
[all …]
H A Dmp2.F228 mp2_env=mp2_env)
251 mp2_env=mp2_env, &
289 IF (mp2_env%do_im_time .AND. mp2_env%eri_method .NE. do_eri_gpw) THEN
290 mp2_env%mp2_num_proc = 1
293 IF (mp2_env%mp2_num_proc <= 0 .OR. mp2_env%mp2_num_proc > para_env%num_pe .OR. &
310 mp2_env%mp2_memory = mp2_env%mp2_memory - mem_real
311 IF (mp2_env%mp2_memory < 0.0_dp) mp2_env%mp2_memory = 1.0_dp
517 SELECT CASE (mp2_env%method)
676 mp2_env%ri_rpa%ener_axk = mp2_env%ri_rpa%ener_axk*mp2_env%ri_rpa%scale_rpa
1628 IF (mp2_env%ri_g0w0%corr_mos_occ + mp2_env%ri_g0w0%corr_mos_virt /= &
[all …]
H A Dmp2_types.F262 SUBROUTINE mp2_env_release(mp2_env) argument
272 CPASSERT(ASSOCIATED(mp2_env))
275 IF (ASSOCIATED(mp2_env%ri_rpa%x_data)) THEN
276 CALL hfx_release(mp2_env%ri_rpa%x_data)
279 IF (mp2_env%eri_method .EQ. do_eri_mme) CALL cp_eri_mme_finalize(mp2_env%eri_mme_param)
280 IF (ASSOCIATED(mp2_env%eri_mme_param)) DEALLOCATE (mp2_env%eri_mme_param)
282 DEALLOCATE (mp2_env)
292 SUBROUTINE mp2_env_create(mp2_env) argument
301 CPASSERT(.NOT. ASSOCIATED(mp2_env))
303 ALLOCATE (mp2_env)
[all …]
H A Dmp2_ri_gpw.F702 mp2_env%ri_grad%P_ab(:, :) = mp2_env%ri_grad%P_ab(:, :)*amp_fac
1075 mp2_env%ri_grad%P_ij = 0.0_dp
1076 mp2_env%ri_grad%P_ab = 0.0_dp
1078 mp2_env%ri_grad%Gamma_P_ia = 0.0_dp
1440 mem_real = mp2_env%mp2_memory
1775 mp2_env%ri_grad%P_ab(:, :) = mp2_env%ri_grad%P_ab + external_ab
1778 mp2_env%ri_grad%P_ab_beta(:, :) = mp2_env%ri_grad%P_ab_beta + external_ab
2802 … mp2_env%ri_grad%P_ij_beta(my_i, my_j) = mp2_env%ri_grad%P_ij_beta(my_i, my_j) - P_ij_elem
2803 … mp2_env%ri_grad%P_ij_beta(my_j, my_i) = mp2_env%ri_grad%P_ij_beta(my_j, my_i) - P_ij_elem
2805 mp2_env%ri_grad%P_ij(my_i, my_j) = mp2_env%ri_grad%P_ij(my_i, my_j) - P_ij_elem
[all …]
H A Drpa_main.F237 IF (mp2_env%ri_rpa%do_ri_axk) THEN
240 IF (mp2_env%ri_rpa%do_rse) THEN
326 allowed_memory = mp2_env%mp2_memory
567 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
579 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
603 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
619 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
629 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
644 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
652 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
[all …]
H A Dmp2_ri_grad.F212 eri_method = mp2_env%eri_method
213 eri_param => mp2_env%eri_mme_param
228 G_P_ia => mp2_env%ri_grad%G_P_ia
248 0.50_dp*(mp2_env%ri_grad%Gamma_PQ + mp2_env%ri_grad%Gamma_PQ_beta)
250 DEALLOCATE (mp2_env%ri_grad%Gamma_PQ)
258 DEALLOCATE (mp2_env%ri_grad%PQ_half)
1879 … mp2_env%ri_grad%P_mo%local_data(iiB, jjB) = mp2_env%ri_grad%P_ij(i_global, j_global)
1887 … mp2_env%ri_grad%P_mo_beta%local_data(iiB, jjB) = mp2_env%ri_grad%P_ij_beta(i_global, j_global)
1898 DEALLOCATE (mp2_env%ri_grad%P_ij)
1978 DEALLOCATE (mp2_env%ri_grad%P_ab)
[all …]
H A Dmp2_integrals.F303 eri_method = qs_env%mp2_env%eri_method
304 eri_param => qs_env%mp2_env%eri_mme_param
305 do_svd = qs_env%mp2_env%do_svd
306 eps_svd = qs_env%mp2_env%eps_svd
