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Searched refs:tddfpt_control (Results 1 – 24 of 24) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_tddfpt2_methods.F144 tddfpt_control => dft_control%tddfpt2_control
178 IF (tddfpt_control%rks_triplets) THEN
200 nstates = tddfpt_control%nstates
248 nstates = tddfpt_control%nstates
270 IF (tddfpt_control%is_restart) THEN
291 niters = tddfpt_control%niters
311 do_hfx=do_hfx, tddfpt_control=tddfpt_control, &
346 IF (conv <= tddfpt_control%conv) THEN
446 tddfpt_control => dft_control%tddfpt2_control
451 IF (tddfpt_control%nstates <= 0) THEN
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H A Dcp_control_types.F792 NULLIFY (dft_control%tddfpt_control)
953 CPASSERT(.NOT. ASSOCIATED(tddfpt_control))
954 ALLOCATE (tddfpt_control)
955 NULLIFY (tddfpt_control%lumos)
956 NULLIFY (tddfpt_control%lumos_eigenvalues)
973 IF (ASSOCIATED(tddfpt_control)) THEN
983 DEALLOCATE (tddfpt_control%lumos)
988 DEALLOCATE (tddfpt_control)
1009 ALLOCATE (tddfpt_control)
1030 IF (ASSOCIATED(tddfpt_control)) THEN
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H A Dqs_tddfpt_eigensolver.F92 n_ev = dft_control%tddfpt_control%n_ev
100 do_kernel_save = dft_control%tddfpt_control%do_kernel
101 dft_control%tddfpt_control%do_kernel = .FALSE.
106 IF (ASSOCIATED(dft_control%tddfpt_control%lumos)) THEN
119 dft_control%tddfpt_control%do_kernel = do_kernel_save
212 tddfpt_control => dft_control%tddfpt_control
214 n_ev = tddfpt_control%n_ev
228 max_kv = tddfpt_control%max_kv
299 IF (tddfpt_control%invert_S) THEN
324 IF (tddfpt_control%invert_S) THEN
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H A Dqs_tddfpt2_subgroups.F186 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control local
195 tddfpt_control => dft_control%tddfpt2_control
202 …sub_env%is_split = tddfpt_control%nprocs > 0 .AND. tddfpt_control%nprocs*2 <= para_env_global%num_…
272 IF (tddfpt_control%mgrid_is_explicit) &
294 IF (tddfpt_control%mgrid_is_explicit) &
411 SUBROUTINE init_tddfpt_mgrid(qs_control, tddfpt_control, mgrid_saved) argument
436 qs_control%cutoff = tddfpt_control%mgrid_cutoff
438 qs_control%relative_cutoff = tddfpt_control%mgrid_relative_cutoff
440 ALLOCATE (qs_control%e_cutoff(tddfpt_control%mgrid_ngrids))
441 ngrids = tddfpt_control%mgrid_ngrids
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H A Dqs_tddfpt_utils.F120 IF (dft_control%tddfpt_control%invert_S) THEN
172 TYPE(tddfpt_control_type), POINTER :: tddfpt_control local
179 tddfpt_control => dft_control%tddfpt_control
183 IF (.NOT. ASSOCIATED(tddfpt_control%lumos)) THEN
198 n_lumos = tddfpt_control%lumos(spin)%matrix%matrix_struct%ncol_global
206 evd = tddfpt_control%lumos_eigenvalues(1, spin) - orbital_eigenvalues(n_orbits)
218 evd = tddfpt_control%lumos_eigenvalues(vo, spin) - orbital_eigenvalues(oo)
240 CALL cp_fm_get_submatrix(tddfpt_control%lumos(spin)%matrix, lumos, &
308 t_control = dft_control%tddfpt_control
H A Dqs_tddfpt2_eigensolver.F310 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control local
339 is_rks_triplets = tddfpt_control%rks_triplets
365 IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
370 ELSE IF (tddfpt_control%kernel == tddfpt_kernel_stda) THEN
650 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control local
679 nstates = tddfpt_control%nstates
691 max_krylov_vects = tddfpt_control%nkvs
739 gs_mos=gs_mos, tddfpt_control=tddfpt_control, &
759 IF (iter >= tddfpt_control%niters) nvects_new = 0
761 IF (conv > tddfpt_control%conv .AND. nvects_new > 0) THEN
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H A Dqs_tddfpt2_utils.F122 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control local
128 tddfpt_control => dft_control%tddfpt2_control
150 nmo_virt = tddfpt_control%nlumo - nmo_virt
171 nlumo=tddfpt_control%nlumo, &
516 tddfpt_control => dft_control%tddfpt2_control
522 IF (tddfpt_control%oe_corr /= oe_none) THEN
566 IF (tddfpt_control%oe_corr == oe_saop .OR. &
567 tddfpt_control%oe_corr == oe_lb .OR. &
568 tddfpt_control%oe_corr == oe_gllb) THEN
573 ELSE IF (tddfpt_control%oe_corr == oe_shift) THEN
[all …]
H A Dqs_tddfpt2_stda_utils.F99 SUBROUTINE stda_init_matrices(qs_env, stda_kernel, sub_env, work, tddfpt_control) argument
105 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control local
120 do_coulomb = .NOT. tddfpt_control%rks_triplets
130 IF (tddfpt_control%stda_control%do_ewald) THEN