309 omega_pot = qs_env%mp2_env%potential_parameter%omega
314 .AND. qs_env%mp2_env%eri_method == do_eri_os) &
412 IF (qs_env%mp2_env%eri_method .EQ. do_eri_mme) THEN
437 ASSOCIATE (ri_metric=>qs_env%mp2_env%ri_metric)
770 memory_info = qs_env%mp2_env%ri_rpa_im_time%memory_info
842 min_bsize = qs_env%mp2_env%ri_rpa_im_time%min_bsize
[all …]
H A Dmp2_ri_grad_util.F89 TYPE(mp2_type), POINTER :: mp2_env local
218 DEALLOCATE (mp2_env%ri_grad%Gamma_P_ia)
220 DEALLOCATE (mp2_env%ri_grad%Gamma_P_ia_beta)
277 mp2_env%ri_grad%Gamma_PQ(:, :) = mp2_env%ri_grad%PQ_half
286 mp2_env%ri_grad%Gamma_PQ_beta(:, :) = mp2_env%ri_grad%PQ_half
385 mp2_env, alpha_case)
1196 gd_ia, mp2_env, alpha_case) argument
1232 NULLIFY (mp2_env%ri_grad%G_P_ia)
1236 NULLIFY (mp2_env%ri_grad%G_P_ia_beta)
1502 ALLOCATE (mp2_env%ri_grad%G_P_ia(kkB)%matrix)
[all …]
H A Dmp2_optimize_ri_basis.F102 TYPE(mp2_type), POINTER :: mp2_env local
147 eps_DRI = mp2_env%ri_opt_param%DRI
148 eps_DI_rel = mp2_env%ri_opt_param%DI_rel
149 eps_step = mp2_env%ri_opt_param%eps_step
150 max_num_iter = mp2_env%ri_opt_param%max_num_iter
234 number_groups = para_env%num_pe/mp2_env%mp2_num_proc
235 color_sub = para_env%mepos/mp2_env%mp2_num_proc
608 TYPE(mp2_type), POINTER :: mp2_env local
739 TYPE(mp2_type), POINTER :: mp2_env local
1181 TYPE(mp2_type), POINTER :: mp2_env local
[all …]
H A Drpa_gw.F382 mp2_env%ri_g0w0%nparam_pade = num_fit_points
404 IF (mp2_env%ri_g0w0%do_gamma_only_sigma) THEN
948 … mp2_env%ri_g0w0%num_kp_grids, mp2_env%ri_g0w0%eps_kpoint, &
950 … mp2_env%ri_g0w0%do_aux_bas_gw, mp2_env%ri_g0w0%frac_aux_mos)
1241 kpoints, mp2_env, qs_env, & argument
1399 num_poles = mp2_env%ri_g0w0%num_poles
1400 crossing_search = mp2_env%ri_g0w0%crossing_search
1567 < mp2_env%ri_g0w0%eps_iter) THEN
4617 memory_info = mp2_env%ri_rpa_im_time%memory_info
4789 … mp2_env%ri_g0w0%num_kp_grids, mp2_env%ri_g0w0%eps_kpoint, &
[all …]
H A Dmp2_ri_libint.F101 SUBROUTINE libint_ri_mp2(dimen, RI_dimen, occupied, natom, mp2_biel, mp2_env, C, & argument
108 TYPE(mp2_type), POINTER :: mp2_env local
134 CALL calc_lai_libint(mp2_env, qs_env, para_env, &
413 SUBROUTINE calc_lai_libint(mp2_env, qs_env, para_env, & argument
418 TYPE(mp2_type), POINTER :: mp2_env local
950 IF (mp2_env%potential_parameter%potential_type == do_potential_TShPSC) THEN
1008 TYPE(mp2_type), INTENT(IN), POINTER :: mp2_env local
1204 TYPE(mp2_type), POINTER :: mp2_env local
1211 IF (mp2_env%potential_parameter%potential_type == do_potential_TShPSC) THEN
1223 ELSE IF (mp2_env%potential_parameter%potential_type == do_potential_long) THEN
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dmp2_setup.F56 SUBROUTINE read_mp2_section(input, mp2_env) argument
95 … CALL erfc_cutoff(mp2_env%eps_range, mp2_env%ri_metric%omega, mp2_env%ri_metric%cutoff_radius)
100 mp2_env%ri_metric%filename = "t_c_g.dat"
373 mp2_env%ri_opt_param%RI_nset_per_l = 0
379 NULLIFY (mp2_env%eri_mme_param)
380 ALLOCATE (mp2_env%eri_mme_param)
382 IF (mp2_env%eri_method .EQ. do_eri_mme) THEN
389 mp2_env%not_last_hfx = .TRUE.
390 mp2_env%p_screen = .TRUE.
397 SELECT CASE (mp2_env%method)
[all …]
H A Dmp2_gpw.F238 do_im_time = mp2_env%do_im_time
350 …IF (mp2_env%ri_metric%potential_type == ri_default) mp2_env%ri_metric%potential_type = do_potentia…
473 mp2_env%mp2_memory, mp2_env%calc_PQ_cond_num, calc_forces, &
539 IF (mp2_env%ri_rpa%do_ri_axk) THEN
650 IF (mp2_env%ri_rpa%do_rse) &
1761 mp2_env%ri_rpa_im_time%sizes_array_cm_mao_occ(:) = mp2_env%ri_rpa_im_time%sizes_array_cm(:)
1762 … mp2_env%ri_rpa_im_time%starts_array_cm_mao_occ(:) = mp2_env%ri_rpa_im_time%starts_array_cm(:)
1763 mp2_env%ri_rpa_im_time%ends_array_cm_mao_occ(:) = mp2_env%ri_rpa_im_time%ends_array_cm(:)
1765 … mp2_env%ri_rpa_im_time%sizes_array_cm_mao_virt(:) = mp2_env%ri_rpa_im_time%sizes_array_cm(:)
1766 … mp2_env%ri_rpa_im_time%starts_array_cm_mao_virt(:) = mp2_env%ri_rpa_im_time%starts_array_cm(:)
[all …]
H A Dmp2.F231 mp2_env=mp2_env)
252 mp2_env=mp2_env, &
290 IF (mp2_env%do_im_time .AND. mp2_env%eri_method .NE. do_eri_gpw) THEN
291 mp2_env%mp2_num_proc = 1
294 IF (mp2_env%mp2_num_proc <= 0 .OR. mp2_env%mp2_num_proc > para_env%num_pe .OR. &
311 mp2_env%mp2_memory = mp2_env%mp2_memory - mem_real
312 IF (mp2_env%mp2_memory < 0.0_dp) mp2_env%mp2_memory = 1.0_dp
518 SELECT CASE (mp2_env%method)
677 mp2_env%ri_rpa%ener_axk = mp2_env%ri_rpa%ener_axk*mp2_env%ri_rpa%scale_rpa
1627 IF (mp2_env%ri_g0w0%corr_mos_occ + mp2_env%ri_g0w0%corr_mos_virt /= &
[all …]
H A Dmp2_ri_gpw.F702 mp2_env%ri_grad%P_ab(:, :) = mp2_env%ri_grad%P_ab(:, :)*amp_fac
1075 mp2_env%ri_grad%P_ij = 0.0_dp
1076 mp2_env%ri_grad%P_ab = 0.0_dp
1078 mp2_env%ri_grad%Gamma_P_ia = 0.0_dp
1440 mem_real = mp2_env%mp2_memory
1775 mp2_env%ri_grad%P_ab(:, :) = mp2_env%ri_grad%P_ab + external_ab
1778 mp2_env%ri_grad%P_ab_beta(:, :) = mp2_env%ri_grad%P_ab_beta + external_ab
2802 … mp2_env%ri_grad%P_ij_beta(my_i, my_j) = mp2_env%ri_grad%P_ij_beta(my_i, my_j) - P_ij_elem
2803 … mp2_env%ri_grad%P_ij_beta(my_j, my_i) = mp2_env%ri_grad%P_ij_beta(my_j, my_i) - P_ij_elem
2805 mp2_env%ri_grad%P_ij(my_i, my_j) = mp2_env%ri_grad%P_ij(my_i, my_j) - P_ij_elem
[all …]
H A Dmp2_types.F308 SUBROUTINE mp2_env_release(mp2_env) argument
318 CPASSERT(ASSOCIATED(mp2_env))
321 IF (ASSOCIATED(mp2_env%ri_rpa%x_data)) THEN
322 CALL hfx_release(mp2_env%ri_rpa%x_data)
325 IF (mp2_env%eri_method .EQ. do_eri_mme) CALL cp_eri_mme_finalize(mp2_env%eri_mme_param)