H A Dqs_tddfpt_types.F78 n_ev = dft_control%tddfpt_control%n_ev
H A Dqs_tddfpt2_properties.F154 SUBROUTINE tddfpt_dipole_operator(dipole_op_mos_occ, tddfpt_control, gs_mos, qs_env) argument
157 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control local
224 SELECT CASE (tddfpt_control%dipole_form)
397 reference=tddfpt_control%dipole_reference, &
398 ref_point=tddfpt_control%dipole_ref_point)
H A Dqs_scf_post_gpw.F604 ALLOCATE (dft_control%tddfpt_control%lumos_eigenvalues(nlumos, dft_control%nspins))
606 dft_control%tddfpt_control%lumos_eigenvalues(1:nlumos, ispin) = &
609 dft_control%tddfpt_control%lumos => unoccupied_orbs
H A Dqs_environment.F596 CALL read_tddfpt_control(dft_control%tddfpt_control, dft_section)
H A Dcp_control_utils.F366 CALL tddfpt_control_create(dft_control%tddfpt_control)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dcp_control_types.F764 NULLIFY (dft_control%tddfpt_control)
925 CPASSERT(.NOT. ASSOCIATED(tddfpt_control))
926 ALLOCATE (tddfpt_control)
927 NULLIFY (tddfpt_control%lumos)
928 NULLIFY (tddfpt_control%lumos_eigenvalues)
945 IF (ASSOCIATED(tddfpt_control)) THEN
955 DEALLOCATE (tddfpt_control%lumos)
960 DEALLOCATE (tddfpt_control)
981 ALLOCATE (tddfpt_control)
1002 IF (ASSOCIATED(tddfpt_control)) THEN
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H A Dqs_tddfpt_eigensolver.F92 n_ev = dft_control%tddfpt_control%n_ev
100 do_kernel_save = dft_control%tddfpt_control%do_kernel
101 dft_control%tddfpt_control%do_kernel = .FALSE.
106 IF (ASSOCIATED(dft_control%tddfpt_control%lumos)) THEN
119 dft_control%tddfpt_control%do_kernel = do_kernel_save
212 tddfpt_control => dft_control%tddfpt_control
214 n_ev = tddfpt_control%n_ev
228 max_kv = tddfpt_control%max_kv
299 IF (tddfpt_control%invert_S) THEN
324 IF (tddfpt_control%invert_S) THEN
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H A Dqs_tddfpt2_subgroups.F182 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control local
191 tddfpt_control => dft_control%tddfpt2_control
197 …sub_env%is_split = tddfpt_control%nprocs > 0 .AND. tddfpt_control%nprocs*2 <= para_env_global%num_…
266 IF (tddfpt_control%mgrid_is_explicit) &
285 IF (tddfpt_control%mgrid_is_explicit) &
388 SUBROUTINE init_tddfpt_mgrid(qs_control, tddfpt_control, mgrid_saved) argument
413 qs_control%cutoff = tddfpt_control%mgrid_cutoff
415 qs_control%relative_cutoff = tddfpt_control%mgrid_relative_cutoff
417 ALLOCATE (qs_control%e_cutoff(tddfpt_control%mgrid_ngrids))
418 ngrids = tddfpt_control%mgrid_ngrids
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H A Dqs_tddfpt_utils.F120 IF (dft_control%tddfpt_control%invert_S) THEN
172 TYPE(tddfpt_control_type), POINTER :: tddfpt_control local
179 tddfpt_control => dft_control%tddfpt_control
183 IF (.NOT. ASSOCIATED(tddfpt_control%lumos)) THEN
198 n_lumos = tddfpt_control%lumos(spin)%matrix%matrix_struct%ncol_global
206 evd = tddfpt_control%lumos_eigenvalues(1, spin) - orbital_eigenvalues(n_orbits)
218 evd = tddfpt_control%lumos_eigenvalues(vo, spin) - orbital_eigenvalues(oo)
240 CALL cp_fm_get_submatrix(tddfpt_control%lumos(spin)%matrix, lumos, &
308 t_control = dft_control%tddfpt_control
H A Dqs_tddfpt2_methods.F350 IF (tddfpt_control%nstates <= 0) THEN
390 tddfpt_control%rks_triplets = .FALSE.
457 IF (tddfpt_control%rks_triplets) THEN
473 nstates = tddfpt_control%nstates
516 IF (tddfpt_control%is_restart) THEN
536 niters = tddfpt_control%niters
552 … do_hfx=do_hfx, tddfpt_control=tddfpt_control, qs_env=qs_env, &
585 IF (conv <= tddfpt_control%conv) THEN
2641 nstates = tddfpt_control%nstates
2653 max_krylov_vects = tddfpt_control%nkvs
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H A Dqs_tddfpt_types.F78 n_ev = dft_control%tddfpt_control%n_ev
H A Dhartree_local_methods.F300 IF (nspins == 1 .AND. dft_control%tddfpt_control%res_etype /= tddfpt_singlet) RETURN
H A Dqs_rho0_ggrid.F436 IF (nspins == 1 .AND. dft_control%tddfpt_control%res_etype /= tddfpt_singlet) RETURN
H A Dqs_scf_post_gpw.F602 ALLOCATE (dft_control%tddfpt_control%lumos_eigenvalues(nlumos, dft_control%nspins))
604 dft_control%tddfpt_control%lumos_eigenvalues(1:nlumos, ispin) = &
607 dft_control%tddfpt_control%lumos => unoccupied_orbs
H A Dqs_environment.F576 CALL read_tddfpt_control(dft_control%tddfpt_control, dft_section)
H A Dcp_control_utils.F347 CALL tddfpt_control_create(dft_control%tddfpt_control)