326 IF (ASSOCIATED(mp2_env%eri_mme_param)) DEALLOCATE (mp2_env%eri_mme_param)
328 DEALLOCATE (mp2_env)
338 SUBROUTINE mp2_env_create(mp2_env) argument
347 CPASSERT(.NOT. ASSOCIATED(mp2_env))
349 ALLOCATE (mp2_env)
[all …]
H A Dmp2_ri_grad.F211 eri_method = mp2_env%eri_method
212 eri_param => mp2_env%eri_mme_param
227 G_P_ia => mp2_env%ri_grad%G_P_ia
247 0.50_dp*(mp2_env%ri_grad%Gamma_PQ + mp2_env%ri_grad%Gamma_PQ_beta)
249 DEALLOCATE (mp2_env%ri_grad%Gamma_PQ)
257 DEALLOCATE (mp2_env%ri_grad%PQ_half)
1872 … mp2_env%ri_grad%P_mo%local_data(iiB, jjB) = mp2_env%ri_grad%P_ij(i_global, j_global)
1880 … mp2_env%ri_grad%P_mo_beta%local_data(iiB, jjB) = mp2_env%ri_grad%P_ij_beta(i_global, j_global)
1891 DEALLOCATE (mp2_env%ri_grad%P_ij)
1971 DEALLOCATE (mp2_env%ri_grad%P_ab)
[all …]
H A Drpa_main.F265 IF (mp2_env%ri_rpa%do_ri_axk) THEN
269 IF (mp2_env%ri_rpa%do_rse) THEN
325 allowed_memory = mp2_env%mp2_memory
568 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
581 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
607 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
623 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
633 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
648 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
656 mp2_env%block_size_row, mp2_env%block_size_col, unit_nr, &
[all …]
H A Dmp2_ri_grad_util.F89 TYPE(mp2_type), POINTER :: mp2_env local
218 DEALLOCATE (mp2_env%ri_grad%Gamma_P_ia)
220 DEALLOCATE (mp2_env%ri_grad%Gamma_P_ia_beta)
277 mp2_env%ri_grad%Gamma_PQ(:, :) = mp2_env%ri_grad%PQ_half
286 mp2_env%ri_grad%Gamma_PQ_beta(:, :) = mp2_env%ri_grad%PQ_half
385 mp2_env, alpha_case)
1196 gd_ia, mp2_env, alpha_case) argument
1232 NULLIFY (mp2_env%ri_grad%G_P_ia)
1236 NULLIFY (mp2_env%ri_grad%G_P_ia_beta)
1502 ALLOCATE (mp2_env%ri_grad%G_P_ia(kkB)%matrix)
[all …]
H A Dmp2_optimize_ri_basis.F102 TYPE(mp2_type), POINTER :: mp2_env local
147 eps_DRI = mp2_env%ri_opt_param%DRI
148 eps_DI_rel = mp2_env%ri_opt_param%DI_rel
149 eps_step = mp2_env%ri_opt_param%eps_step
150 max_num_iter = mp2_env%ri_opt_param%max_num_iter
234 number_groups = para_env%num_pe/mp2_env%mp2_num_proc
235 color_sub = para_env%mepos/mp2_env%mp2_num_proc
608 TYPE(mp2_type), POINTER :: mp2_env local
739 TYPE(mp2_type), POINTER :: mp2_env local
1181 TYPE(mp2_type), POINTER :: mp2_env local
[all …]
H A Drpa_util.F203 TYPE(mp2_type), POINTER :: mp2_env local
373 qs_env%mp2_env%ri_rpa_im_time%exp_kpoints, periodic)
402 n_group_row = mp2_env%ri_rpa_im_time_util(1)%n_group_row
424 n_group_col = mp2_env%ri_rpa_im_time_util(1)%n_group_col
449 color_sub_row = mp2_env%ri_rpa_im_time_util(1)%color_sub_row
450 color_sub_col = mp2_env%ri_rpa_im_time_util(1)%color_sub_col
470 starts_array_cm => mp2_env%ri_rpa_im_time%starts_array_cm
471 ends_array_cm => mp2_env%ri_rpa_im_time%ends_array_cm
475 starts_array_cm_mao_occ => mp2_env%ri_rpa_im_time%starts_array_cm_mao_occ
477 ends_array_cm_mao_occ => mp2_env%ri_rpa_im_time%ends_array_cm_mao_occ
[all …]
H A Drpa_gw.F540 mp2_env%ri_g0w0%nparam_pade = num_fit_points
562 IF (mp2_env%ri_g0w0%do_gamma_only_sigma) THEN
590 IF (mp2_env%ri_g0w0%hf_like_ev_start) THEN
608 IF (mp2_env%ri_g0w0%hf_like_ev_start) THEN
1182 … mp2_env%ri_g0w0%num_kp_grids, mp2_env%ri_g0w0%eps_kpoint, &
1184 … mp2_env%ri_g0w0%do_aux_bas_gw, mp2_env%ri_g0w0%frac_aux_mos)
1651 num_poles = mp2_env%ri_g0w0%num_poles
1652 max_iter_fit = mp2_env%ri_g0w0%max_iter_fit
1653 check_fit = mp2_env%ri_g0w0%check_fit
5217 … mp2_env%ri_g0w0%num_kp_grids, mp2_env%ri_g0w0%eps_kpoint, &
[all …]
H A Dmp2_ri_libint.F101 SUBROUTINE libint_ri_mp2(dimen, RI_dimen, occupied, natom, mp2_biel, mp2_env, C, & argument
108 TYPE(mp2_type), POINTER :: mp2_env local
134 CALL calc_lai_libint(mp2_env, qs_env, para_env, &
413 SUBROUTINE calc_lai_libint(mp2_env, qs_env, para_env, & argument
418 TYPE(mp2_type), POINTER :: mp2_env local
950 IF (mp2_env%potential_parameter%potential_type == do_potential_TShPSC) THEN
1008 TYPE(mp2_type), INTENT(IN), POINTER :: mp2_env local
1204 TYPE(mp2_type), POINTER :: mp2_env local
1211 IF (mp2_env%potential_parameter%potential_type == do_potential_TShPSC) THEN
1223 ELSE IF (mp2_env%potential_parameter%potential_type == do_potential_long) THEN
[all …]
H A Dmp2_integrals.F338 eri_method = qs_env%mp2_env%eri_method
339 eri_param => qs_env%mp2_env%eri_mme_param
340 do_svd = qs_env%mp2_env%do_svd
341 eps_svd = qs_env%mp2_env%eps_svd
344 omega_pot = qs_env%mp2_env%potential_parameter%omega
349 .AND. qs_env%mp2_env%eri_method == do_eri_os) &
447 IF (qs_env%mp2_env%eri_method .EQ. do_eri_mme) THEN
765 cut_memory = qs_env%mp2_env%ri_rpa_im_time%cut_memory
778 memory_info = qs_env%mp2_env%ri_rpa_im_time%memory_info
1492 nkp_grid(1:3) = qs_env%mp2_env%ri_rpa_im_time%kp_grid(1:3)
[all …]

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